Wall clock time and date at job start Fri Jan 17 2020 00:17:44 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= 0 * 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 1.21915 * 1 3 3 O 1.21925 * 120.00073 * 2 1 4 4 C 1.50702 * 119.99866 * 179.97438 * 2 1 3 5 5 N 1.46904 * 109.46896 * 198.98023 * 4 2 1 6 6 H 1.00905 * 109.46862 * 185.79026 * 5 4 2 7 7 H 1.00895 * 109.46951 * 305.78566 * 5 4 2 8 8 C 1.46895 * 109.46894 * 65.79203 * 5 4 2 9 9 C 1.50705 * 109.47028 * 183.61384 * 8 5 4 10 10 C 1.37952 * 120.05913 * 105.83914 * 9 8 5 11 11 C 1.38398 * 120.11771 * 179.72736 * 10 9 8 12 12 C 1.38343 * 120.24739 * 0.54821 * 11 10 9 13 13 C 1.38004 * 120.12023 * 359.72857 * 12 11 10 14 14 C 1.39373 * 119.87613 * 359.97438 * 13 12 11 15 Xx 1.56999 * 120.12155 * 180.02562 * 14 13 12 16 15 O 1.42001 * 119.99888 * 310.51084 * 15 14 13 17 16 O 1.41991 * 120.00049 * 130.50870 * 15 14 13 18 17 C 1.50702 * 109.47174 * 78.97983 * 4 2 1 19 18 C 1.34241 * 126.49823 * 99.97395 * 18 4 2 20 19 N 1.36828 * 109.93562 * 180.02562 * 19 18 4 21 20 C 1.37692 * 109.87696 * 0.02562 * 20 19 18 22 21 C 1.39089 * 133.51345 * 179.97438 * 21 20 19 23 22 C 1.37786 * 119.77656 * 180.02562 * 22 21 20 24 23 C 1.38789 * 120.66531 * 0.02562 * 23 22 21 25 24 C 1.36663 * 120.53018 * 359.97438 * 24 23 22 26 25 C 1.39589 * 119.76430 * 359.97438 * 25 24 23 27 26 H 1.09000 * 109.47220 * 318.98079 * 4 2 1 28 27 H 1.08995 * 109.47563 * 303.61417 * 8 5 4 29 28 H 1.09006 * 109.47347 * 63.61759 * 8 5 4 30 29 H 1.07997 * 119.94319 * 359.97438 * 10 9 8 31 30 H 1.07999 * 119.87217 * 180.27685 * 11 10 9 32 31 H 1.07995 * 119.94427 * 179.74842 * 12 11 10 33 32 H 1.07994 * 120.06154 * 179.97438 * 13 12 11 34 33 H 0.96706 * 113.99999 * 4.89129 * 16 15 14 35 34 H 0.96705 * 114.00340 * 359.97438 * 17 15 14 36 35 H 1.07999 * 125.02828 * 359.97438 * 19 18 4 37 36 H 0.97002 * 125.06260 * 180.02562 * 20 19 18 38 37 H 1.07998 * 120.11085 * 0.30508 * 22 21 20 39 38 H 1.07995 * 119.67112 * 179.97438 * 23 22 21 40 39 H 1.08000 * 119.73438 * 179.97438 * 24 23 22 41 40 H 1.08003 * 120.11660 * 179.97438 * 25 24 23 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 1.9726 -1.3051 0.0006 5 7 3.3517 -1.0741 0.4510 6 1 3.8823 -1.9277 0.3611 7 1 3.7744 -0.3542 -0.1157 8 6 3.3428 -0.6488 1.8569 9 6 4.7489 -0.3264 2.2931 10 6 5.1367 0.9869 2.4599 11 6 6.4260 1.2841 2.8659 12 6 7.3360 0.2677 3.0957 13 6 6.9605 -1.0494 2.9264 14 6 5.6616 -1.3547 2.5237 15 8 6.0332 -3.7293 1.5573 16 8 4.0309 -3.3266 2.9275 17 6 1.9886 -1.8766 -1.3938 18 6 2.9989 -1.8045 -2.2747 19 7 2.6505 -2.4369 -3.4370 20 6 1.3747 -2.9437 -3.3299 21 6 0.5520 -3.6573 -4.1951 22 6 -0.7092 -4.0324 -3.7864 23 6 -1.1690 -3.7050 -2.5184 24 6 -0.3774 -3.0045 -1.6523 25 6 0.9043 -2.6152 -2.0452 26 1 1.4828 -2.0072 0.6754 27 1 2.7170 0.2370 1.9647 28 1 2.9453 -1.4522 2.4772 29 1 4.4318 1.7844 2.2772 30 1 6.7240 2.3135 2.9995 31 1 8.3420 0.5054 3.4084 32 1 7.6717 -1.8420 3.1057 33 1 6.8635 -3.3372 1.2540 34 1 3.5511 -2.6568 3.4339 35 1 3.9462 -1.3186 -2.0932 36 1 3.2177 -2.5162 -4.2199 37 1 0.9023 -3.9204 -5.1822 38 1 -1.3468 -4.5861 -4.4596 39 1 -2.1604 -4.0063 -2.2138 40 1 -0.7421 -2.7529 -0.6674 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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=0 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 REAL300018479429.