Wall clock time and date at job start Mon Jan 13 2020 20:53:40 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 1.21284 * 1 3 3 C 1.50698 * 120.00462 * 2 1 4 4 C 1.53001 * 109.47143 * 359.97438 * 3 2 1 5 5 C 1.50692 * 109.47460 * 179.97438 * 4 3 2 6 6 C 1.38068 * 120.14651 * 264.97619 * 5 4 3 7 7 C 1.38387 * 120.05891 * 180.02562 * 6 5 4 8 8 C 1.38364 * 120.38081 * 0.02585 * 7 6 5 9 9 C 1.38041 * 120.05055 * 359.92842 * 8 7 6 10 10 C 1.39094 * 120.14625 * 84.99772 * 5 4 3 11 Xx 1.57026 * 132.97136 * 359.96271 * 10 5 4 12 11 O 1.42000 * 126.47625 * 359.97438 * 11 10 5 13 12 O 1.42102 * 107.04340 * 180.02562 * 11 10 5 14 13 C 1.42660 * 108.78303 * 0.02562 * 13 11 10 15 14 N 1.34779 * 120.00035 * 179.97438 * 2 1 3 16 15 C 1.39929 * 119.99689 * 355.38830 * 15 2 1 17 16 C 1.38905 * 120.03586 * 35.09342 * 16 15 2 18 17 C 1.38180 * 120.06373 * 179.97438 * 17 16 15 19 18 C 1.38145 * 120.13904 * 0.04158 * 18 17 16 20 19 C 1.38923 * 120.07361 * 359.97438 * 19 18 17 21 20 N 1.40130 * 120.03327 * 180.02562 * 20 19 18 22 21 N 1.40023 * 126.26247 * 180.02562 * 21 20 19 23 22 N 1.23640 * 109.32253 * 179.97438 * 22 21 20 24 23 N 1.40029 * 109.31547 * 359.97438 * 23 22 21 25 24 C 1.35047 * 107.48101 * 359.73986 * 24 23 22 26 25 O 1.21805 * 126.80409 * 180.25600 * 25 24 23 27 26 C 1.38715 * 119.93146 * 359.69541 * 20 19 18 28 27 H 1.08993 * 109.47597 * 239.99672 * 3 2 1 29 28 H 1.09008 * 109.47412 * 119.99254 * 3 2 1 30 29 H 1.09007 * 109.47141 * 59.99528 * 4 3 2 31 30 H 1.08999 * 109.46795 * 300.00163 * 4 3 2 32 31 H 1.08004 * 119.96857 * 0.04744 * 6 5 4 33 32 H 1.08007 * 119.80679 * 179.97438 * 7 6 5 34 33 H 1.08005 * 119.96016 * 179.97438 * 8 7 6 35 34 H 0.96706 * 114.00100 * 180.02562 * 12 11 10 36 35 H 1.09002 * 109.50610 * 119.98792 * 14 13 11 37 36 H 1.09009 * 109.49927 * 240.05527 * 14 13 11 38 37 H 0.97000 * 120.00287 * 175.38510 * 15 2 1 39 38 H 1.07992 * 119.96696 * 0.02562 * 17 16 15 40 39 H 1.08002 * 119.93266 * 180.02562 * 18 17 16 41 40 H 1.08001 * 119.96447 * 179.97438 * 19 18 17 42 41 H 1.07995 * 120.06867 * 180.31906 * 27 20 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9723 2.4680 -0.0006 5 6 1.7258 3.7730 0.0000 6 6 1.9811 4.4257 1.1896 7 6 2.6727 5.6244 1.1880 8 6 3.1123 6.1771 -0.0019 9 6 2.8634 5.5327 -1.1970 10 6 2.1668 4.3256 -1.1979 11 8 1.4226 2.6850 -3.1696 12 8 2.7042 4.8514 -3.4843 13 6 3.2058 5.8719 -2.6228 14 7 1.8867 -1.1672 0.0005 15 6 1.1904 -2.3770 0.0985 16 6 -0.0544 -2.5134 -0.5026 17 6 -0.7422 -3.7080 -0.4066 18 6 -0.1951 -4.7696 0.2876 19 6 1.0493 -4.6394 0.8912 20 7 1.6038 -5.7170 1.5948 21 7 2.8412 -5.7296 2.2500 22 7 3.0187 -6.8382 2.7679 23 7 1.9139 -7.6562 2.5012 24 6 1.0391 -6.9312 1.7712 25 8 -0.0432 -7.3003 1.3517 26 6 1.7455 -3.4438 0.7910 27 1 2.5931 1.3628 -0.8899 28 1 2.5931 1.3628 0.8901 29 1 0.3452 2.4105 0.8891 30 1 0.3460 2.4101 -0.8909 