Wall clock time and date at job start Mon Jan 13 2020 18:26:24 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 1.21544 * 1 3 3 N 1.34772 * 120.00048 * 2 1 4 4 C 1.39657 * 119.99715 * 4.63728 * 3 2 1 5 5 C 1.38722 * 120.13513 * 325.00466 * 4 3 2 6 6 C 1.38175 * 120.04282 * 179.97438 * 5 4 3 7 7 C 1.38357 * 120.31278 * 359.97438 * 6 5 4 8 8 C 1.38072 * 120.26680 * 0.02562 * 7 6 5 9 9 C 1.39197 * 119.95708 * 359.97438 * 8 7 6 10 10 C 1.48391 * 120.15616 * 179.97438 * 9 8 7 11 11 N 1.32883 * 126.66470 * 179.70580 * 10 9 8 12 12 N 1.28931 * 107.54709 * 179.89252 * 11 10 9 13 13 N 1.28727 * 109.11650 * 0.37786 * 12 11 10 14 14 N 1.28932 * 109.11738 * 359.76329 * 13 12 11 15 15 C 1.48046 * 119.99889 * 179.97438 * 2 1 3 16 16 C 1.39555 * 120.02435 * 179.72677 * 15 2 1 17 17 C 1.37866 * 119.97391 * 179.80885 * 16 15 2 18 18 C 1.39344 * 120.02886 * 0.44412 * 17 16 15 19 Xx 1.56993 * 119.97959 * 179.76311 * 18 17 16 20 19 O 1.42003 * 119.99914 * 180.02562 * 19 18 17 21 20 O 1.41998 * 120.00184 * 0.02562 * 19 18 17 22 21 C 1.39354 * 120.04692 * 359.78825 * 18 17 16 23 22 C 1.37868 * 120.02105 * 0.02562 * 22 18 17 24 23 H 0.97001 * 120.00203 * 184.63038 * 3 2 1 25 24 H 1.08005 * 119.97970 * 359.96484 * 5 4 3 26 25 H 1.08003 * 119.84237 * 179.72492 * 6 5 4 27 26 H 1.07995 * 119.87104 * 180.02562 * 7 6 5 28 27 H 1.08000 * 120.02559 * 179.97438 * 8 7 6 29 28 H 1.07998 * 120.01254 * 0.02562 * 16 15 2 30 29 H 1.07998 * 119.98334 * 180.20713 * 17 16 15 31 30 H 0.96707 * 113.99315 * 180.02562 * 20 19 18 32 31 H 0.96700 * 114.00471 * 180.02562 * 21 19 18 33 32 H 1.07994 * 119.98929 * 179.97438 * 22 18 17 34 33 H 1.08009 * 120.00928 * 179.97438 * 23 22 18 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1944 2.3746 0.0978 5 6 -0.0500 2.5123 -0.4995 6 6 -0.7361 3.7076 -0.4011 7 6 -0.1884 4.7722 0.2923 8 6 1.0494 4.6493 0.8918 9 6 1.7503 3.4502 0.7997 10 6 3.0811 3.3134 1.4418 11 7 3.8556 2.2337 1.4402 12 7 4.9242 2.5209 2.1020 13 7 4.8453 3.7344 2.5241 14 7 3.7271 4.2449 2.1350 15 6 1.9556 -1.2821 0.0006 16 6 3.3512 -1.2828 -0.0052 17 6 4.0395 -2.4773 -0.0007 18 6 3.3423 -3.6838 0.0003 19 8 3.4172 -6.2732 0.0003 20 8 5.5472 -5.0435 -0.0010 21 6 1.9487 -3.6844 0.0012 22 6 1.2584 -2.4910 0.0005 23 1 2.8569 1.1686 -0.0678 24 1 -0.4829 1.6847 -1.0420 25 1 -1.7028 3.8127 -0.8712 26 1 -0.7310 5.7031 0.3651 27 1 1.4735 5.4829 1.4318 28 1 3.8918 -0.3478 -0.0097 29 1 5.1194 -2.4780 -0.0017 30 1 3.9856 -7.0555 0.0003 31 1 5.9405 -5.9269 -0.0017 32 1 1.4094 -4.6200 0.0015 33 1 0.1783 -2.4917 0.0008 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300020175943.mol2 34 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 18:26:24 Heat of formation + Delta-G solvation = 193.716163 kcal Electronic energy + Delta-G solvation = -24358.281850 eV Core-core repulsion = 20428.717386 eV Total energy + Delta-G solvation = -3929.564465 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.100 amu Computer