Wall clock time and date at job start Mon Jan 13 2020 22:01:40 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 1.21926 * 1 3 3 O 1.21917 * 119.99792 * 2 1 4 4 C 1.50697 * 120.00143 * 180.02562 * 2 1 3 5 5 O 1.42896 * 109.47160 * 359.97438 * 4 2 1 6 6 C 1.35718 * 116.99986 * 180.02562 * 5 4 2 7 7 C 1.38994 * 119.90946 * 179.97438 * 6 5 4 8 8 C 1.37708 * 120.08606 * 180.02562 * 7 6 5 9 9 C 1.39733 * 119.90877 * 359.97438 * 8 7 6 10 10 C 1.47612 * 120.08246 * 179.97438 * 9 8 7 11 11 O 1.21581 * 120.00484 * 321.39003 * 10 9 8 12 12 N 1.34778 * 119.99495 * 141.38693 * 10 9 8 13 13 C 1.47603 * 118.64460 * 186.75876 * 12 10 9 14 14 C 1.53949 * 112.14224 * 222.13143 * 13 12 10 15 15 C 1.50881 * 110.09588 * 40.56814 * 14 13 12 16 16 C 1.52571 * 109.35566 * 268.11123 * 15 14 13 17 Xx 1.57005 * 108.51060 * 206.26086 * 16 15 14 18 17 O 1.42005 * 119.99675 * 149.99976 * 17 16 15 19 18 O 1.42002 * 120.00285 * 330.00406 * 17 16 15 20 19 C 1.47100 * 114.32333 * 85.01120 * 16 15 14 21 20 C 1.44578 * 118.64532 * 6.73853 * 12 10 9 22 21 C 1.39728 * 119.82629 * 0.27189 * 9 8 7 23 22 C 1.37705 * 119.91084 * 359.49420 * 22 9 8 24 23 H 1.09002 * 109.47139 * 239.99244 * 4 2 1 25 24 H 1.08999 * 109.47275 * 119.99324 * 4 2 1 26 25 H 1.08001 * 119.95836 * 0.02562 * 7 6 5 27 26 H 1.08003 * 120.04312 * 179.97438 * 8 7 6 28 27 H 1.08999 * 108.94415 * 101.44601 * 13 12 10 29 28 H 1.08998 * 108.87227 * 342.77260 * 13 12 10 30 29 H 1.08991 * 109.37020 * 280.37085 * 14 13 12 31 30 H 1.09004 * 109.25837 * 160.69163 * 14 13 12 32 31 H 1.08995 * 109.49172 * 148.14741 * 15 14 13 33 32 H 1.08996 * 109.50839 * 28.08528 * 15 14 13 34 33 H 1.08993 * 108.51633 * 323.91637 * 16 15 14 35 34 H 0.96693 * 113.99852 * 179.97438 * 18 17 16 36 35 H 0.96700 * 113.99441 * 359.97438 * 19 17 16 37 36 H 1.09002 * 109.32754 * 57.45809 * 20 16 15 38 37 H 1.08997 * 109.32510 * 176.93220 * 20 16 15 39 38 H 1.08994 * 109.45698 * 209.31080 * 21 12 10 40 39 H 1.09001 * 109.45086 * 329.23693 * 21 12 10 41 40 H 1.07999 * 120.04625 * 179.72229 * 22 9 8 42 41 H 1.07997 * 119.95418 * 180.21210 * 23 22 9 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 8 1.0442 -2.3912 -0.0005 6 6 1.5630 -3.6453 -0.0004 7 6 0.7146 -4.7463 0.0002 8 6 1.2371 -6.0204 0.0008 9 6 2.6221 -6.2055 0.0002 10 6 3.1863 -7.5696 0.0015 11 8 2.6588 -8.4451 0.6597 12 7 4.2862 -7.8444 -0.7273 13 6 4.7374 -9.2463 -0.8262 14 6 6.2664 -9.3740 -0.7010 15 6 6.7788 -8.4405 0.3679 16 6 7.1619 -7.1069 -0.2665 17 8 9.2298 -5.5754 0.0319 18 8 8.2888 -6.6680 2.0245 19 6 6.0417 -6.1663 -0.4227 20 6 4.9753 -6.7540 -1.3803 21 6 3.4715 -5.0961 0.0048 22 6 2.9412 -3.8252 -0.0007 23 1 2.5995 -1.3631 0.8893 24 1 2.5993 -1.3625 -0.8906 25 1 -0.3558 -4.6023 0.0003 26 1 0.5772 -6.8754 0.0018 27 1 4.4261 -9.6511 -1.7892 28 1 4.2675 -9.8248 -0.0309 29 1 6.7296 -9.1206 -1.6545 30 1 6.5211 -10.4004 -0.4370 31 1 7.6539 -8.8805 0.8460 32 1 6.0002 -8.2783 1.1132 33 1 7.5873 -7.3014 -1.2509 34 1 9.8646 -5.2044 0.6599 35 1 7.5910 -7.2608 2.3355 36 1 5.5888 -5.9798 0.5510 37 1 6.4140 -5.2266 -0.8305 38 1 5.4617 -7.1211 -2.2839 39 1 4.2574 -5.9776 -1.6449 40 1 4.5425 -5.2350 0.0089 41 1 3.5971 -2.9672 -0.0006 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850724.mol2 42 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 22:01:40 Heat of formation + Delta-G solvation = -68.856828 kcal Electronic energy + Delta-G solvation = -28126.642913 eV Core-core repulsion = 23821.404961 eV Total energy + Delta-G solvation = -4305.237952 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 1.35 seconds Orbital eigenvalues (eV) -41.57961 -39.69894 -38.40462 -37.48980 -36.44388 -34.77676 -33.95983 -32.42935 -31.74484 -31.52262 -31.10118 -30.30634 -27.89314 -27.22371 -26.11541 -23.70875 -23.19748 -21.92641 -21.29876 -19.72350 -18.28362 -18.16934 -17.75425 -17.14648 -16.54222 -15.93944 -15.68679 -15.48695 -15.18634 -15.05267 -14.71030 -14.37414 -14.23586 -13.95329 -13.87160 -13.74985 -13.59766 -13.27057 -13.18756 -13.08043 -12.91056 -12.63538 -12.54671 -12.14313 -12.03335 -11.91972 -11.86097 -11.78227 -10.64154 -10.48503 -10.24036 -10.17085 -9.84765 -9.54485 -9.10657 -8.69130 -8.06771 -7.88564 -7.74886 -7.38055 -5.38606 -1.52040 0.92668 1.27852 2.19981 2.41649 3.14175 3.39769 3.56396 3.66064 3.68849 3.74691 3.85313 4.01142 4.12747 4.26110 4.29165 4.56582 4.65569 4.73602 4.81452 4.84957 4.95200 4.98913 5.08300 5.14333 5.14971 5.18232 5.24268 5.39172 5.58112 5.75181 5.80807 5.90612 6.06932 6.20923 6.29745 6.36409 6.43672 6.65172 6.69515 7.41730 7.64174 7.73580 7.80545 10.25488 10.66896 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.014450 B = 0.003999 C = 0.003301 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1937.293948 B = 7000.915214 C = 8480.784719 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.670 6.670 2 C 0.501 3.499 3 O -0.684 6.684 4 C -0.011 4.011 5 O -0.273 6.273 6 C 0.173 3.827 7 C -0.166 4.166 8 C -0.019 4.019 9 C -0.206 4.206 10 C 0.572 3.428 11 O -0.525 6.525 12 N -0.619 5.619 13 C 0.101 3.899 14 C -0.126 4.126 15 C -0.171 4.171 16 C 0.335 3.665 