Wall clock time and date at job start Mon Jan 13 2020 18:06:22 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 1.21522 * 1 3 3 N 1.34777 * 119.99979 * 2 1 4 4 C 1.46505 * 119.99944 * 0.02562 * 3 2 1 5 5 C 1.50696 * 109.47091 * 180.02562 * 4 3 2 6 6 C 1.38312 * 119.88476 * 269.72662 * 5 4 3 7 7 C 1.38033 * 120.11788 * 179.72815 * 6 5 4 8 8 C 1.39286 * 119.88056 * 0.52035 * 7 6 5 9 9 C 1.48478 * 120.11281 * 179.77211 * 8 7 6 10 10 N 1.32858 * 126.65873 * 179.66445 * 9 8 7 11 11 N 1.28930 * 107.55147 * 179.87001 * 10 9 8 12 12 N 1.28727 * 109.10597 * 0.40095 * 11 10 9 13 13 N 1.28923 * 109.11367 * 359.74853 * 12 11 10 14 14 C 1.39290 * 119.76990 * 359.75479 * 8 7 6 15 15 C 1.38031 * 119.88049 * 359.97438 * 14 8 7 16 16 C 1.48095 * 120.00137 * 179.97438 * 2 1 3 17 17 C 1.39530 * 120.02231 * 0.02562 * 16 2 1 18 18 C 1.37883 * 119.97620 * 180.02562 * 17 16 2 19 19 C 1.39337 * 120.02025 * 0.02562 * 18 17 16 20 Xx 1.57007 * 119.97394 * 179.97438 * 19 18 17 21 20 O 1.41999 * 120.00120 * 0.02562 * 20 19 18 22 21 O 1.42000 * 119.99657 * 180.02562 * 20 19 18 23 22 C 1.39336 * 120.04931 * 0.24113 * 19 18 17 24 23 C 1.37880 * 120.02237 * 359.48124 * 23 19 18 25 24 H 0.97005 * 120.00221 * 179.97438 * 3 2 1 26 25 H 1.09001 * 109.47076 * 300.00185 * 4 3 2 27 26 H 1.09002 * 109.46589 * 60.00045 * 4 3 2 28 27 H 1.08008 * 119.93823 * 0.02562 * 6 5 4 29 28 H 1.08000 * 120.05885 * 180.27568 * 7 6 5 30 29 H 1.08001 * 120.05910 * 179.97438 * 14 8 7 31 30 H 1.07999 * 119.94346 * 180.02562 * 15 14 8 32 31 H 1.07992 * 120.01095 * 359.97438 * 17 16 2 33 32 H 1.07993 * 119.99173 * 180.02562 * 18 17 16 34 33 H 0.96692 * 114.00189 * 180.02562 * 21 20 19 35 34 H 0.96708 * 113.99780 * 179.97438 * 22 20 19 36 35 H 1.08004 * 119.99141 * 179.73885 * 23 19 18 37 36 H 1.07996 * 120.01150 * 180.25830 * 24 23 19 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 1.2152 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4360 0.0006 5 6 2.1358 3.5814 -0.0002 6 6 2.5802 4.1089 1.1987 7 6 3.4815 5.1544 1.2036 8 6 3.9350 5.6853 -0.0016 9 6 4.9006 6.8132 -0.0023 10 7 5.4204 7.4117 -1.0684 11 7 6.2090 8.3406 -0.6470 12 7 6.2093 8.3411 0.6403 13 7 5.4170 7.4161 1.0630 14 6 3.4800 5.1541 -1.2061 15 6 2.5830 4.1049 -1.1998 16 6 1.9557 -1.2825 0.0006 17 6 1.2586 -2.4912 0.0006 18 6 1.9490 -3.6847 0.0016 19 6 3.3423 -3.6840 0.0033 20 8 3.4175 -6.2735 0.0045 21 8 5.5474 -5.0436 0.0073 22 6 4.0395 -2.4776 0.0089 23 6 3.3511 -1.2830 0.0020 24 1 2.8591 1.1672 0.0004 25 1 0.5295 2.4939 -0.8891 26 1 0.5303 2.4934 0.8909 27 1 2.2251 3.6989 2.1326 28 1 3.8312 5.5627 2.1403 29 1 3.8283 5.5624 -2.1433 30 1 2.2298 3.6920 -2.1331 31 1 0.1787 -2.4918 0.0006 32 1 1.4097 -4.6203 0.0012 33 1 3.9858 -7.0558 0.0062 34 1 5.9408 -5.9271 0.0087 35 1 5.1195 -2.4782 0.0144 36 1 3.8916 -0.3481 0.0022 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019689787.mol2 37 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 18:06:22 Heat of formation + Delta-G solvation = 182.252953 kcal Electronic energy + Delta-G solvation = -24792.243321 eV Core-core repulsion = 20706.644155 eV Total energy + Delta-G solvation = -4085.599166 