Wall clock time and date at job start Tue Jan 14 2020 11:33:22 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 1.21917 * 1 3 3 O 1.21927 * 119.99961 * 2 1 4 4 C 1.50702 * 120.00242 * 179.97438 * 2 1 3 5 5 C 1.52997 * 109.47020 * 5.43294 * 4 2 1 6 6 N 1.46505 * 109.47177 * 305.44953 * 5 4 2 7 7 C 1.34771 * 120.00230 * 296.47135 * 6 5 4 8 8 O 1.21587 * 119.99876 * 5.31599 * 7 6 5 9 9 N 1.34773 * 120.00490 * 185.31741 * 7 6 5 10 10 C 1.39183 * 120.00272 * 175.57712 * 9 7 6 11 11 C 1.35162 * 120.00980 * 34.99867 * 10 9 7 12 12 C 1.40119 * 122.28218 * 179.73710 * 11 10 9 13 13 C 1.34675 * 122.50517 * 0.57304 * 12 11 10 14 14 C 1.47641 * 120.35023 * 359.70844 * 13 12 11 15 15 C 1.48120 * 117.50329 * 0.02562 * 14 13 12 16 16 N 1.32246 * 116.67399 * 179.97438 * 15 14 13 17 Xx 1.67121 * 100.50130 * 0.02562 * 16 15 14 18 17 N 1.32730 * 125.96642 * 180.02562 * 14 13 12 19 18 C 1.53001 * 109.47068 * 65.44623 * 5 4 2 20 19 C 1.52997 * 109.47068 * 180.02562 * 19 5 4 21 20 C 1.53003 * 109.47315 * 300.00379 * 20 19 5 22 21 C 1.52993 * 109.47447 * 59.99964 * 21 20 19 23 22 C 1.53003 * 109.47315 * 185.45002 * 5 4 2 24 23 H 1.09007 * 109.47261 * 245.43327 * 4 2 1 25 24 H 1.08998 * 109.47263 * 125.43615 * 4 2 1 26 25 H 0.97003 * 119.99878 * 116.46799 * 6 5 4 27 26 H 0.97003 * 119.99377 * 355.85601 * 9 7 6 28 27 H 1.08001 * 118.85513 * 0.02562 * 11 10 9 29 28 H 1.08000 * 118.74957 * 180.28052 * 12 11 10 30 29 H 1.07996 * 119.82482 * 179.72251 * 13 12 11 31 30 H 1.08998 * 109.47388 * 300.00186 * 19 5 4 32 31 H 1.09007 * 109.46750 * 60.00620 * 19 5 4 33 32 H 1.09000 * 109.47074 * 180.02562 * 20 19 5 34 33 H 1.08996 * 109.47528 * 60.00535 * 20 19 5 35 34 H 1.09007 * 109.46886 * 299.99994 * 21 20 19 36 35 H 1.09005 * 109.47010 * 180.02562 * 21 20 19 37 36 H 1.08998 * 109.47474 * 180.02562 * 22 21 20 38 37 H 1.09007 * 109.46841 * 59.99622 * 22 21 20 39 38 H 1.08997 * 109.46893 * 299.99956 * 23 5 4 40 39 H 1.09003 * 109.47038 * 60.00326 * 23 5 4 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 0.9842 -2.4648 -0.1355 6 7 -0.0315 -2.3666 0.9158 7 6 0.3264 -2.4729 2.2107 8 8 1.5016 -2.5533 2.5120 9 7 -0.6182 -2.4902 3.1718 10 6 -0.2558 -2.6923 4.5004 11 6 0.9112 -2.1941 4.9660 12 6 1.3203 -2.3645 6.2953 13 6 0.5865 -3.0446 7.1968 14 6 -0.7065 -3.6421 6.8081 15 6 -1.1494 -3.4619 5.4062 16 7 -2.3094 -4.0041 5.0758 17 7 -1.5168 -4.3312 7.6020 18 6 0.3074 -2.3999 -1.5061 19 6 -0.6817 -3.5593 -1.6419 20 6 0.0666 -4.8868 -1.5049 21 6 0.7433 -4.9517 -0.1343 22 6 1.7330 -3.7921 0.0013 23 1 2.5245 -1.4057 0.9353 24 1 2.6704 -1.3222 -0.8367 25 1 -0.9617 -2.2250 0.6797 26 1 -1.5512 -2.3658 2.9371 27 1 1.5482 -1.6416 4.2912 28 1 2.2621 -1.9382 6.6076 29 1 0.9456 -3.1533 8.2095 30 1 -0.2261 -1.4544 -1.6035 31 1 1.0631 -2.4731 -2.2883 32 1 -1.1635 -3.5133 -2.6186 33 1 -1.4373 -3.4858 -0.8599 34 1 0.8223 -4.9603 -2.2871 35 1 -0.6380 -5.7128 -1.6021 36 1 1.2768 -5.8973 -0.0369 37 1 -0.0124 -4.8781 0.6478 38 1 2.4886 -3.8651 -0.7808 39 1 2.2150 -3.8383 0.9778 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300013458653.