Wall clock time and date at job start Mon Jan 13 2020 22:32:42 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21924 * 1 3 3 O 1.21924 * 119.99856 * 2 1 4 4 C 1.50700 * 120.00302 * 180.02562 * 2 1 3 5 5 C 1.53002 * 109.47060 * 359.97438 * 4 2 1 6 6 C 1.52997 * 109.46910 * 179.97438 * 5 4 2 7 7 C 1.54992 * 110.61824 * 179.47852 * 6 5 4 8 8 C 1.54803 * 102.09648 * 155.52827 * 7 6 5 9 9 C 1.50703 * 110.49108 * 220.44461 * 8 7 6 10 10 O 1.21281 * 119.99468 * 356.21679 * 9 8 7 11 11 N 1.34774 * 120.00408 * 176.21994 * 9 8 7 12 12 C 1.46881 * 120.47616 * 179.97438 * 11 9 8 13 13 C 1.53330 * 108.76757 * 124.53872 * 12 11 9 14 14 C 1.52761 * 109.09640 * 52.53530 * 13 12 11 15 15 C 1.53419 * 113.47808 * 73.24019 * 14 13 12 16 16 C 1.53851 * 86.97204 * 89.36894 * 15 14 13 17 17 C 1.53000 * 113.60116 * 139.71839 * 16 15 14 18 Xx 1.57000 * 109.46844 * 175.00427 * 17 16 15 19 18 O 1.42010 * 119.99867 * 269.99995 * 18 17 16 20 19 O 1.41997 * 120.00475 * 90.00188 * 18 17 16 21 20 C 1.53395 * 113.52344 * 171.07371 * 14 13 12 22 21 C 1.52752 * 113.00956 * 302.21840 * 14 13 12 23 22 C 1.46885 * 120.47370 * 0.02562 * 11 9 8 24 23 C 1.54097 * 104.18634 * 339.11899 * 8 7 6 25 24 O 1.43742 * 107.29486 * 357.97274 * 24 8 7 26 25 H 1.09001 * 109.46987 * 239.99767 * 4 2 1 27 26 H 1.09003 * 109.47558 * 119.99971 * 4 2 1 28 27 H 1.09001 * 109.46929 * 60.00322 * 5 4 2 29 28 H 1.08990 * 109.47197 * 300.00343 * 5 4 2 30 29 H 1.09005 * 110.67752 * 56.51448 * 6 5 4 31 30 H 1.08999 * 110.90853 * 37.32384 * 7 6 5 32 31 H 1.09008 * 110.90863 * 273.72830 * 7 6 5 33 32 H 1.09005 * 110.60483 * 97.85187 * 8 7 6 34 33 H 1.08997 * 109.59030 * 4.75887 * 12 11 9 35 34 H 1.08998 * 109.70823 * 244.39290 * 12 11 9 36 35 H 1.08998 * 109.53048 * 292.65693 * 13 12 11 37 36 H 1.09000 * 109.53500 * 172.42554 * 13 12 11 38 37 H 1.08996 * 113.62932 * 334.85479 * 15 14 13 39 38 H 1.08995 * 113.71531 * 203.90098 * 15 14 13 40 39 H 1.08997 * 113.60811 * 270.51210 * 16 15 14 41 40 H 1.09002 * 109.47398 * 295.00427 * 17 16 15 42 41 H 1.09001 * 109.47194 * 55.00607 * 17 16 15 43 42 H 0.96698 * 113.99746 * 179.97438 * 19 18 17 44 43 H 0.96694 * 114.00576 * 179.97438 * 20 18 17 45 44 H 1.08999 * 113.62969 * 156.14608 * 21 14 13 46 45 H 1.09002 * 113.62924 * 25.19868 * 21 14 13 47 46 H 1.08999 * 109.53635 * 177.66505 * 22 14 13 48 47 H 1.09000 * 109.53891 * 297.89610 * 22 14 13 49 48 H 1.09010 * 109.58578 * 355.24425 * 23 11 9 50 49 H 1.09001 * 109.58835 * 115.52407 * 23 11 9 51 50 H 1.09005 * 109.87989 * 117.39532 * 24 8 7 52 51 H 1.08998 * 109.88102 * 238.39544 * 24 8 7 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 0.9786 -2.4680 -0.0005 6 6 1.7437 -3.7930 -0.0017 7 6 0.7605 -4.9910 0.0116 8 6 1.6142 -6.1183 -0.6182 9 6 0.7807 -6.9468 -1.5617 10 8 -0.4055 -6.7228 -1.6790 11 7 1.3534 -7.9366 -2.2750 12 6 0.5508 -8.7508 -3.1971 13 6 1.1844 -8.6857 -4.5918 14 6 2.6634 -9.0532 -4.4865 15 6 2.9059 -10.5486 -4.2445 16 6 2.9253 -10.7097 -5.7744 17 6 3.9980 -11.6793 -6.2747 18 8 3.0171 -12.8983 -8.3393 19 8 4.5479 -11.0105 -8.7162 20 6 3.3481 -9.2323 -5.8474 21 6 3.4367 -8.1484 -3.5291 22 6 2.7889 -8.2172 -2.1405 23 6 2.7184 -5.3698 -1.3896 24 8 2.4647 -3.9627 -1.2410 25 1 2.5995 -1.3631 0.8894 26 1 2.5995 -1.3624 -0.8906 27 1 0.3517 -2.4101 -0.8902 28 1 0.3523 -2.4105 0.8897 29 1 2.4241 -3.8454 0.8484 30 1 -0.1175 -4.7805 -0.5991 31 1 0.4712 -5.2456 1.0313 32 1 2.0504 -6.7480 0.1572 33 1 -0.4660 -8.3603 -3.2391 34 1 0.5312 -9.7847 -2.8526 35 1 1.0873 -7.6755 -4.9894 36 1 0.6802 -9.3893 -5.2544 37 1 2.0694 -11.0545 -3.7625 38 1 3.8627 -10.7663 -3.7700 39 1 1.9435 -10.9059 -6.2051 40 1 4.9855 -11.2758 -6.0506 41 1 3.8776 -12.6421 -5.7780 42 1 2.9888 -12.9364 -9.3052 43 1 4.3944 -11.2043 -9.6510 44 1 4.4276 -9.0846 -5.8162 45 1 2.8673 -8.6796 -6.6546 46 1 4.4715 -8.4849 -3.4653 47 1 3.4080 -7.1219 -3.8943 48 1 3.2466 -7.4751 -1.4863 49 1 2.9287 -9.2123 -1.7182 50 1 3.6946 -5.6165 -0.9721 51 1 2.6860 -5.6452 -2.4437 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850816.mol2 52 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:32:42 Heat of formation + Delta-G solvation = -112.882351 kcal Electronic energy + Delta-G solvation = -33000.745423 eV Core-core repulsion = 28327.900186 eV Total energy + Delta-G solvation = -4672.845237 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 341.211 amu Computer time = 1.70 seconds Orbital eigenvalues (eV) -41.81654 -40.48512 -38.68021 -36.88457 -36.67747 -33.18005 -32.65568 -32.32779 -31.93783 -31.91388 -31.42078 -31.39440 -28.66968 -28.00883 -26.93790 -24.73902 -24.34621 -23.75030 -22.34103 -21.44585 -20.66269 -19.88386 -18.45710 -17.51857 -17.38351 -16.77766 -16.57473 -16.49280 -15.82383 -15.54002 -15.35393 -15.29960 -14.80303 -14.66201 -14.51553 -14.13899 -13.85235 -13.81718 -13.69221 -13.61186 -13.50454 -13.42612 -13.21610 -12.99810 -12.77890 -12.36346 -12.27748 -12.10422 -11.96294 -11.92002 -11.76686 -11.31350 -11.25697 -11.23018 -11.16293 -10.95663 -10.75784 -10.27703 -10.13499 -10.04929 -10.03936 -9.81843 -9.45173 -9.11809 -9.01139 -7.47244 -7.36620 -6.87210 -5.40093 -1.80152 2.28858 2.49623 3.01061 3.14384 3.28377 3.49719 3.57871 3.81248 3.90591 3.94261 4.06121 4.13585 4.33475 4.37540 4.46616 4.58170 4.58297 4.67522 4.70118 4.76064 4.78668 4.88178 4.96223 5.06696 5.08706 5.15690 5.21847 5.25957 5.28343 5.31727 5.39064 5.47055 5.49507 5.56445 5.64745 5.67186 5.80236 5.87623 6.03663 6.25199 6.37365 6.55692 6.74808 6.92495 7.01743 7.16694 7.27674 7.34072 7.43435 7.60933 7.84031 10.72284 11.10701 Molecular weight = 341.21amu Principal moments of inertia in cm(-1) A = 0.020224 B = 0.002128 C = 0.002040 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1384.127266 B =13156.392933 C =13720.157934 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.488 3.512 3 O -0.709 6.709 4 C -0.180 4.180 5 C -0.086 4.086 6 C 0.076 3.924 7 C -0.135 4.135 8 C -0.148 4.148 9 C 0.528 3.472 10 O -0.525 6.525 11 N -0.615 5.615 12 C 0.112 3.888 13 C -0.115 4.115 14 C -0.074 4.074 