Wall clock time and date at job start Mon Jan 13 2020 22:50:05 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 1.21926 * 119.99868 * 2 1 4 4 C 1.50697 * 119.99814 * 179.97438 * 2 1 3 5 5 C 1.52997 * 109.47466 * 0.02562 * 4 2 1 6 6 C 1.53000 * 109.47060 * 180.02562 * 5 4 2 7 7 C 1.54104 * 109.87688 * 184.28692 * 6 5 4 8 8 C 1.54817 * 104.18702 * 238.54456 * 7 6 5 9 9 C 1.50700 * 110.90536 * 220.92069 * 8 7 6 10 10 O 1.21283 * 119.99924 * 354.15964 * 9 8 7 11 11 N 1.34771 * 119.99766 * 174.15674 * 9 8 7 12 12 C 1.47140 * 125.59194 * 0.02671 * 11 9 8 13 13 C 1.54581 * 107.35672 * 180.89795 * 12 11 9 14 14 C 1.53744 * 102.75245 * 20.84554 * 13 12 11 15 15 C 1.52314 * 116.26614 * 197.34279 * 14 13 12 16 16 C 1.54059 * 86.61150 * 216.60208 * 15 14 13 17 17 C 1.53001 * 113.63434 * 138.95226 * 16 15 14 18 Xx 1.57000 * 109.46738 * 87.16734 * 17 16 15 19 18 O 1.42003 * 119.99828 * 149.99873 * 18 17 16 20 19 O 1.42002 * 120.00133 * 330.00124 * 18 17 16 21 20 C 1.52310 * 116.25821 * 94.99825 * 14 13 12 22 21 C 1.47707 * 125.59181 * 179.71497 * 11 9 8 23 22 C 1.54998 * 102.08662 * 339.11848 * 8 7 6 24 23 O 1.43739 * 109.88088 * 66.45253 * 6 5 4 25 24 H 1.09002 * 109.47120 * 239.99797 * 4 2 1 26 25 H 1.08998 * 109.46862 * 120.00599 * 4 2 1 27 26 H 1.09002 * 109.47153 * 59.99773 * 5 4 2 28 27 H 1.09001 * 109.46832 * 299.99964 * 5 4 2 29 28 H 1.08999 * 109.86759 * 305.44210 * 6 5 4 30 29 H 1.09001 * 110.48684 * 357.21935 * 7 6 5 31 30 H 1.08997 * 110.49178 * 119.86469 * 7 6 5 32 31 H 1.09001 * 110.93519 * 97.32720 * 8 7 6 33 32 H 1.08999 * 109.86354 * 300.34333 * 12 11 9 34 33 H 1.09001 * 109.86738 * 61.45310 * 12 11 9 35 34 H 1.08999 * 110.75480 * 139.16069 * 13 12 11 36 35 H 1.09000 * 110.75609 * 262.52569 * 13 12 11 37 36 H 1.08990 * 113.68573 * 331.02894 * 15 14 13 38 37 H 1.09004 * 113.68949 * 102.17772 * 15 14 13 39 38 H 1.09001 * 113.56904 * 269.69887 * 16 15 14 40 39 H 1.09002 * 109.46803 * 207.16418 * 17 16 15 41 40 H 1.08999 * 109.47083 * 327.16753 * 17 16 15 42 41 H 0.96697 * 113.99941 * 180.02562 * 19 18 17 43 42 H 0.96702 * 113.99865 * 180.02562 * 20 18 17 44 43 H 1.09002 * 113.68981 * 257.83009 * 21 14 13 45 44 H 1.08997 * 113.69455 * 28.97517 * 21 14 13 46 45 H 1.08996 * 110.39849 * 276.27304 * 22 11 9 47 46 H 1.08998 * 110.39351 * 38.67568 * 22 11 9 48 47 H 1.08999 * 110.62021 * 278.51993 * 23 8 7 49 48 H 1.09005 * 110.74867 * 155.59055 * 23 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 1.9727 -1.3051 0.0006 5 6 0.9785 -2.4680 0.0005 6 6 1.7435 -3.7930 0.0017 7 6 0.7541 -4.9695 -0.1067 8 6 1.0249 -5.8114 1.1639 9 6 0.9998 -7.2848 0.8482 10 8 0.6825 -7.6621 -0.2599 11 7 1.3300 -8.1829 1.7972 12 6 1.7315 -7.8633 3.1762 13 6 2.0357 -9.2005 3.8896 14 6 2.2974 -10.1592 2.7164 15 6 2.2293 -11.6473 3.0339 16 6 3.3902 -11.8201 2.0359 17 6 4.4574 -12.8124 2.5022 18 8 5.0556 -15.2276 