Wall clock time and date at job start Fri Jan 17 2020 01:11:09 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 1.22299 * 1 3 3 O 1.22289 * 119.99868 * 2 1 4 4 C 1.47539 * 119.99931 * 179.97438 * 2 1 3 5 5 C 1.39718 * 120.15923 * 0.02562 * 4 2 1 6 6 C 1.37916 * 119.83781 * 180.02562 * 5 4 2 7 7 C 1.38384 * 120.16158 * 359.97167 * 6 5 4 8 8 C 1.50702 * 119.84286 * 180.02562 * 7 6 5 9 9 C 1.53000 * 115.54782 * 294.20003 * 8 7 6 10 10 N 1.46901 * 109.46528 * 281.42723 * 9 8 7 11 11 H 1.00900 * 109.47310 * 65.36677 * 10 9 8 12 12 H 1.00895 * 109.47407 * 305.35699 * 10 9 8 13 13 C 1.46903 * 109.46945 * 185.36060 * 10 9 8 14 14 C 1.50697 * 109.47283 * 180.02562 * 13 10 9 15 15 C 1.37952 * 120.06017 * 259.97954 * 14 13 10 16 16 C 1.38396 * 120.12187 * 180.02562 * 15 14 13 17 17 C 1.38351 * 120.24532 * 359.70081 * 16 15 14 18 18 C 1.37995 * 120.11444 * 0.55115 * 17 16 15 19 19 C 1.39368 * 119.88077 * 359.47703 * 18 17 16 20 Xx 1.57006 * 120.12026 * 180.22767 * 19 18 17 21 20 O 1.42004 * 119.99817 * 359.97438 * 20 19 18 22 21 O 1.41993 * 119.99870 * 179.97438 * 20 19 18 23 22 C 1.53002 * 117.51559 * 79.89382 * 8 7 6 24 23 C 1.52995 * 117.50152 * 148.52435 * 8 7 6 25 24 C 1.38384 * 120.31613 * 0.27924 * 7 6 5 26 25 C 1.37915 * 120.16352 * 359.49150 * 25 7 6 27 26 H 1.08000 * 120.08067 * 359.97438 * 5 4 2 28 27 H 1.08007 * 119.92130 * 179.97438 * 6 5 4 29 28 H 1.08995 * 109.47184 * 161.43226 * 9 8 7 30 29 H 1.08997 * 109.47245 * 41.42357 * 9 8 7 31 30 H 1.09000 * 109.47191 * 60.00262 * 13 10 9 32 31 H 1.08997 * 109.47490 * 300.00331 * 13 10 9 33 32 H 1.08007 * 119.94015 * 0.02562 * 15 14 13 34 33 H 1.08001 * 119.87866 * 179.97438 * 16 15 14 35 34 H 1.07993 * 119.94076 * 180.30332 * 17 16 15 36 35 H 1.08003 * 120.05767 * 179.74618 * 18 17 16 37 36 H 0.96703 * 113.99518 * 179.97438 * 21 20 19 38 37 H 0.96704 * 113.99976 * 179.97438 * 22 20 19 39 38 H 1.09004 * 117.49332 * 214.97260 * 23 8 7 40 39 H 1.08999 * 117.50300 * 359.97438 * 23 8 7 41 40 H 1.09006 * 117.49682 * 359.97383 * 24 8 7 42 41 H 1.08995 * 117.50126 * 144.97552 * 24 8 7 43 42 H 1.08008 * 119.91415 * 179.72295 * 25 7 6 44 43 H 1.07997 * 120.08499 * 180.27007 * 26 25 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 1.2230 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9607 -1.2777 0.0006 5 6 1.2654 -2.4897 0.0006 6 6 1.9617 -3.6802 0.0016 7 6 3.3455 -3.6763 0.0021 8 6 4.0991 -4.9814 0.0027 9 6 3.9385 -5.8355 1.2620 10 7 4.7935 -5.2992 2.3294 11 1 4.4674 -4.3813 2.5924 12 1 5.7447 -5.2364 1.9989 13 6 4.7382 -6.1910 3.4955 14 6 5.6148 -5.6407 4.5908 15 6 6.8775 -6.1588 4.7914 16 6 7.6833 -5.6547 5.7973 