time = 1.56 seconds Orbital eigenvalues (eV) -41.44046 -40.86345 -39.39004 -37.95133 -34.79559 -32.13940 -32.05306 -31.77691 -31.66540 -31.46415 -30.93876 -29.31287 -28.31605 -24.37644 -23.40125 -23.09546 -22.29124 -20.71410 -20.30603 -20.05673 -18.37799 -17.19604 -16.21829 -15.74588 -15.41334 -15.36494 -15.28538 -14.63511 -14.42554 -14.39286 -14.18316 -14.04330 -13.90143 -13.66342 -13.42877 -13.22147 -12.51999 -12.37635 -11.93150 -11.49065 -11.18516 -10.52868 -10.25725 -10.23756 -10.12018 -9.96410 -9.92373 -9.86311 -9.32586 -9.20693 -8.97366 -8.78385 -8.74544 -8.07883 -7.31870 -5.33171 -2.10952 -0.10830 0.40752 1.46454 1.69186 2.32971 2.93537 3.21626 3.76023 3.81794 3.99309 4.14920 4.19183 4.29786 4.40600 4.60000 4.93641 4.99232 5.19942 5.29096 5.31156 5.33171 5.38656 5.57241 5.62757 5.72783 5.77757 5.86434 6.34225 6.44154 6.56290 6.72020 6.82506 7.20372 7.27980 7.44387 7.45808 7.60903 7.62478 7.72944 8.06386 8.20006 10.95357 Molecular weight = 297.10amu Principal moments of inertia in cm(-1) A = 0.016613 B = 0.004602 C = 0.003664 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1685.050181 B = 6083.142441 C = 7640.046779 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.521 6.521 2 C 0.560 3.440 3 N -0.637 5.637 4 C 0.147 3.853 5 C -0.120 4.120 6 C -0.118 4.118 7 C -0.131 4.131 8 C -0.087 4.087 9 C 0.021 3.979 10 C 0.087 3.913 11 N -0.393 5.393 12 N -0.182 5.182 13 N -0.183 5.183 14 N -0.363 5.363 15 C -0.118 4.118 16 C -0.031 4.031 17 C -0.111 4.111 18 C 0.343 3.657 19 O -0.681 6.681 20 O -0.666 6.666 21 C -0.118 4.118 22 C -0.018 4.018 23 H 0.425 0.575 24 H 0.138 0.862 25 H 0.121 0.879 26 H 0.122 0.878 27 H 0.133 0.867 28 H 0.179 0.821 29 H 0.181 0.819 30 H 0.331 0.669 31 H 0.333 0.667 32 H 0.179 0.821 33 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.255 -5.305 -7.643 13.123 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 -0.399 6.399 2 C 0.346 3.654 3 N -0.285 5.285 4 C 0.050 3.950 5 C -0.140 4.140 6 C -0.137 4.137 7 C -0.150 4.150 8 C -0.108 4.108 9 C 0.015 3.985 10 C -0.191 4.191 11 N -0.259 5.259 12 N -0.173 5.173 13 N -0.174 5.174 14 N -0.228 5.228 15 C -0.122 4.122 16 C -0.049 4.049 17 C -0.129 4.129 18 C 0.332 3.668 19 O -0.510 6.510 20 O -0.495 6.495 21 C -0.136 4.136 22 C -0.037 4.037 23 H 0.269 0.731 24 H 0.156 0.844 25 H 0.139 0.861 26 H 0.140 0.860 27 H 0.151 0.849 28 H 0.196 0.804 29 H 0.198 0.802 30 H 0.166 0.834 31 H 0.168 0.832 32 H 0.196 0.804 33 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges -9.724 -4.150 -7.109 12.740 hybrid contribution 1.056 -1.921 -0.180 2.199 sum -8.668 -6.071 -7.289 12.850 Atomic orbital electron populations 1.90771 1.12753 1.87083 1.49254 1.17886 0.87060 0.83145 0.77268 1.43503 1.12498 1.03393 1.69102 1.17563 0.93634 0.85159 0.98612 1.21093 0.94114 0.98485 1.00343 1.20953 0.99785 0.92811 1.00200 1.21029 0.95718 0.98890 0.99324 1.21046 0.94065 0.96674 0.99003 1.17504 0.91364 0.93634 0.95977 