Wall clock time and date at job start Mon Jan 13 2020 22:21:14 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 1.22283 * 1 3 3 O 1.22295 * 120.00224 * 2 1 4 4 C 1.47555 * 120.00031 * 180.02562 * 2 1 3 5 5 C 1.39804 * 120.08691 * 180.02562 * 4 2 1 6 6 C 1.38068 * 120.12897 * 179.97438 * 5 4 2 7 7 C 1.38078 * 120.31081 * 359.71585 * 6 5 4 8 8 C 1.39736 * 120.16915 * 0.56017 * 7 6 5 9 9 C 1.47859 * 120.06209 * 179.71638 * 8 7 6 10 10 O 1.21550 * 120.00197 * 140.42706 * 9 8 7 11 11 N 1.34779 * 120.00387 * 320.42121 * 9 8 7 12 12 C 1.46887 * 120.47636 * 174.32715 * 11 9 8 13 13 C 1.53325 * 108.76274 * 124.54559 * 12 11 9 14 14 C 1.52757 * 109.09997 * 52.54337 * 13 12 11 15 15 C 1.53407 * 113.48262 * 73.23284 * 14 13 12 16 16 C 1.53844 * 86.97404 * 89.37692 * 15 14 13 17 17 C 1.52999 * 113.60627 * 139.72313 * 16 15 14 18 Xx 1.57000 * 109.46964 * 175.00271 * 17 16 15 19 18 O 1.41999 * 119.99706 * 239.99814 * 18 17 16 20 19 O 1.42005 * 120.00225 * 59.99861 * 18 17 16 21 20 C 1.53395 * 113.53013 * 171.07392 * 14 13 12 22 21 C 1.52764 * 113.00302 * 302.21210 * 14 13 12 23 22 C 1.46884 * 120.47160 * 354.36366 * 11 9 8 24 23 C 1.39254 * 119.86875 * 359.44571 * 8 7 6 25 24 H 1.07999 * 119.93933 * 359.97438 * 5 4 2 26 25 H 1.08003 * 119.84368 * 179.97438 * 6 5 4 27 26 H 1.07998 * 119.91878 * 180.30046 * 7 6 5 28 27 H 1.09003 * 109.58936 * 4.76490 * 12 11 9 29 28 H 1.08997 * 109.71160 * 244.39781 * 12 11 9 30 29 H 1.08999 * 109.53566 * 292.65157 * 13 12 11 31 30 H 1.09007 * 109.53426 * 172.42507 * 13 12 11 32 31 H 1.09003 * 113.63162 * 334.85529 * 15 14 13 33 32 H 1.09003 * 113.63727 * 203.89566 * 15 14 13 34 33 H 1.09004 * 113.60444 * 270.51564 * 16 15 14 35 34 H 1.08997 * 109.47369 * 55.00172 * 17 16 15 36 35 H 1.09003 * 109.46946 * 294.99859 * 17 16 15 37 36 H 0.96705 * 114.00380 * 180.02562 * 19 18 17 38 37 H 0.96696 * 113.99517 * 359.97438 * 20 18 17 39 38 H 1.08995 * 113.63706 * 156.14041 * 21 14 13 40 39 H 1.09006 * 113.62881 * 25.18790 * 21 14 13 41 40 H 1.08995 * 109.53253 * 177.66411 * 22 14 13 42 41 H 1.09000 * 109.53545 * 297.89519 * 22 14 13 43 42 H 1.08998 * 109.58921 * 355.23300 * 23 11 9 44 43 H 1.08994 * 109.58797 * 115.52199 * 23 11 9 45 44 H 1.07995 * 120.15273 * 180.30070 * 24 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 1.2228 0.0000 0.0000 3 8 1.8343 1.0591 0.0000 4 6 1.9606 -1.2779 -0.0006 5 6 3.3586 -1.2800 0.0000 6 6 4.0499 -2.4752 0.0000 7 6 3.3669 -3.6752 0.0053 8 6 1.9696 -3.6880 -0.0010 9 6 1.2406 -4.9744 -0.0015 10 8 0.2320 -5.1017 0.6648 11 7 1.6944 -6.0059 -0.7409 12 6 1.0521 -7.3240 -0.6542 13 6 0.6242 -7.7576 -2.0613 14 6 1.8237 -7.6568 -3.0018 15 6 2.8685 -8.7580 -2.7802 16 6 2.0795 -9.5984 -3.7990 17 6 2.9688 -10.3908 -4.7593 18 8 2.2465 -12.7158 -5.6443 19 8 1.0895 -10.7258 -6.5106 20 6 1.5706 -8.2700 -4.3849 21 6 2.4222 -6.2524 -3.0576 22 6 2.8389 -5.8281 -1.6443 23 6 1.2651 -2.4868 -0.0011 24 1 3.8991 -0.3449 0.0004 25 1 5.1299 -2.4714 0.0000 26 1 3.9140 -4.6063 0.0102 27 1 0.1760 -7.2619 -0.0088 28 1 1.7557 -8.0497 -0.2465 29 1 -0.1735 -7.1054 -2.4168 30 1 0.2689 -8.7877 -2.0330 31 1 2.8596 -9.1722 -1.7720 32 1 3.8683 -8.4864 -3.1188 33 1 1.2953 -10.2072 -3.3488 34 1 3.6595 -11.0103 -4.1874 35 1 3.5335 -9.6998 -5.3853 36 1 1.6506 -13.1951 -6.2362 37 1 1.0455 -9.7613 -6.4572 38 1 2.2116 -7.8634 -5.1671 39 1 0.5180 -8.2917 -4.6673 40 1 3.2954 -6.2541 -3.7099 41 1 1.6791 -5.5545 -3.4434 42 1 3.1398 -4.7805 -1.6511 43 1 3.6710 -6.4451 -1.3056 44 1 0.1851 -2.4914 -0.0010 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850783.mol2 45 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 22:21:14 Heat of formation + Delta-G solvation = -29.436553 kcal Electronic energy + Delta-G solvation = -28925.368426 eV Core-core repulsion = 24656.758298 eV Total energy + Delta-G solvation = -4268.610128 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 319.165 amu Computer time = 1.57 seconds Orbital eigenvalues (eV) -41.54317 -39.92122 -38.21402 -36.44006 -36.34071 -32.58739 -32.41628 -32.00572 -31.84608 -31.67530 -30.43304 -30.13373 -28.23098 -26.77118 -24.58841 -24.21476 -22.91590 -22.28641 -21.27760 -20.10338 -19.02953 -18.13691 -16.70687 -16.41618 -16.32873 -15.84240 -15.56464 -15.23799 -15.12732 -14.69562 -14.59215 -14.51983 -14.17838 -13.95070 -13.78854 -13.57379 -13.45169 -13.26973 -13.19445 -13.13047 -12.74458 -12.58599 -12.44449 -12.10766 -11.94038 -11.78725 -11.60173 -11.28314 -11.01166 -10.92699 -10.85461 -10.65987 -10.39936 -10.10433 -9.71710 -8.97660 -8.83289 -8.46676 -8.18260 -7.78551 -7.64662 -7.42679 -5.59435 -1.62890 1.35684 1.78588 2.79062 2.98646 3.25374 3.34094 3.47980 3.70347 3.79498 4.02729 4.13183 4.14935 4.36957 4.53090 4.63111 4.73569 4.78565 4.82058 4.88955 4.91699 5.07432 5.12596 5.18687 5.24738 5.32001 5.34606 5.43824 5.45860 5.53358 5.63531 5.70989 5.85824 5.86052 5.89834 5.96097 6.08050 6.31963 6.39934 6.53058 6.76328 6.91142 7.21943 7.23155 7.34776 7.46533 7.53819 8.21097 10.34064 10.75145 Molecular weight = 319.16amu Principal moments of inertia in cm(-1) A = 0.024111 B = 0.002728 C = 0.002707 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1161.004731 B =10259.791531 C =10342.959205 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.520 3.480 3 O -0.685 6.685 4 C -0.137 4.137 5 C -0.061 4.061 6 C -0.146 4.146 7 C -0.103 4.103 8 C -0.157 4.157 9 C 0.569 3.431 10 O -0.532 6.532 11 N -0.612 5.612 12 C 0.113 3.887 13 C -0.114 4.114 