17 6 7.2305 -4.6251 6.6029 18 6 5.9672 -4.1029 6.4144 19 6 5.1512 -4.6071 5.4033 20 8 3.2448 -2.9614 6.0103 21 8 2.8859 -4.5288 4.1492 22 6 4.2468 -5.7130 -1.3330 23 6 5.4549 -5.0147 -0.7054 24 6 4.0407 -2.4798 0.0074 25 6 3.3579 -1.2816 0.0016 26 1 0.1854 -2.4942 0.0006 27 1 1.4256 -4.6178 0.0021 28 1 4.2307 -6.8627 1.0440 29 1 2.8977 -5.8144 1.5850 30 1 5.0905 -7.1827 3.2115 31 1 3.7107 -6.2590 3.8526 32 1 7.2379 -6.9593 4.1622 33 1 8.6711 -6.0635 5.9511 34 1 7.8653 -4.2322 7.3832 35 1 5.6130 -3.3020 7.0465 36 1 2.3504 -2.6620 5.7970 37 1 2.0206 -4.1011 4.0894 38 1 4.2297 -6.8027 -1.3144 39 1 3.7985 -5.2506 -2.2124 40 1 5.8017 -4.0927 -1.1721 41 1 6.2327 -5.6447 -0.2739 42 1 5.1208 -2.4844 0.0122 43 1 3.9017 -0.3485 0.0012 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=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 REAL300018579103.mol2 44 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 01:11:09 Heat of formation + Delta-G solvation = 160.129386 kcal Electronic energy + Delta-G solvation = -28077.896761 eV Core-core repulsion = 24021.618619 eV Total energy + Delta-G solvation = -4056.278141 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.158 amu Computer time = 2.19 seconds Orbital eigenvalues (eV) -43.10538 -41.51698 -40.01147 -38.51642 -37.03043 -34.58026 -33.79118 -33.27898 -33.12835 -33.00719 -31.47769 -31.17702 -29.76556 -27.93105 -25.03024 -24.75152 -24.36693 -23.88805 -22.64980 -21.47510 -21.17100 -19.60565 -19.39062 -18.63239 -18.22845 -17.81747 -17.39854 -17.01878 -16.40871 -16.29293 -15.94627 -15.79549 -15.66063 -15.54193 -15.36351 -15.10150 -14.79091 -14.54862 -14.32813 -14.15715 -14.03261 -13.94725 -13.74719 -13.51106 -13.14839 -13.00693 -12.41716 -12.10891 -12.06777 -11.93094 -11.72001 -11.69828 -11.60111 -11.35114 -10.56132 -9.49927 -9.13757 -8.60002 -8.45066 -8.25327 -6.93915 -3.84559 -1.69587 -1.36210 -0.09135 0.51081 0.89544 1.02852 1.37308 1.70523 1.82029 1.94880 2.12727 2.28403 2.38834 2.60187 2.64791 2.73442 2.75901 2.86586 2.93545 2.99454 3.13707 3.27039 3.34591 3.34951 3.39124 3.61468 3.71292 3.79741 3.92149 3.95886 4.08038 4.11304 4.23755 4.35733 4.40854 4.58144 4.95288 5.00267 5.12485 5.17614 5.48472 5.50117 5.82396 5.82407 6.03623 6.17028 6.39628 6.53126 9.54431 9.91533 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.679 6.679 2 C 0.512 3.488 3 O -0.680 6.680 4 C -0.112 4.112 5 C -0.081 4.081 6 C -0.119 4.119 7 C -0.100 4.100 8 C -0.123 4.123 9 C 0.043 3.957 10 N -0.498 5.498 11 H 0.441 0.559 12 H 0.414 0.586 13 C 0.046 3.954 14 C -0.142 4.142 15 C -0.062 4.062 16 C -0.107 4.107 17 C -0.044 4.044 18 C -0.110 