17 O -0.648 6.648 18 O -0.718 6.718 19 C -0.225 4.225 20 C 0.127 3.873 21 C -0.083 4.083 22 C -0.223 4.223 23 H 0.064 0.936 24 H 0.064 0.936 25 H 0.139 0.861 26 H 0.134 0.866 27 H 0.078 0.922 28 H 0.105 0.895 29 H 0.080 0.920 30 H 0.111 0.889 31 H 0.123 0.877 32 H 0.104 0.896 33 H 0.137 0.863 34 H 0.342 0.658 35 H 0.299 0.701 36 H 0.123 0.877 37 H 0.134 0.866 38 H 0.099 0.901 39 H 0.135 0.865 40 H 0.149 0.851 41 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.935 -27.353 -7.066 29.947 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 -0.583 6.583 2 C 0.334 3.666 3 O -0.600 6.600 4 C -0.089 4.089 5 O -0.183 6.183 6 C 0.124 3.876 7 C -0.185 4.185 8 C -0.038 4.038 9 C -0.209 4.209 10 C 0.364 3.636 11 O -0.400 6.400 12 N -0.353 5.353 13 C -0.020 4.020 14 C -0.164 4.164 15 C -0.207 4.207 16 C 0.307 3.693 17 O -0.480 6.480 18 O -0.541 6.541 19 C -0.263 4.263 20 C 0.002 3.998 21 C -0.101 4.101 22 C -0.242 4.242 23 H 0.082 0.918 24 H 0.082 0.918 25 H 0.157 0.843 26 H 0.152 0.848 27 H 0.097 0.903 28 H 0.123 0.877 29 H 0.099 0.901 30 H 0.129 0.871 31 H 0.141 0.859 32 H 0.123 0.877 33 H 0.155 0.845 34 H 0.177 0.823 35 H 0.129 0.871 36 H 0.141 0.859 37 H 0.152 0.848 38 H 0.117 0.883 39 H 0.153 0.847 40 H 0.166 0.834 41 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges 9.281 -27.214 -7.436 29.700 hybrid contribution 1.124 0.066 0.977 1.491 sum 10.405 -27.148 -6.459 29.783 Atomic orbital electron populations 1.90681 1.17375 1.89822 1.60437 1.17884 0.86697 0.84784 0.77245 1.90728 1.74139 1.31687 1.63490 1.24681 0.94477 0.89236 1.00478 1.86376 1.36305 1.10927 1.84689 1.19832 0.91882 0.86952 0.88956 1.20473 1.00562 0.89799 1.07681 1.20859 0.93118 0.96582 0.93264 1.19411 0.94628 0.91707 1.15195 1.18520 0.79134 0.88350 0.77633 1.90788 1.60048 1.48387 1.40816 1.47795 1.28272 1.07444 1.51742 1.22053 0.93589 0.81799 1.04581 1.21777 0.95530 1.00656 0.98404 1.22338 1.04669 0.92116 1.01609 1.30446 0.72007 0.85640 0.81196 1.93349 1.52996 1.71874 1.29831 1.94082 1.50378 1.69454 1.40181 1.22991 0.94746 1.02968 1.05569 1.21901 0.93150 0.91987 0.92796 1.22109 1.00941 0.91481 0.95568 1.21368 0.94591 0.98443 1.09809 0.91766 0.91786 0.84268 0.84813 0.90328 0.87720 0.90133 0.87070 0.85855 0.87723 0.84521 0.82279 0.87092 0.85940 0.84845 0.88318 0.84712 0.83385 0.84504 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.67 -23.82 17.40 -26.63 -0.46 -24.29 16 2 C 0.50 16.20 8.13 36.00 0.29 16.49 16 3 O -0.68 -23.92 18.00 -20.22 -0.36 -24.29 16 4 C -0.01 -0.28 5.29 36.00 0.19 -0.09 16 5 O -0.27 -6.28 9.66 -38.71 -0.37 -6.66 16 6 C 0.17 3.04 6.70 -39.02 -0.26 2.78 16 7 C -0.17 -2.48 9.97 -39.50 -0.39 -2.88 16 8 C -0.02 -0.24 9.62 -39.22 -0.38 -0.62 16 9 C -0.21 -2.32 5.24 -104.96 -0.55 -2.87 16 10 C 0.57 5.63 7.30 -12.43 -0.09 5.54 16 11 O -0.52 -6.82 16.16 5.29 0.09 -6.73 16 12 N -0.62 -3.33 2.24 -173.71 -0.39 -3.72 16 13 C 0.10 0.31 6.14 -2.94 -0.02 0.30 16 14 C -0.13 -0.09 5.71 -27.30 -0.16 -0.25 16 15 C -0.17 -0.59 3.85 -28.01 -0.11 -0.70 16 16 C 0.33 1.79 4.82 -29.78 -0.14 1.64 16 17 O -0.65 -10.76 17.78 -57.73 -1.03 -11.78 16 18 O -0.72 -12.44 17.50 -57.73 -1.01 -13.45 16 19 C -0.23 -1.11 4.08 -28.56 -0.12 -1.23 16 20 C 0.13 0.43 4.94 -4.06 -0.02 0.41 16 21 C -0.08 -0.91 7.28 -39.22 -0.29 -1.19 16 22 C -0.22 -3.21 9.01 -39.50 -0.36 -3.57 16 23 H 0.06 1.42 7.65 -51.93 -0.40 1.02 16 24 H 0.06 1.37 7.65 -51.93 -0.40 0.98 16 25 H 0.14 1.99 8.06 -52.49 -0.42 1.57 16 26 H 0.13 1.46 8.05 -52.48 -0.42 1.04 16 27 H 0.08 0.15 8.14 -51.93 -0.42 -0.27 16 28 H 0.10 0.52 6.90 -51.93 -0.36 0.16 16 29 H 0.08 -0.09 7.32 -51.93 -0.38 -0.47 16 30 H 0.11 -0.06 8.14 -51.93 -0.42 -0.48 16 31 H 0.12 0.49 7.76 -51.93 -0.40 0.08 16 32 H 0.10 0.50 7.36 -51.93 -0.38 0.11 16 33 H 0.14 0.30 7.35 -51.93 -0.38 -0.08 16 34 H 0.34 5.48 9.20 45.56 0.42 5.90 16 35 H 0.30 3.97 7.46 45.56 0.34 4.31 16 36 H 0.12 0.82 6.31 -51.93 -0.33 0.50 16 37 H 0.13 0.66 8.14 -51.93 -0.42 0.24 16 38 H 0.10 0.01 8.06 -51.93 -0.42 -0.41 16 39 H 0.14 0.61 5.15 -51.93 -0.27 0.34 16 40 H 0.15 1.18 2.20 -52.51 -0.12 1.06 16 41 H 0.14 1.93 6.28 -52.49 -0.33 1.60 16 LS Contribution 334.02 15.07 5.03 5.03 Total: -1.00 -48.49 334.02 -6.41 -54.91 By element: Atomic # 1 Polarization: 22.72 SS G_CDS: -5.51 Total: 17.20 kcal Atomic # 6 Polarization: 16.16 SS G_CDS: -2.39 Total: 13.77 kcal Atomic # 7 Polarization: -3.33 SS G_CDS: -0.39 Total: -3.72 kcal Atomic # 8 Polarization: -84.05 SS G_CDS: -3.15 Total: -87.20 kcal Total LS contribution 5.03 Total: 5.03 kcal Total: -48.49 -6.41 -54.91 kcal The number of atoms in the molecule is 41 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. REAL300009850724.mol2 42 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 -13.951 kcal (2) G-P(sol) polarization free energy of solvation -48.491 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -62.443 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.414 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.905 kcal (6) G-S(sol) free energy of system = (1) + (5) -68.857 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.35 seconds