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.116 amu Computer time = 0.85 seconds Orbital eigenvalues (eV) -41.23398 -41.08686 -39.41171 -38.67507 -35.44495 -32.79084 -32.38482 -32.18199 -31.77007 -31.48350 -31.03866 -30.47850 -29.07707 -26.25587 -24.09617 -23.60630 -22.59384 -21.93478 -21.10775 -20.37782 -19.86769 -18.95521 -16.95260 -16.35126 -15.89871 -15.89613 -15.70418 -15.56578 -14.92308 -14.78211 -14.77925 -14.52178 -14.30440 -14.21155 -13.89038 -13.88014 -13.42158 -13.16811 -12.72770 -12.38553 -12.33332 -12.10681 -11.18932 -10.88765 -10.71297 -10.55241 -10.43383 -10.34256 -10.31172 -10.26172 -9.54374 -9.27376 -9.21289 -9.15869 -8.68434 -8.61277 -8.58702 -7.39634 -5.61859 -2.42482 -0.44965 0.02793 1.28265 1.68828 1.89452 2.59781 2.78761 3.41219 3.61360 3.69232 3.80791 3.89836 4.04969 4.32768 4.51384 4.60069 4.69759 4.84388 4.88089 4.92893 5.02982 5.08828 5.21448 5.24504 5.31312 5.36070 5.46264 5.81541 5.86792 5.87582 6.19080 6.25065 6.54724 6.70020 6.76208 6.93773 7.15336 7.21644 7.33605 7.41334 7.57275 7.73410 7.79082 8.32871 11.10090 Molecular weight = 311.12amu Principal moments of inertia in cm(-1) A = 0.018342 B = 0.002461 C = 0.002247 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1526.191381 B =11374.710297 C =12459.931424 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.525 6.525 2 C 0.560 3.440 3 N -0.712 5.712 4 C 0.169 3.831 5 C -0.142 4.142 6 C -0.099 4.099 7 C -0.107 4.107 8 C 0.064 3.936 9 C 0.072 3.928 10 N -0.368 5.368 11 N -0.189 5.189 12 N -0.189 5.189 13 N -0.368 5.368 14 C -0.107 4.107 15 C -0.099 4.099 16 C -0.122 4.122 17 C -0.018 4.018 18 C -0.114 4.114 19 C 0.338 3.662 20 O -0.670 6.670 21 O -0.663 6.663 22 C -0.112 4.112 23 C -0.044 4.044 24 H 0.404 0.596 25 H 0.079 0.921 26 H 0.079 0.921 27 H 0.121 0.879 28 H 0.131 0.869 29 H 0.131 0.869 30 H 0.121 0.879 31 H 0.180 0.820 32 H 0.179 0.821 33 H 0.335 0.665 34 H 0.336 0.664 35 H 0.180 0.820 36 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.508 -21.636 0.020 24.506 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 -0.402 6.402 2 C 0.345 3.655 3 N -0.364 5.364 4 C 0.047 3.953 5 C -0.144 4.144 6 C -0.117 4.117 7 C -0.128 4.128 8 C 0.060 3.940 9 C -0.205 4.205 10 N -0.234 5.234 11 N -0.179 5.179 12 N -0.179 5.179 13 N -0.234 5.234 14 C -0.128 4.128 15 C -0.117 4.117 16 C -0.125 4.125 17 C -0.037 4.037 18 C -0.132 4.132 19 C 0.327 3.673 20 O -0.499 6.499 21 O -0.492 6.492 22 C -0.130 4.130 23 C -0.062 4.062 24 H 0.240 0.760 25 H 0.098 0.902 26 H 0.098 0.902 27 H 0.139 0.861 28 H 0.149 0.851 29 H 0.149 0.851 30 H 0.139 0.861 31 H 0.197 0.803 32 H 0.196 0.804 33 H 0.170 0.830 34 H 0.171 0.829 35 H 0.197 0.803 36 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges -12.359 -19.404 0.017 23.006 hybrid contribution 1.274 -2.525 0.005 2.828 sum -11.086 -21.929 0.022 24.571 Atomic orbital electron populations 1.90834 1.12866 1.87180 1.49324 1.17863 0.87132 0.83046 0.77464 1.46152 1.10876 1.05457 1.73877 1.20242 0.92619 0.79171 1.03302 1.19601 1.01618 0.99258 0.93895 1.20884 0.97290 0.96560 0.96995 1.21225 0.97093 0.96162 0.98291 1.17759 0.92090 0.91068 0.93110 