4.110 19 C 0.307 3.693 20 O -0.566 6.566 21 O -0.724 6.724 22 C -0.132 4.132 23 C -0.173 4.173 24 C -0.132 4.132 25 C -0.082 4.082 26 H 0.131 0.869 27 H 0.114 0.886 28 H 0.128 0.872 29 H 0.139 0.861 30 H 0.138 0.862 31 H 0.171 0.829 32 H 0.172 0.828 33 H 0.166 0.834 34 H 0.174 0.826 35 H 0.181 0.819 36 H 0.361 0.639 37 H 0.350 0.650 38 H 0.106 0.894 39 H 0.113 0.887 40 H 0.115 0.885 41 H 0.100 0.900 42 H 0.113 0.887 43 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.005 -29.422 12.977 40.129 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 -0.594 6.594 2 C 0.347 3.653 3 O -0.595 6.595 4 C -0.114 4.114 5 C -0.099 4.099 6 C -0.137 4.137 7 C -0.100 4.100 8 C -0.123 4.123 9 C -0.079 4.079 10 N 0.008 4.992 11 H 0.278 0.722 12 H 0.245 0.755 13 C -0.075 4.075 14 C -0.143 4.143 15 C -0.080 4.080 16 C -0.125 4.125 17 C -0.062 4.062 18 C -0.127 4.127 19 C 0.294 3.706 20 O -0.396 6.396 21 O -0.557 6.557 22 C -0.169 4.169 23 C -0.210 4.210 24 C -0.150 4.150 25 C -0.101 4.101 26 H 0.149 0.851 27 H 0.133 0.867 28 H 0.146 0.854 29 H 0.157 0.843 30 H 0.156 0.844 31 H 0.188 0.812 32 H 0.190 0.810 33 H 0.183 0.817 34 H 0.191 0.809 35 H 0.198 0.802 36 H 0.200 0.800 37 H 0.189 0.811 38 H 0.124 0.876 39 H 0.132 0.868 40 H 0.133 0.867 41 H 0.118 0.882 42 H 0.131 0.869 43 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 24.868 -29.838 13.220 41.030 hybrid contribution -1.652 0.946 -0.226 1.917 sum 23.216 -28.892 12.994 39.276 Atomic orbital electron populations 1.90770 1.17135 1.90116 1.61409 1.16780 0.86157 0.84801 0.77562 1.90763 1.73867 1.33412 1.61502 1.23143 0.94773 1.00066 0.93430 1.21559 1.01094 0.91214 0.96033 1.20769 0.92817 0.97932 1.02204 1.18609 0.93109 0.90621 1.07689 1.20303 1.02264 0.97159 0.92608 1.23265 0.99153 0.99642 0.85851 1.44315 1.18659 1.20941 1.15249 0.72154 0.75543 1.22551 1.07875 0.94179 0.82906 1.20082 0.95332 0.97655 1.01205 1.21496 0.88447 0.99229 0.98802 1.21862 1.01787 0.95305 0.93512 1.21695 0.91130 0.94201 0.99201 1.21952 0.90783 1.02665 0.97305 1.29120 0.55079 0.90489 0.95914 1.93379 1.36614 1.56306 1.53316 1.92994 1.35940 1.60809 1.65993 1.23154 0.99882 0.99463 0.94429 1.23288 0.89786 1.04414 1.03548 1.20814 0.98660 0.92001 1.03546 1.21530 0.94543 0.97720 0.96266 0.85067 0.86750 0.85442 0.84293 0.84366 0.81212 0.81048 0.81689 0.80880 0.80196 0.80027 0.81057 0.87560 0.86838 0.86687 0.88208 0.86927 0.85153 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -0.68 -17.62 17.25 -20.54 -0.35 -17.97 16 2 C 0.51 11.65 8.01 34.52 0.28 11.92 16 3 O -0.68 -17.58 17.25 -20.53 -0.35 -17.93 16 4 C -0.11 -1.54 5.87 -105.00 -0.62 -2.16 16 5 C -0.08 -0.75 