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:33:22 Heat of formation + Delta-G solvation = 45.361773 kcal Electronic energy + Delta-G solvation = -27519.169257 eV Core-core repulsion = 23580.318878 eV Total energy + Delta-G solvation = -3938.850379 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 301.144 amu Computer time = 4.25 seconds Orbital eigenvalues (eV) -40.79736 -39.27772 -37.79978 -36.57138 -34.92909 -34.21453 -33.46541 -32.09324 -31.83479 -30.39955 -30.36557 -28.29622 -26.18399 -25.50915 -22.65230 -22.30989 -21.07986 -21.01798 -20.03442 -18.95871 -18.10692 -17.48936 -16.94549 -15.82541 -15.73598 -15.24641 -15.02561 -14.59227 -14.28838 -13.94171 -13.82420 -13.65511 -13.54938 -13.29463 -13.13021 -13.00446 -12.59254 -12.29346 -12.06699 -11.88647 -11.81977 -11.57817 -11.41176 -11.29062 -10.94905 -10.76087 -10.55171 -10.34086 -9.94971 -9.89420 -9.76440 -9.18102 -8.41482 -8.07731 -7.82172 -7.51015 -7.39828 -6.88356 -1.76470 -0.30937 1.60230 1.84447 2.66265 3.21839 3.54785 3.77739 4.33530 4.41731 4.49944 4.95880 5.04791 5.07940 5.12052 5.16271 5.46719 5.53013 5.58093 5.68818 5.79132 5.85804 5.86837 5.90597 5.92641 5.97846 6.04983 6.13019 6.31082 6.31432 6.33838 6.43127 6.47029 6.57365 6.60579 6.70242 6.75364 6.84643 6.90317 6.95927 7.14301 7.22100 7.37849 8.32005 8.86821 10.65901 11.05217 Molecular weight = 301.14amu Principal moments of inertia in cm(-1) A = 0.016988 B = 0.005368 C = 0.004644 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1647.862973 B = 5214.860882 C = 6028.322584 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.498 3.502 3 O -0.708 6.708 4 C -0.201 4.201 5 C 0.225 3.775 6 N -0.681 5.681 7 C 0.707 3.293 8 O -0.570 6.570 9 N -0.669 5.669 10 C 0.234 3.766 11 C -0.132 4.132 12 C -0.015 4.015 13 C -0.120 4.120 14 C 0.188 3.812 15 C 0.155 3.845 16 N -0.364 5.364 17 N -0.325 5.325 18 C -0.124 4.124 19 C -0.116 4.116 20 C -0.118 4.118 21 C -0.113 4.113 22 C -0.135 4.135 23 H 0.081 0.919 24 H 0.060 0.940 25 H 0.399 0.601 26 H 0.411 0.589 27 H 0.170 0.830 28 H 0.151 0.849 29 H 0.162 0.838 30 H 0.097 0.903 31 H 0.066 0.934 32 H 0.058 0.942 33 H 0.057 0.943 34 H 0.059 0.941 35 H 0.053 0.947 36 H 0.053 0.947 37 H 0.055 0.945 38 H 0.065 0.935 39 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.703 -10.464 6.264 12.216 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 -0.612 6.612 2 C 0.334 3.666 3 O -0.625 6.625 4 C -0.242 4.242 5 C 0.139 3.861 6 N -0.332 5.332 7 C 0.408 3.592 8 O -0.447 6.447 9 N -0.315 5.315 10 C 0.128 3.872 11 C -0.160 4.160 12 C -0.039 4.039 13 C -0.146 4.146 14 C -0.042 4.042 15 C -0.080 4.080 16 N -0.121 5.121 17 N -0.082 5.082 18 C -0.162 4.162 19 C -0.154 4.154 20 C -0.156 4.156 21 C -0.151 4.151 22 C -0.173 4.173 23 H 0.099 0.901 24 H 0.078 0.922 25 H 0.235 0.765 26 H 0.247 0.753 27 H 0.188 0.812 28 H 0.169 0.831 29 H 0.179 0.821 30 H 0.115 0.885 31 H 0.084 0.916 32 H 0.077 0.923 33 H 0.076 0.924 34 H 0.078 0.922 35 H 0.072 0.928 36 H 0.072 0.928 37 H 0.074 0.926 38 H 0.084 0.916 39 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -0.781 -11.657 6.860 13.548 hybrid contribution -0.056 0.212 -0.401 0.457 sum -0.837 -11.446 6.459 13.169 Atomic orbital electron populations 1.90499 1.17780 1.90479 1.62446 1.18112 0.86347 0.86101 0.75993 1.90625 1.74267 1.34891 1.62717 1.23145 0.99522 0.99235 1.02265 1.19839 0.87249 0.93629 0.85411 1.44918 1.11989 1.73694 1.02580 1.15815 0.84385 0.78034 0.81015 1.90814 1.15472 1.57382 1.81061 