1.7814 19 8 2.6798 -14.6113 1.9408 20 6 3.7539 -10.3490 2.3133 21 6 1.3419 -9.6499 1.6254 22 6 2.4526 -5.3543 1.5579 23 8 2.4547 -3.9457 1.2415 24 1 2.5994 -1.3624 0.8906 25 1 2.5994 -1.3632 -0.8893 26 1 0.3521 -2.4105 -0.8898 27 1 0.3515 -2.4101 0.8902 28 1 2.4442 -3.8170 -0.8329 29 1 -0.2731 -4.6048 -0.1110 30 1 0.9554 -5.5560 -1.0031 31 1 0.3089 -5.5716 1.9500 32 1 2.6236 -7.2372 3.1665 33 1 0.9196 -7.3467 3.6881 34 1 2.9209 -9.1098 4.5191 35 1 1.1770 -9.5306 4.4741 36 1 2.4968 -11.8882 4.0627 37 1 1.3018 -12.1216 2.7132 38 1 3.0617 -12.0024 1.0127 39 1 5.4164 -12.5514 2.0546 40 1 4.5405 -12.7729 3.5883 41 1 4.7092 -16.0909 1.5172 42 1 2.5288 -15.5255 1.6642 43 1 4.0372 -9.7920 1.4201 44 1 4.4566 -10.2192 3.1363 45 1 0.3418 -10.0578 1.7724 46 1 1.7192 -9.9136 0.6374 47 1 3.2013 -5.8817 0.9668 48 1 2.6275 -5.5088 2.6227 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850867.mol2 49 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 22:50:05 Heat of formation + Delta-G solvation = -107.383249 kcal Electronic energy + Delta-G solvation = -30486.201786 eV Core-core repulsion = 25969.132627 eV Total energy + Delta-G solvation = -4517.069159 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.196 amu Computer time = 1.15 seconds Orbital eigenvalues (eV) -41.76285 -40.29308 -38.64101 -36.89695 -36.72666 -32.84273 -32.55346 -32.01807 -31.93048 -31.57381 -31.39694 -30.07130 -28.35339 -27.05701 -26.87641 -24.62629 -23.59597 -22.42774 -21.57409 -20.61416 -19.58471 -19.45296 -17.77015 -17.31113 -16.88798 -16.54417 -16.16509 -15.89334 -15.51078 -15.30400 -14.96496 -14.78776 -14.52802 -14.31940 -13.91853 -13.87204 -13.70959 -13.63863 -13.57387 -13.39955 -13.33283 -13.09647 -12.81813 -12.56628 -12.50540 -12.07498 -11.99308 -11.76049 -11.64810 -11.45133 -11.30747 -11.19391 -11.12232 -10.74542 -10.18029 -10.14330 -10.12074 -10.04725 -9.82603 -9.50548 -9.15995 -9.01697 -7.49456 -7.38931 -6.88956 -5.40130 -1.81195 2.24502 2.39706 2.97947 3.13400 3.24273 3.46730 3.53567 3.59350 3.84528 3.92146 4.06218 4.16399 4.35940 4.45244 4.48459 4.56603 4.63164 4.69826 4.74222 4.91579 4.94690 5.02784 5.07247 5.14151 5.15369 5.18457 5.22080 5.27874 5.33503 5.38594 5.44960 5.57683 5.64733 5.72688 5.87532 6.02099 6.09532 6.33849 6.54491 6.74524 6.98444 7.01836 7.15204 7.25085 7.31932 7.41888 7.60509 7.76038 10.70095 11.08625 Molecular weight = 327.20amu Principal moments of inertia in cm(-1) A = 0.030147 B = 0.002107 C = 0.002094 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 928.564986 B =13283.337800 C =13367.470086 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.488 3.512 3 O -0.709 6.709 4 C -0.181 4.181 5 C -0.090 4.090 6 C 0.074 3.926 7 C -0.136 4.136 8 C -0.143 4.143 9 C 0.544 3.456 10 O -0.529 6.529 11 N -0.622 5.622 12 C 0.092 3.908 13 C -0.115 4.115 14 C -0.097 4.097 15 C -0.106 4.106 