9.60 -39.15 -0.38 -1.13 16 6 C -0.12 -0.27 9.46 -39.65 -0.37 -0.64 16 7 C -0.10 0.15 5.13 -104.51 -0.54 -0.39 16 8 C -0.12 1.05 1.86 -155.66 -0.29 0.76 16 9 C 0.04 -0.58 5.29 -3.82 -0.02 -0.60 16 10 N -0.50 7.91 1.60 -115.06 -0.18 7.72 16 11 H 0.44 -5.54 7.09 -39.29 -0.28 -5.81 16 12 H 0.41 -7.97 8.07 -39.29 -0.32 -8.28 16 13 C 0.05 -0.74 4.63 -4.98 -0.02 -0.77 16 14 C -0.14 2.00 5.38 -104.29 -0.56 1.44 16 15 C -0.06 0.98 9.66 -39.63 -0.38 0.60 16 16 C -0.11 1.57 10.04 -39.48 -0.40 1.17 16 17 C -0.04 0.57 10.03 -39.63 -0.40 0.18 16 18 C -0.11 1.10 9.75 -39.25 -0.38 0.72 16 19 C 0.31 -2.90 9.76 -38.73 -0.38 -3.28 16 20 O -0.57 -0.12 17.25 -57.73 -1.00 -1.12 16 21 O -0.72 3.46 12.35 -57.73 -0.71 2.74 16 22 C -0.13 1.02 9.88 -26.73 -0.26 0.75 16 23 C -0.17 1.66 8.96 -26.73 -0.24 1.42 16 24 C -0.13 -0.21 9.20 -39.65 -0.36 -0.57 16 25 C -0.08 -0.74 9.60 -39.15 -0.38 -1.11 16 26 H 0.13 1.44 7.65 -52.49 -0.40 1.04 16 27 H 0.11 -0.09 8.06 -52.48 -0.42 -0.51 16 28 H 0.13 -2.19 7.90 -51.93 -0.41 -2.60 16 29 H 0.14 -1.66 7.91 -51.93 -0.41 -2.07 16 30 H 0.14 -2.77 7.97 -51.93 -0.41 -3.19 16 31 H 0.17 -2.21 5.77 -51.93 -0.30 -2.51 16 32 H 0.17 -3.32 8.04 -52.48 -0.42 -3.74 16 33 H 0.17 -2.69 8.06 -52.49 -0.42 -3.11 16 34 H 0.17 -2.51 8.06 -52.49 -0.42 -2.93 16 35 H 0.18 -1.58 7.77 -52.48 -0.41 -1.99 16 36 H 0.36 -0.34 8.90 45.56 0.41 0.07 16 37 H 0.35 -1.05 8.90 45.56 0.41 -0.64 16 38 H 0.11 -1.06 8.10 -51.93 -0.42 -1.48 16 39 H 0.11 -0.52 8.14 -51.93 -0.42 -0.95 16 40 H 0.11 -0.81 7.16 -51.93 -0.37 -1.18 16 41 H 0.10 -1.34 8.05 -51.93 -0.42 -1.76 16 42 H 0.11 -0.26 7.03 -52.48 -0.37 -0.63 16 43 H 0.13 1.37 7.65 -52.49 -0.40 0.97 16 LS Contribution 364.10 15.07 5.49 5.49 Total: 0.00 -45.04 364.10 -9.04 -54.08 By element: Atomic # 1 Polarization: -35.09 SS G_CDS: -6.22 Total: -41.32 kcal Atomic # 6 Polarization: 14.01 SS G_CDS: -5.70 Total: 8.31 kcal Atomic # 7 Polarization: 7.91 SS G_CDS: -0.18 Total: 7.72 kcal Atomic # 8 Polarization: -31.86 SS G_CDS: -2.42 Total: -34.28 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -45.04 -9.04 -54.08 kcal The number of atoms in the molecule is 43 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. REAL300018579103.mol2 44 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 214.205 kcal (2) G-P(sol) polarization free energy of solvation -45.036 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.169 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.040 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.076 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.129 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.19 seconds