1.42605 1.11801 1.73339 1.03717 1.17477 0.94405 0.93062 0.82284 1.21063 0.97292 1.01511 0.96134 1.20940 0.98594 0.92558 0.91809 1.21693 0.86026 1.05584 1.01302 1.26238 0.93078 0.92701 0.92217 1.25363 0.94944 0.96707 0.90957 1.87797 1.05805 1.11450 1.07025 1.87932 1.18116 1.09275 0.92893 1.21895 0.98969 1.00172 0.95155 1.21529 0.98169 0.94627 1.01081 1.21557 0.99217 0.97260 0.97515 1.21467 0.98604 0.97956 0.97033 1.22075 0.97946 0.93763 1.03512 0.90050 0.92190 0.76529 0.75300 0.81239 0.83135 0.82078 0.88457 0.91552 0.92308 0.92412 0.92235 0.92820 0.92799 0.92596 0.91647 0.89749 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -21.57 13.91 -20.22 -0.28 -21.86 16 2 C 0.50 15.42 7.53 36.01 0.27 15.69 16 3 O -0.71 -25.23 18.00 -20.23 -0.36 -25.59 16 4 C -0.20 -4.91 4.58 -27.88 -0.13 -5.04 16 5 C 0.22 4.36 0.26 -131.82 -0.03 4.33 16 6 N -0.68 -12.78 2.37 -52.41 -0.12 -12.90 16 7 C 0.71 13.04 7.75 -86.93 -0.67 12.37 16 8 O -0.57 -11.37 10.03 5.29 0.05 -11.31 16 9 N -0.67 -10.37 5.34 -12.63 -0.07 -10.44 16 10 C 0.23 3.32 6.51 -81.29 -0.53 2.79 16 11 C -0.13 -1.68 8.55 -39.97 -0.34 -2.02 16 12 C -0.02 -0.13 9.83 -40.14 -0.39 -0.53 16 13 C -0.12 -1.04 10.27 -37.01 -0.38 -1.42 16 14 C 0.19 2.40 7.36 -79.59 -0.59 1.81 16 15 C 0.16 2.23 7.34 -79.31 -0.58 1.65 16 16 N -0.36 -5.93 19.00 35.14 0.67 -5.26 16 17 N -0.33 -4.78 19.05 34.97 0.67 -4.11 16 18 C -0.12 -2.24 4.52 -26.73 -0.12 -2.36 16 19 C -0.12 -1.67 5.75 -26.73 -0.15 -1.82 16 20 C -0.12 -1.53 5.92 -26.73 -0.16 -1.68 16 21 C -0.11 -1.61 5.77 -26.71 -0.15 -1.76 16 22 C -0.13 -2.24 4.47 -26.70 -0.12 -2.36 16 23 H 0.08 2.05 6.41 -51.93 -0.33 1.71 16 24 H 0.06 1.40 8.14 -51.93 -0.42 0.98 16 25 H 0.40 7.16 7.25 -40.82 -0.30 6.86 16 26 H 0.41 5.76 8.84 -40.82 -0.36 5.40 16 27 H 0.17 2.55 6.03 -52.49 -0.32 2.23 16 28 H 0.15 0.80 8.06 -52.49 -0.42 0.37 16 29 H 0.16 0.90 8.06 -52.49 -0.42 0.47 16 30 H 0.10 2.11 6.18 -51.93 -0.32 1.79 16 31 H 0.07 1.13 8.14 -51.92 -0.42 0.71 16 32 H 0.06 0.76 8.14 -51.93 -0.42 0.34 16 33 H 0.06 0.82 6.93 -51.93 -0.36 0.46 16 34 H 0.06 0.74 8.14 -51.93 -0.42 0.31 16 35 H 0.05 0.62 8.14 -51.93 -0.42 0.20 16 36 H 0.05 0.70 8.14 -51.93 -0.42 0.28 16 37 H 0.06 0.84 7.57 -51.92 -0.39 0.45 16 38 H 0.06 1.02 8.14 -51.93 -0.42 0.60 16 39 H 0.08 1.54 6.10 -51.93 -0.32 1.22 16 LS Contribution 312.54 15.07 4.71 4.71 Total: -1.00 -37.43 312.54 -5.33 -42.75 By element: Atomic # 1 Polarization: 30.88 SS G_CDS: -6.50 Total: 24.37 kcal Atomic # 6 Polarization: 23.72 SS G_CDS: -4.08 Total: 19.64 kcal Atomic # 7 Polarization: -33.86 SS G_CDS: 1.14 Total: -32.72 kcal Atomic # 8 Polarization: -58.17 SS G_CDS: -0.59 Total: -58.76 kcal Total LS contribution 4.71 Total: 4.71 kcal Total: -37.43 -5.33 -42.75 kcal The number of atoms in the molecule is 39 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. REAL300013458653.mol2 40 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 88.117 kcal (2) G-P(sol) polarization free energy of solvation -37.428 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 50.688 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.327 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.755 kcal (6) G-S(sol) free energy of system = (1) + (5) 45.362 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.25 seconds