1.23790 1.05435 1.02615 0.88648 1.74864 1.11483 1.07793 1.29242 1.77955 1.17716 1.16420 1.05856 1.77951 1.17584 1.16586 1.05827 1.74860 1.11390 1.07867 1.29260 1.21225 0.97127 0.96117 0.98299 1.20882 0.97327 0.96535 0.96989 1.20538 0.93737 0.95262 1.02963 1.21369 1.01574 0.86363 0.94359 1.21654 0.89425 1.01083 1.00990 1.28807 0.80482 0.55312 1.02701 1.93485 1.29645 1.26772 1.99983 1.93488 1.31265 1.24508 1.99984 1.21592 1.05276 0.85451 1.00675 1.21463 0.92518 0.95668 0.96545 0.76030 0.90228 0.90226 0.86123 0.85098 0.85098 0.86125 0.80328 0.80357 0.83020 0.82903 0.80293 0.81288 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 -5.69 16.34 5.35 0.09 -5.60 16 2 C 0.56 4.21 7.78 -12.22 -0.10 4.11 16 3 N -0.71 -4.91 5.50 -62.35 -0.34 -5.25 16 4 C 0.17 1.46 5.79 -5.19 -0.03 1.43 16 5 C -0.14 -1.59 5.25 -104.57 -0.55 -2.14 16 6 C -0.10 -1.25 9.68 -39.63 -0.38 -1.63 16 7 C -0.11 -1.84 9.70 -39.27 -0.38 -2.22 16 8 C 0.06 1.31 5.88 -104.90 -0.62 0.69 16 9 C 0.07 1.93 7.93 -156.43 -1.24 0.69 16 10 N -0.37 -10.61 12.15 32.14 0.39 -10.22 16 11 N -0.19 -5.76 13.45 60.35 0.81 -4.94 16 12 N -0.19 -5.76 13.45 60.35 0.81 -4.94 16 13 N -0.37 -10.61 12.15 32.14 0.39 -10.22 16 14 C -0.11 -1.84 9.70 -39.27 -0.38 -2.22 16 15 C -0.10 -1.25 9.68 -39.63 -0.38 -1.64 16 16 C -0.12 -0.61 5.88 -104.89 -0.62 -1.23 16 17 C -0.02 -0.08 9.58 -39.23 -0.38 -0.46 16 18 C -0.11 -0.61 9.74 -39.30 -0.38 -0.99 16 19 C 0.34 2.62 9.79 -38.76 -0.38 2.24 16 20 O -0.67 -9.49 17.23 -57.73 -0.99 -10.48 16 21 O -0.66 -9.52 17.23 -57.73 -0.99 -10.52 16 22 C -0.11 -0.60 9.74 -39.30 -0.38 -0.98 16 23 C -0.04 -0.16 9.53 -39.23 -0.37 -0.53 16 24 H 0.40 2.04 6.49 -40.82 -0.26 1.78 16 25 H 0.08 0.69 8.08 -51.93 -0.42 0.27 16 26 H 0.08 0.69 8.08 -51.93 -0.42 0.27 16 27 H 0.12 1.22 8.06 -52.48 -0.42 0.79 16 28 H 0.13 2.34 7.88 -52.49 -0.41 1.93 16 29 H 0.13 2.34 7.88 -52.49 -0.41 1.93 16 30 H 0.12 1.22 8.06 -52.49 -0.42 0.79 16 31 H 0.18 0.59 7.64 -52.49 -0.40 0.19 16 32 H 0.18 0.88 7.75 -52.49 -0.41 0.47 16 33 H 0.33 3.84 8.90 45.56 0.41 4.25 16 34 H 0.34 3.90 8.90 45.56 0.41 4.30 16 35 H 0.18 0.94 7.75 -52.48 -0.41 0.53 16 36 H 0.17 0.22 6.39 -52.49 -0.34 -0.11 16 LS Contribution 335.05 15.07 5.05 5.05 Total: -1.00 -39.72 335.05 -4.88 -44.60 By element: Atomic # 1 Polarization: 20.92 SS G_CDS: -3.52 Total: 17.40 kcal Atomic # 6 Polarization: 1.70 SS G_CDS: -6.57 Total: -4.88 kcal Atomic # 7 Polarization: -37.63 SS G_CDS: 2.06 Total: -35.57 kcal Atomic # 8 Polarization: -24.70 SS G_CDS: -1.90 Total: -26.60 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -39.72 -4.88 -44.60 kcal The number of atoms in the molecule is 36 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. REAL300019689787.mol2 37 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 226.850 kcal (2) G-P(sol) polarization free energy of solvation -39.718 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 187.132 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.879 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.597 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.253 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.85 seconds