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:17:44 Heat of formation + Delta-G solvation = 160.323853 kcal Electronic energy + Delta-G solvation = -28001.187119 eV Core-core repulsion = 23906.802978 eV Total energy + Delta-G solvation = -4094.384141 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.137 amu Computer time = 1.92 seconds Orbital eigenvalues (eV) -42.95770 -41.90332 -40.62511 -38.34490 -37.78245 -34.67175 -34.42456 -33.90270 -33.68653 -32.98711 -32.39393 -30.63488 -30.17615 -28.16585 -27.41535 -24.42865 -23.83079 -23.41790 -22.68304 -21.74521 -20.85695 -19.60144 -19.29150 -18.48679 -17.90919 -17.40539 -17.26527 -17.07013 -16.59452 -16.40909 -16.23767 -15.90708 -15.81298 -15.46769 -15.24422 -15.15604 -14.86082 -14.83342 -14.59644 -14.50643 -14.31437 -13.85829 -13.60377 -13.24129 -13.21660 -12.57483 -12.50377 -12.14458 -12.01826 -11.74198 -11.20357 -11.12652 -10.81734 -10.57487 -9.77361 -9.59494 -9.48439 -9.17067 -8.55723 -7.10793 -3.41421 -1.13586 -0.84446 0.17283 0.61049 0.77650 1.46823 1.55425 1.91103 2.05856 2.45871 2.56732 2.78823 2.87909 3.03233 3.07323 3.19560 3.22293 3.28878 3.33845 3.50400 3.57089 3.75863 3.82696 3.89138 3.90642 4.08678 4.17728 4.20984 4.28933 4.33431 4.37802 4.41489 4.55751 4.62067 4.70814 4.77521 4.86916 5.24637 5.49391 5.53993 5.62744 5.75340 5.75729 5.86519 6.24529 6.42574 8.37646 8.66262 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.624 6.624 2 C 0.502 3.498 3 O -0.674 6.674 4 C 0.033 3.967 5 N -0.482 5.482 6 H 0.416 0.584 7 H 0.424 0.576 8 C 0.040 3.960 9 C -0.139 4.139 10 C -0.048 4.048 11 C -0.109 4.109 12 C -0.061 4.061 13 C -0.116 4.116 14 C 0.165 3.835 15 O -0.518 6.518 16 O -0.533 6.533 17 C -0.179 4.179 18 C 0.048 3.952 19 N -0.585 5.585 20 C 0.100 3.900 21 C -0.134 4.134 22 C -0.090 4.090 23 C -0.144 4.144 24 C -0.054 4.054 25 C -0.082 4.082 26 H 0.136 0.864 27 H 0.161 0.839 28 H 0.140 0.860 29 H 0.172 0.828 30 H 0.158 0.842 31 H 0.163 0.837 32 H 0.166 0.834 33 H 0.332 0.668 34 H 0.326 0.674 35 H 0.163 0.837 36 H 0.420 0.580 37 H 0.122 0.878 38 H 0.128 0.872 39 H 0.127 0.873 40 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.236 0.998 2.927 14.569 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 -0.533 6.533 2 C 0.331 3.669 3 O -0.591 6.591 4 C -0.074 4.074 5 N 0.026 4.974 6 H 0.247 0.753 7 H 0.258 0.742 8 C -0.082 4.082 9 C -0.140 4.140 10 C -0.066 4.066 11 C -0.126 4.126 12 C -0.079 4.079 13 C -0.134 4.134 14 C 0.145 3.855 15 O -0.341 6.341 16 O -0.357 6.357 17 C -0.188 4.188 18 C -0.080 4.080 19 N -0.187 5.187 20 C -0.007 4.007 21 C -0.155 4.155 22 C -0.109 4.109 23 C -0.163 4.163 24 C -0.072 4.072 25 C -0.086 4.086 26 H 0.154 0.846 27 H 0.179 0.821 28 H 0.157 0.843 29 H 0.190 0.810 30 H 0.176 0.824 31 H 0.181 0.819 32 H 0.183 0.817 33 H 0.165 0.835 34 H 0.161 0.839 35 H 0.180 0.820 36 H 0.258 0.742 37 H 0.140 0.860 38 H 0.146 0.854 39 H 0.144 0.856 40 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 13.430 0.414 2.822 13.730 hybrid contribution 0.940 -0.465 -0.568 1.193 sum 14.370 -0.050 2.254 14.546 Atomic orbital electron populations 1.90884 1.15779 1.87622 1.58966 1.17845 0.87047 0.83904 0.78104 1.90799 1.73176 1.31518 1.63561 1.23638 0.78918 1.09746 0.95048 1.43993 1.18590 1.19336 1.15463 0.75253 0.74242 1.22667 0.95784 1.09034 0.80745 1.20061 0.95509 0.90319 1.08080 1.21618 0.97563 0.92587 0.94872 1.21798 0.92578 1.01759 0.96512 