14 C -0.072 4.072 15 C -0.102 4.102 16 C -0.170 4.170 17 C 0.311 3.689 18 O -0.643 6.643 19 O -0.700 6.700 20 C -0.130 4.130 21 C -0.121 4.121 22 C 0.096 3.904 23 C -0.028 4.028 24 H 0.132 0.868 25 H 0.122 0.878 26 H 0.121 0.879 27 H 0.096 0.904 28 H 0.066 0.934 29 H 0.079 0.921 30 H 0.079 0.921 31 H 0.094 0.906 32 H 0.097 0.903 33 H 0.135 0.865 34 H 0.136 0.864 35 H 0.129 0.871 36 H 0.344 0.656 37 H 0.305 0.695 38 H 0.096 0.904 39 H 0.088 0.912 40 H 0.079 0.921 41 H 0.078 0.922 42 H 0.106 0.894 43 H 0.067 0.933 44 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.894 -22.363 -6.152 26.066 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 -0.597 6.597 2 C 0.355 3.645 3 O -0.601 6.601 4 C -0.140 4.140 5 C -0.079 4.079 6 C -0.164 4.164 7 C -0.121 4.121 8 C -0.160 4.160 9 C 0.360 3.640 10 O -0.409 6.409 11 N -0.346 5.346 12 C -0.010 4.010 13 C -0.152 4.152 14 C -0.072 4.072 15 C -0.140 4.140 16 C -0.187 4.187 17 C 0.264 3.736 18 O -0.475 6.475 19 O -0.522 6.522 20 C -0.167 4.167 21 C -0.159 4.159 22 C -0.027 4.027 23 C -0.047 4.047 24 H 0.150 0.850 25 H 0.140 0.860 26 H 0.139 0.861 27 H 0.115 0.885 28 H 0.084 0.916 29 H 0.097 0.903 30 H 0.097 0.903 31 H 0.112 0.888 32 H 0.115 0.885 33 H 0.153 0.847 34 H 0.154 0.846 35 H 0.147 0.853 36 H 0.179 0.821 37 H 0.136 0.864 38 H 0.114 0.886 39 H 0.107 0.893 40 H 0.098 0.902 41 H 0.097 0.903 42 H 0.124 0.876 43 H 0.086 0.914 44 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges 11.595 -22.472 -5.390 25.856 hybrid contribution -0.347 -0.481 -0.717 0.930 sum 11.248 -22.954 -6.106 26.281 Atomic orbital electron populations 1.90743 1.17227 1.90179 1.61548 1.16669 0.86029 0.84632 0.77190 1.90726 1.73938 1.33424 1.62001 1.22918 0.94820 0.99438 0.96806 1.21706 0.94333 0.98032 0.93875 1.21002 0.99465 0.92330 1.03562 1.21187 0.92562 0.98010 1.00357 1.19692 0.93885 0.92802 1.09653 1.18570 0.83617 0.83365 0.78486 1.90766 1.24736 1.82730 1.42653 1.47900 1.33352 1.10202 1.43191 1.21531 0.99027 0.83468 0.96926 1.21764 0.96588 1.02412 0.94443 1.21468 0.95638 0.94342 0.95771 1.23284 0.98715 0.94090 0.97874 1.23921 1.02104 0.95926 0.96794 1.31961 0.79654 0.81405 0.80569 1.93343 1.59670 1.28483 1.65991 1.94044 1.66485 1.20004 1.71694 1.23313 1.04043 0.92589 0.96779 1.21918 1.01496 0.95215 0.97253 1.22143 0.87959 1.04031 0.88565 1.21530 1.00912 0.89827 0.92400 0.85042 0.86029 0.86142 0.88547 0.91606 0.90271 0.90280 0.88759 0.88462 0.84695 0.84565 0.85290 0.82071 0.86358 0.88581 0.89282 0.90221 0.90343 0.87591 0.91447 0.84745 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 -0.68 -24.30 17.24 -20.53 -0.35 -24.65 16 2 C 0.52 17.03 8.01 34.53 0.28 17.30 16 3 O -0.68 -23.94 17.24 -20.54 -0.35 -24.30 16 4 C -0.14 -3.51 5.87 -105.05 -0.62 -4.13 16 5 C -0.06 -1.27 9.59 -39.06 -0.37 -1.65 16 6 C -0.15 -2.27 10.02 -39.70 -0.40 -2.66 16 7 C -0.10 -1.48 7.34 -39.08 -0.29 -1.77 16 8 C -0.16 -2.81 5.16 -105.02 -0.54 -3.35 16 9 C 0.57 9.32 7.32 -12.32 -0.09 9.23 16 10 O -0.53 -10.71 16.31 5.32 0.09 -10.62 16 11 N -0.61 -6.66 2.94 -173.78 -0.51 -7.17 16 12 C 0.11 0.95 6.29 -3.66 -0.02 0.92 16 13 C -0.11 -0.68 5.20 -26.69 -0.14 -0.82 16 14 C -0.07 -0.27 0.75 -154.34 -0.12 -0.38 16 15 C -0.10 -0.08 6.42 -26.08 -0.17 -0.25 16 16 C -0.17 -0.30 3.81 -89.74 -0.34 -0.64 16 17 C 0.31 0.61 8.89 37.16 0.33 0.94 16 18 O -0.64 -9.29 17.78 -57.73 -1.03 -10.32 16 19 O -0.70 -10.31 17.73 -57.73 -1.02 -11.33 16 20 C -0.13 -0.37 5.54 -26.08 -0.14 -0.51 16 21 C -0.12 -0.64 5.25 -26.68 -0.14 -0.78 16 22 C 0.10 0.72 4.77 -3.66 -0.02 0.70 16 23 C -0.03 -0.63 9.18 -38.74 -0.36 -0.99 16 24 H 0.13 2.77 7.64 -52.49 -0.40 2.37 16 25 H 0.12 1.43 8.06 -52.48 -0.42 1.00 16 26 H 0.12 1.26 6.49 -52.49 -0.34 0.92 16 27 H 0.10 1.05 6.97 -51.93 -0.36 0.68 16 28 H 0.07 0.40 7.41 -51.93 -0.39 0.02 16 29 H 0.08 0.64 8.14 -51.93 -0.42 0.22 16 30 H 0.08 0.35 7.31 -51.93 -0.38 -0.03 16 31 H 0.09 0.07 7.32 -51.93 -0.38 -0.31 16 32 H 0.10 -0.12 8.03 -51.93 -0.42 -0.54 16 33 H 0.14 0.41 7.61 -51.93 -0.39 0.02 16 34 H 0.14 -0.08 8.14 -51.93 -0.42 -0.51 16 35 H 0.13 -0.20 7.84 -51.93 -0.41 -0.60 16 36 H 0.34 4.69 9.20 45.56 0.42 5.11 16 37 H 0.31 3.21 7.65 45.56 0.35 3.55 16 38 H 0.10 0.13 7.85 -51.93 -0.41 -0.27 16 39 H 0.09 0.40 8.09 -51.93 -0.42 -0.02 16 40 H 0.08 0.24 8.12 -51.93 -0.42 -0.18 16 41 H 0.08 0.59 8.14 -51.93 -0.42 0.17 16 42 H 0.11 0.99 4.55 -51.93 -0.24 0.75 16 43 H 0.07 0.34 8.05 -51.93 -0.42 -0.08 16 44 H 0.13 3.36 7.64 -52.49 -0.40 2.96 16 LS Contribution 358.90 15.07 5.41 5.41 Total: -1.00 -48.98 358.90 -7.62 -56.59 By element: Atomic # 1 Polarization: 21.93 SS G_CDS: -6.70 Total: 15.23 kcal Atomic # 6 Polarization: 14.31 SS G_CDS: -3.15 Total: 11.16 kcal Atomic # 7 Polarization: -6.66 SS G_CDS: -0.51 Total: -7.17 kcal Atomic # 8 Polarization: -78.55 SS G_CDS: -2.67 Total: -81.22 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -48.98 -7.62 -56.59 kcal The number of atoms in the molecule is 44 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. REAL300009850783.mol2 45 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 27.156 kcal (2) G-P(sol) polarization free energy of solvation -48.977 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -21.821 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.616 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.592 kcal (6) G-S(sol) free energy of system = (1) + (5) -29.437 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.57 seconds