15 C -0.097 4.097 16 C -0.176 4.176 17 C 0.390 3.610 18 O -0.735 6.735 19 O -0.717 6.717 20 C -0.122 4.122 21 C -0.123 4.123 22 C 0.101 3.899 23 C 0.057 3.943 24 O -0.361 6.361 25 H 0.053 0.947 26 H 0.062 0.938 27 H 0.069 0.931 28 H 0.075 0.925 29 H 0.068 0.932 30 H 0.098 0.902 31 H 0.083 0.917 32 H 0.108 0.892 33 H 0.097 0.903 34 H 0.067 0.933 35 H 0.080 0.920 36 H 0.081 0.919 37 H 0.097 0.903 38 H 0.099 0.901 39 H 0.141 0.859 40 H 0.137 0.863 41 H 0.136 0.864 42 H 0.327 0.673 43 H 0.328 0.672 44 H 0.097 0.903 45 H 0.088 0.912 46 H 0.082 0.918 47 H 0.081 0.919 48 H 0.093 0.907 49 H 0.071 0.929 50 H 0.064 0.936 51 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.051 -34.587 -5.094 36.112 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.617 6.617 2 C 0.325 3.675 3 O -0.626 6.626 4 C -0.220 4.220 5 C -0.124 4.124 6 C 0.019 3.981 7 C -0.173 4.173 8 C -0.169 4.169 9 C 0.316 3.684 10 O -0.400 6.400 11 N -0.350 5.350 12 C -0.010 4.010 13 C -0.154 4.154 14 C -0.074 4.074 15 C -0.134 4.134 16 C -0.194 4.194 17 C 0.347 3.653 18 O -0.565 6.565 19 O -0.548 6.548 20 C -0.159 4.159 21 C -0.161 4.161 22 C -0.022 4.022 23 C -0.021 4.021 24 O -0.280 6.280 25 H 0.072 0.928 26 H 0.081 0.919 27 H 0.088 0.912 28 H 0.094 0.906 29 H 0.086 0.914 30 H 0.117 0.883 31 H 0.102 0.898 32 H 0.126 0.874 33 H 0.116 0.884 34 H 0.085 0.915 35 H 0.099 0.901 36 H 0.099 0.901 37 H 0.116 0.884 38 H 0.117 0.883 39 H 0.159 0.841 40 H 0.155 0.845 41 H 0.154 0.846 42 H 0.161 0.839 43 H 0.163 0.837 44 H 0.115 0.885 45 H 0.107 0.893 46 H 0.101 0.899 47 H 0.099 0.901 48 H 0.111 0.889 49 H 0.090 0.910 50 H 0.082 0.918 51 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges 8.394 -33.749 -3.767 34.980 hybrid contribution 0.244 -1.046 -1.716 2.025 sum 8.637 -34.795 -5.484 36.268 Atomic orbital electron populations 1.90593 1.18093 1.90728 1.62242 1.18333 0.86417 0.86550 0.76233 1.90603 1.74215 1.34908 1.62868 1.22531 0.99333 0.99344 1.00787 1.21282 0.97541 0.90168 1.03371 1.23482 0.91851 0.96434 0.86318 1.23214 0.99692 0.92385 1.02024 1.22773 0.97864 0.98235 0.98077 1.20489 0.88134 0.79388 0.80416 1.90718 1.15912 1.67791 1.65598 1.48026 1.09283 1.34387 1.43323 1.21562 0.96607 0.94917 0.87927 1.21784 0.92650 1.03535 0.97384 1.21494 0.96604 0.93256 0.96034 1.23301 1.04380 0.97443 0.88309 1.24052 1.02184 0.96626 0.96549 1.31981 1.00895 1.01821 0.30611 1.93406 1.76558 1.64396 1.22131 1.93411 1.74959 1.62457 1.23967 1.23239 1.01857 0.93045 0.97740 1.21945 0.98782 1.01080 0.94279 1.21888 0.80433 1.02340 0.97560 1.23179 0.95722 0.83106 1.00095 1.89020 1.76653 1.20929 1.41391 0.92800 0.91910 0.91180 0.90620 0.91432 0.88306 0.89819 0.87445 0.88449 0.91456 0.90140 0.90059 0.88441 0.88254 0.84102 0.84481 0.84588 0.83864 0.83734 0.88462 0.89301 0.89899 0.90085 0.88887 0.91039 0.91783 0.90036 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.70 -25.87 16.88 -20.23 -0.34 -26.21 16 2 C 0.49 16.96 8.05 36.01 0.29 17.25 16 3 O -0.71 -27.02 18.00 -20.23 -0.36 -27.38 16 4 C -0.18 -4.80 5.70 -27.88 -0.16 -4.96 16 5 C -0.09 -1.93 4.28 -26.73 -0.11 -2.05 16 6 C 0.08 1.27 3.33 -25.68 -0.09 1.19 16 7 C -0.14 -1.90 5.93 -24.73 -0.15 -2.04 16 8 C -0.15 -1.54 2.53 -90.25 -0.23 -1.77 16 9 C 0.53 5.88 6.91 -10.99 -0.08 5.80 16 10 O -0.53 -8.14 14.86 5.56 0.08 -8.05 16 11 N -0.62 -4.26 2.90 -172.64 -0.50 -4.76 16 12 C 0.11 0.64 6.29 -3.66 -0.02 0.62 16 13 C -0.12 -0.46 5.20 -26.68 -0.14 -0.60 16 14 C -0.07 -0.13 0.75 -154.34 -0.12 -0.25 16 15 C -0.10 0.10 6.42 -26.07 -0.17 -0.07 16 16 C -0.18 -0.17 4.01 -89.73 -0.36 -0.53 16 17 C 0.39 0.53 9.00 37.16 0.33 0.87 16 18 O -0.73 -10.27 17.78 -57.73 -1.03 -11.29 16 19 O -0.72 -9.86 17.78 -57.73 -1.03 -10.89 16 20 C -0.12 -0.28 6.78 -26.08 -0.18 -0.46 16 21 C -0.12 -0.29 5.21 -26.66 -0.14 -0.42 16 22 C 0.10 0.34 5.39 -3.64 -0.02 0.32 16 23 C 0.06 0.62 5.59 37.73 0.21 0.83 16 24 O -0.36 -6.11 10.89 -35.23 -0.38 -6.50 16 25 H 0.05 1.32 8.14 -51.93 -0.42 0.90 16 26 H 0.06 1.63 7.92 -51.93 -0.41 1.22 16 27 H 0.07 1.71 8.10 -51.93 -0.42 1.29 16 28 H 0.08 1.70 8.10 -51.93 -0.42 1.28 16 29 H 0.07 1.02 8.14 -51.93 -0.42 0.59 16 30 H 0.10 1.66 6.84 -51.93 -0.36 1.30 16 31 H 0.08 1.01 8.14 -51.92 -0.42 0.59 16 32 H 0.11 0.78 7.96 -51.93 -0.41 0.37 16 33 H 0.10 0.82 6.98 -51.93 -0.36 0.46 16 34 H 0.07 0.25 7.42 -51.93 -0.39 -0.14 16 35 H 0.08 0.50 8.14 -51.93 -0.42 0.08 16 36 H 0.08 0.24 7.31 -51.93 -0.38 -0.14 16 37 H 0.10 -0.12 7.32 -51.93 -0.38 -0.50 16 38 H 0.10 -0.33 8.04 -51.93 -0.42 -0.75 16 39 H 0.14 0.34 7.61 -51.93 -0.39 -0.05 16 40 H 0.14 -0.25 7.84 -51.93 -0.41 -0.66 16 41 H 0.14 -0.28 8.14 -51.93 -0.42 -0.70 16 42 H 0.33 4.10 8.90 45.56 0.41 4.50 16 43 H 0.33 4.07 8.90 45.56 0.41 4.47 16 44 H 0.10 0.15 7.85 -51.93 -0.41 -0.26 16 45 H 0.09 0.41 8.09 -51.93 -0.42 -0.01 16 46 H 0.08 0.02 8.12 -51.93 -0.42 -0.40 16 47 H 0.08 0.35 7.40 -51.93 -0.38 -0.03 16 48 H 0.09 0.33 4.40 -51.92 -0.23 0.10 16 49 H 0.07 0.11 8.06 -51.93 -0.42 -0.31 16 50 H 0.06 0.52 7.66 -51.93 -0.40 0.12 16 51 H 0.08 0.81 6.19 -51.93 -0.32 0.49 16 LS Contribution 398.19 15.07 6.00 6.00 Total: -1.00 -53.83 398.19 -7.73 -61.55 By element: Atomic # 1 Polarization: 22.86 SS G_CDS: -9.05 Total: 13.81 kcal Atomic # 6 Polarization: 14.85 SS G_CDS: -1.11 Total: 13.74 kcal Atomic # 7 Polarization: -4.26 SS G_CDS: -0.50 Total: -4.76 kcal Atomic # 8 Polarization: -87.27 SS G_CDS: -3.06 Total: -90.33 kcal Total LS contribution 6.00 Total: 6.00 kcal Total: -53.83 -7.73 -61.55 kcal The number of atoms in the molecule is 51 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300009850816.mol2 52 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute -51.329 kcal (2) G-P(sol) polarization free energy of solvation -53.827 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -105.156 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.727 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.554 kcal (6) G-S(sol) free energy of system = (1) + (5) -112.882 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.70 seconds