1.21624 1.01459 0.88776 0.96008 1.21712 0.94147 0.97754 0.99795 1.30743 0.91356 0.63239 1.00166 1.94111 1.37941 1.24403 1.77632 1.94175 1.41255 1.25151 1.75098 1.19444 0.96311 1.08259 0.94738 1.21168 0.99446 1.00864 0.86529 1.41548 1.13637 1.48714 1.14789 1.18233 0.85776 1.00504 0.96146 1.20030 0.94329 1.02212 0.98932 1.20915 0.94682 0.98946 0.96345 1.20739 1.00384 1.00957 0.94175 1.20434 0.91352 0.95118 1.00331 1.18615 0.94855 1.01915 0.93254 0.84593 0.82148 0.84273 0.81046 0.82416 0.81944 0.81692 0.83507 0.83941 0.81995 0.74218 0.85982 0.85396 0.85552 0.85209 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 28. 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 -0.62 -8.89 18.00 -20.22 -0.36 -9.26 16 2 C 0.50 4.08 6.41 36.01 0.23 4.31 16 3 O -0.67 -6.29 15.82 -20.23 -0.32 -6.61 16 4 C 0.03 0.01 2.80 -70.01 -0.20 -0.19 16 5 N -0.48 2.98 1.14 -110.45 -0.13 2.85 16 6 H 0.42 -3.31 8.41 -39.29 -0.33 -3.64 16 7 H 0.42 -3.18 7.21 -39.29 -0.28 -3.47 16 8 C 0.04 -0.27 4.92 -4.98 -0.02 -0.29 16 9 C -0.14 1.13 5.36 -104.29 -0.56 0.57 16 10 C -0.05 0.42 9.66 -39.63 -0.38 0.04 16 11 C -0.11 1.03 10.04 -39.48 -0.40 0.63 16 12 C -0.06 0.59 10.03 -39.63 -0.40 0.19 16 13 C -0.12 0.99 9.91 -39.24 -0.39 0.60 16 14 C 0.16 -1.17 8.79 -38.72 -0.34 -1.51 16 15 O -0.52 -0.22 17.89 -57.73 -1.03 -1.25 16 16 O -0.53 -0.42 16.97 -57.73 -0.98 -1.40 16 17 C -0.18 -0.31 5.35 -102.71 -0.55 -0.86 16 18 C 0.05 -0.06 10.99 -16.73 -0.18 -0.24 16 19 N -0.58 0.16 6.07 -10.65 -0.06 0.09 16 20 C 0.10 0.30 7.28 -83.99 -0.61 -0.31 16 21 C -0.13 -0.31 10.08 -39.43 -0.40 -0.71 16 22 C -0.09 -0.22 10.01 -39.54 -0.40 -0.61 16 23 C -0.14 -0.50 9.97 -39.95 -0.40 -0.90 16 24 C -0.05 -0.27 10.05 -39.65 -0.40 -0.67 16 25 C -0.08 -0.37 6.35 -105.14 -0.67 -1.04 16 26 H 0.14 -0.04 8.10 -51.93 -0.42 -0.46 16 27 H 0.16 -0.76 6.15 -51.93 -0.32 -1.08 16 28 H 0.14 -1.02 5.06 -51.93 -0.26 -1.28 16 29 H 0.17 -1.54 7.99 -52.49 -0.42 -1.96 16 30 H 0.16 -1.71 8.06 -52.49 -0.42 -2.13 16 31 H 0.16 -1.87 8.06 -52.49 -0.42 -2.30 16 32 H 0.17 -1.54 8.06 -52.49 -0.42 -1.97 16 33 H 0.33 -1.54 8.86 45.56 0.40 -1.14 16 34 H 0.33 -1.15 6.72 45.56 0.31 -0.84 16 35 H 0.16 -1.02 7.47 -52.49 -0.39 -1.41 16 36 H 0.42 -1.39 8.96 -40.82 -0.37 -1.76 16 37 H 0.12 -0.01 8.06 -52.49 -0.42 -0.43 16 38 H 0.13 0.01 8.06 -52.49 -0.42 -0.41 16 39 H 0.13 0.21 8.06 -52.49 -0.42 -0.21 16 40 H 0.13 0.66 8.06 -52.48 -0.42 0.24 16 LS Contribution 345.23 15.07 5.20 5.20 Total: 0.00 -26.82 345.23 -8.79 -35.60 By element: Atomic # 1 Polarization: -19.20 SS G_CDS: -5.04 Total: -24.24 kcal Atomic # 6 Polarization: 5.07 SS G_CDS: -6.06 Total: -0.99 kcal Atomic # 7 Polarization: 3.14 SS G_CDS: -0.19 Total: 2.95 kcal Atomic # 8 Polarization: -15.83 SS G_CDS: -2.70 Total: -18.52 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -26.82 -8.79 -35.60 kcal The number of atoms in the molecule is 40 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. REAL300018479429.mol2 41 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 195.929 kcal (2) G-P(sol) polarization free energy of solvation -26.818 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.111 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.787 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.605 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.324 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.92 seconds