1.23633 0.97696 0.91017 1.06729 1.74292 1.02300 1.26901 1.22401 1.77911 1.16204 1.10442 1.12718 1.77995 1.13157 1.04221 1.22076 1.74911 1.03194 1.29426 1.15260 1.20452 0.93821 0.94907 1.02974 1.21708 0.92662 0.95974 0.94604 1.21632 1.05401 0.85093 1.00741 1.28828 0.80260 0.54306 1.03364 1.93505 1.30349 1.27126 1.99984 1.93517 1.31759 1.24200 1.99984 1.21596 0.89227 1.00910 1.01842 1.21333 1.01424 0.86211 0.94686 0.73100 0.84409 0.86053 0.86035 0.84874 0.80442 0.80173 0.83425 0.83229 0.80410 0.80286 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.52 -8.35 13.76 5.33 0.07 -8.27 16 2 C 0.56 8.19 7.62 -12.24 -0.09 8.10 16 3 N -0.64 -10.59 4.69 -10.49 -0.05 -10.64 16 4 C 0.15 2.67 6.31 -83.47 -0.53 2.15 16 5 C -0.12 -1.90 8.69 -39.43 -0.34 -2.25 16 6 C -0.12 -1.64 10.03 -39.56 -0.40 -2.04 16 7 C -0.13 -1.89 10.03 -39.60 -0.40 -2.29 16 8 C -0.09 -1.57 9.70 -39.29 -0.38 -1.95 16 9 C 0.02 0.43 5.89 -104.72 -0.62 -0.19 16 10 C 0.09 2.18 7.87 -156.42 -1.23 0.94 16 11 N -0.39 -9.79 9.75 32.13 0.31 -9.48 16 12 N -0.18 -5.01 13.45 60.35 0.81 -4.20 16 13 N -0.18 -5.25 13.45 60.35 0.81 -4.44 16 14 N -0.36 -9.95 12.15 32.13 0.39 -9.56 16 15 C -0.12 -1.35 5.88 -104.89 -0.62 -1.96 16 16 C -0.03 -0.34 9.53 -39.23 -0.37 -0.71 16 17 C -0.11 -1.21 9.73 -39.31 -0.38 -1.60 16 18 C 0.34 4.17 9.79 -38.76 -0.38 3.79 16 19 O -0.68 -11.81 17.23 -57.73 -0.99 -12.81 16 20 O -0.67 -11.88 17.23 -57.73 -0.99 -12.88 16 21 C -0.12 -1.12 9.74 -39.30 -0.38 -1.50 16 22 C -0.02 -0.16 9.58 -39.23 -0.38 -0.54 16 23 H 0.42 7.14 4.53 -40.82 -0.18 6.95 16 24 H 0.14 2.08 6.21 -52.48 -0.33 1.75 16 25 H 0.12 1.31 8.06 -52.48 -0.42 0.89 16 26 H 0.12 1.38 8.06 -52.49 -0.42 0.95 16 27 H 0.13 2.42 7.88 -52.49 -0.41 2.00 16 28 H 0.18 2.02 6.40 -52.49 -0.34 1.69 16 29 H 0.18 1.94 7.75 -52.49 -0.41 1.53 16 30 H 0.33 4.79 8.90 45.56 0.41 5.20 16 31 H 0.33 4.91 8.90 45.56 0.41 5.31 16 32 H 0.18 1.50 7.75 -52.49 -0.41 1.09 16 33 H 0.18 1.31 7.64 -52.48 -0.40 0.91 16 LS Contribution 304.19 15.07 4.58 4.58 Total: -1.00 -35.40 304.19 -4.06 -39.46 By element: Atomic # 1 Polarization: 30.79 SS G_CDS: -2.51 Total: 28.28 kcal Atomic # 6 Polarization: 6.45 SS G_CDS: -6.50 Total: -0.05 kcal Atomic # 7 Polarization: -40.60 SS G_CDS: 2.28 Total: -38.32 kcal Atomic # 8 Polarization: -32.05 SS G_CDS: -1.92 Total: -33.96 kcal Total LS contribution 4.58 Total: 4.58 kcal Total: -35.40 -4.06 -39.46 kcal The number of atoms in the molecule is 33 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. REAL300020175943.mol2 34 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 233.179 kcal (2) G-P(sol) polarization free energy of solvation -35.403 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.776 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.059 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.463 kcal (6) G-S(sol) free energy of system = (1) + (5) 193.716 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.56 seconds