16 C -0.171 4.171 17 C 0.388 3.612 18 O -0.738 6.738 19 O -0.709 6.709 20 C -0.090 4.090 21 C 0.129 3.871 22 C 0.059 3.941 23 O -0.360 6.360 24 H 0.062 0.938 25 H 0.053 0.947 26 H 0.073 0.927 27 H 0.067 0.933 28 H 0.067 0.933 29 H 0.087 0.913 30 H 0.090 0.910 31 H 0.113 0.887 32 H 0.077 0.923 33 H 0.075 0.925 34 H 0.089 0.911 35 H 0.087 0.913 36 H 0.099 0.901 37 H 0.093 0.907 38 H 0.141 0.859 39 H 0.138 0.862 40 H 0.137 0.863 41 H 0.327 0.673 42 H 0.327 0.673 43 H 0.100 0.900 44 H 0.103 0.897 45 H 0.078 0.922 46 H 0.083 0.917 47 H 0.058 0.942 48 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.032 -30.765 11.859 33.713 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 -0.618 6.618 2 C 0.325 3.675 3 O -0.626 6.626 4 C -0.220 4.220 5 C -0.128 4.128 6 C 0.017 3.983 7 C -0.174 4.174 8 C -0.164 4.164 9 C 0.333 3.667 10 O -0.405 6.405 11 N -0.358 5.358 12 C -0.030 4.030 13 C -0.153 4.153 14 C -0.098 4.098 15 C -0.144 4.144 16 C -0.188 4.188 17 C 0.345 3.655 18 O -0.569 6.569 19 O -0.539 6.539 20 C -0.127 4.127 21 C 0.007 3.993 22 C -0.018 4.018 23 O -0.278 6.278 24 H 0.081 0.919 25 H 0.072 0.928 26 H 0.092 0.908 27 H 0.086 0.914 28 H 0.085 0.915 29 H 0.106 0.894 30 H 0.108 0.892 31 H 0.131 0.869 32 H 0.095 0.905 33 H 0.094 0.906 34 H 0.107 0.893 35 H 0.106 0.894 36 H 0.117 0.883 37 H 0.111 0.889 38 H 0.159 0.841 39 H 0.156 0.844 40 H 0.155 0.845 41 H 0.161 0.839 42 H 0.161 0.839 43 H 0.118 0.882 44 H 0.121 0.879 45 H 0.096 0.904 46 H 0.101 0.899 47 H 0.076 0.924 48 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 7.115 -28.927 11.733 32.017 hybrid contribution -0.297 -2.272 -0.537 2.353 sum 6.818 -31.198 11.196 33.841 Atomic orbital electron populations 1.90585 1.18115 1.90754 1.62333 1.18341 0.86405 0.86574 0.76202 1.90604 1.74216 1.34933 1.62816 1.22531 0.99358 0.99319 1.00826 1.21440 0.97577 0.90684 1.03075 1.23088 0.92615 0.96241 0.86386 1.22999 1.01863 0.95615 0.96873 1.22905 1.00935 0.90972 1.01622 1.20114 0.75885 0.87417 0.83316 1.90726 1.47236 1.80730 1.21782 1.48532 1.68792 1.06301 1.12128 1.22291 1.00975 0.97861 0.81920 1.22480 1.03384 0.93167 0.96278 1.21942 0.94689 0.96127 0.97027 1.22873 0.99601 0.93065 0.98838 1.24100 0.98207 0.91014 1.05521 1.31963 0.96057 0.38878 0.98592 1.93409 1.38084 1.31645 1.93728 1.93431 1.38314 1.28620 1.93567 1.23059 0.97445 0.88169 1.04006 1.21826 0.98935 0.80128 0.98413 1.23464 0.93294 0.84128 1.00953 1.89009 1.76332 1.21624 1.40877 0.91910 0.92786 0.90811 0.91383 0.91483 0.89404 0.89157 0.86878 0.90505 0.90624 0.89273 0.89397 0.88304 0.88868 0.84085 0.84429 0.84476 0.83884 0.83856 0.88185 0.87876 0.90386 0.89880 0.92368 0.88721 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -25.60 16.88 -20.23 -0.34 -25.94 16 2 C 0.49 16.82 8.05 36.00 0.29 17.11 16 3 O -0.71 -26.85 18.00 -20.23 -0.36 -27.21 16 4 C -0.18 -4.78 5.69 -27.89 -0.16 -4.94 16 5 C -0.09 -1.98 3.99 -26.73 -0.11 -2.09 16 6 C 0.07 1.25 3.41 -26.15 -0.09 1.16 16 7 C -0.14 -1.93 6.02 -25.20 -0.15 -2.08 16 8 C -0.14 -1.61 3.00 -89.76 -0.27 -1.88 16 9 C 0.54 5.98 7.23 -10.99 -0.08 5.90 16 10 O -0.53 -7.84 15.78 5.56 0.09 -7.75 16 11 N -0.62 -4.40 3.34 -170.79 -0.57 -4.97 16 12 C 0.09 0.36 6.03 -2.86 -0.02 0.34 16 13 C -0.12 -0.14 6.34 -25.51 -0.16 -0.30 16 14 C -0.10 -0.16 0.93 -154.50 -0.14 -0.30 16 15 C -0.11 -0.17 6.91 -26.53 -0.18 -0.35 16 16 C -0.17 -0.19 3.38 -89.56 -0.30 -0.49 16 17 C 0.39 0.41 9.38 37.16 0.35 0.76 16 18 O -0.74 -10.36 17.78 -57.73 -1.03 -11.38 16 19 O -0.71 -8.82 16.98 -57.73 -0.98 -9.80 16 20 C -0.09 0.03 6.96 -26.53 -0.18 -0.15 16 21 C 0.13 0.70 6.18 -3.01 -0.02 0.68 16 22 C 0.06 0.65 6.17 38.21 0.24 0.88 16 23 O -0.36 -5.91 10.81 -35.23 -0.38 -6.29 16 24 H 0.06 1.61 7.89 -51.93 -0.41 1.20 16 25 H 0.05 1.34 8.14 -51.93 -0.42 0.91 16 26 H 0.07 1.65 8.10 -51.93 -0.42 1.23 16 27 H 0.07 1.57 8.10 -51.93 -0.42 1.14 16 28 H 0.07 1.11 8.14 -51.93 -0.42 0.68 16 29 H 0.09 1.27 7.70 -51.93 -0.40 0.87 16 30 H 0.09 1.30 6.94 -51.93 -0.36 0.94 16 31 H 0.11 1.16 8.14 -51.93 -0.42 0.74 16 32 H 0.08 0.26 5.88 -51.93 -0.31 -0.05 16 33 H 0.08 0.30 8.14 -51.93 -0.42 -0.12 16 34 H 0.09 -0.05 7.99 -51.93 -0.42 -0.47 16 35 H 0.09 0.11 8.14 -51.93 -0.42 -0.32 16 36 H 0.10 0.00 7.90 -51.93 -0.41 -0.41 16 37 H 0.09 0.37 8.12 -51.93 -0.42 -0.05 16 38 H 0.14 0.44 8.14 -51.93 -0.42 0.02 16 39 H 0.14 -0.26 8.14 -51.93 -0.42 -0.68 16 40 H 0.14 -0.38 7.85 -51.93 -0.41 -0.79 16 41 H 0.33 4.06 8.90 45.56 0.41 4.47 16 42 H 0.33 3.76 8.90 45.56 0.41 4.17 16 43 H 0.10 0.06 8.13 -51.93 -0.42 -0.36 16 44 H 0.10 -0.32 8.01 -51.93 -0.42 -0.73 16 45 H 0.08 0.46 8.14 -51.93 -0.42 0.04 16 46 H 0.08 0.54 8.00 -51.93 -0.42 0.13 16 47 H 0.06 0.59 8.04 -51.93 -0.42 0.17 16 48 H 0.09 0.75 6.30 -51.93 -0.33 0.43 16 LS Contribution 387.14 15.07 5.83 5.83 Total: -1.00 -52.82 387.14 -7.27 -60.10 By element: Atomic # 1 Polarization: 21.70 SS G_CDS: -8.54 Total: 13.16 kcal Atomic # 6 Polarization: 15.24 SS G_CDS: -0.99 Total: 14.25 kcal Atomic # 7 Polarization: -4.40 SS G_CDS: -0.57 Total: -4.97 kcal Atomic # 8 Polarization: -85.36 SS G_CDS: -3.01 Total: -88.37 kcal Total LS contribution 5.83 Total: 5.83 kcal Total: -52.82 -7.27 -60.10 kcal The number of atoms in the molecule is 48 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. REAL300009850867.mol2 49 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 -47.284 kcal (2) G-P(sol) polarization free energy of solvation -52.825 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -100.109 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.275 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -60.099 kcal (6) G-S(sol) free energy of system = (1) + (5) -107.383 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.15 seconds