31 1 1.6410 4.0003 2.1222 32 1 2.8699 6.1317 2.1209 33 1 3.6511 7.1131 0.0048 34 1 1.4595 2.5783 -4.1300 35 1 4.2882 5.9405 -2.7317 36 1 2.7523 6.8271 -2.8877 37 1 2.8544 -1.1687 -0.0671 38 1 -0.4846 -1.6853 -1.0461 39 1 -1.7098 -3.8118 -0.8752 40 1 -0.7354 -5.7019 0.3612 41 1 2.7153 -3.3418 1.2551 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300019969678.mol2 42 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 20:53:40 Heat of formation + Delta-G solvation = 165.231010 kcal Electronic energy + Delta-G solvation = -31086.028317 eV Core-core repulsion = 26397.245073 eV Total energy + Delta-G solvation = -4688.783244 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 353.131 amu Computer time = 13.35 seconds Orbital eigenvalues (eV) -40.80672 -40.57366 -40.17739 -38.19012 -36.01646 -35.82352 -34.79215 -34.40600 -32.72952 -32.46475 -31.36001 -30.79603 -29.55354 -29.14340 -28.25180 -26.14935 -25.47054 -23.09213 -22.69500 -22.23523 -21.34879 -20.90736 -20.24468 -19.60885 -17.77315 -17.49419 -16.85271 -16.73481 -15.90434 -15.59428 -15.43914 -15.32413 -15.26682 -15.06423 -14.92344 -14.47590 -14.42592 -14.16458 -13.97530 -13.78943 -13.54635 -13.40664 -13.27689 -13.07147 -12.52999 -12.49455 -12.30101 -11.99071 -11.61404 -11.60346 -11.51254 -11.10580 -10.95024 -10.92221 -10.45484 -10.25253 -10.10342 -9.85980 -9.55950 -9.45064 -9.21437 -9.16159 -8.25761 -8.04595 -7.48129 -6.94804 -5.93921 -2.33131 0.01701 0.08630 1.63328 1.78508 2.45154 2.55670 2.94359 3.33232 3.46364 3.56259 3.59065 3.83608 4.00759 4.11572 4.23441 4.32653 4.49232 4.65178 4.70285 4.76416 4.84007 5.04292 5.07472 5.08378 5.14579 5.23596 5.31550 5.32972 5.51861 5.54648 5.58357 5.67831 5.73010 5.86383 5.95137 6.02609 6.10199 6.29673 6.51845 6.65831 6.81587 6.98037 7.02039 7.22597 7.41542 7.42665 7.54083 7.88553 8.06366 9.62141 10.08127 Molecular weight = 353.13amu Principal moments of inertia in cm(-1) A = 0.019521 B = 0.001963 C = 0.001888 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1434.033374 B =14263.217901 C =14823.032014 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.519 6.519 2 C 0.516 3.484 3 C -0.135 4.135 4 C -0.069 4.069 5 C -0.078 4.078 6 C -0.084 4.084 7 C -0.097 4.097 8 C -0.103 4.103 9 C -0.078 4.078 10 C 0.258 3.742 11 O -0.539 6.539 12 O -0.462 6.462 13 C 0.091 3.909 14 N -0.668 5.668 15 C 0.154 3.846 16 C -0.154 4.154 17 C -0.081 4.081 18 C -0.163 4.163 19 C 0.219 3.781 20 N -0.455 5.455 21 N -0.105 5.105 22 N -0.046 5.046 23 N -0.512 5.512 24 C 0.557 3.443 25 O -0.606 6.606 26 C -0.170 4.170 27 H 0.103 0.897 28 H 0.100 0.900 29 H 0.097 0.903 30 H 0.102 0.898 31 H 0.164 0.836 32 H 0.153 0.847 33 H 0.161 0.839 34 H 0.355 0.645 35 H 0.069 0.931 36 H 0.069 0.931 37 H 0.410 0.590 38 H 0.134 0.866 39 H 0.126 0.874 40 H 0.154 0.846 41 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.067 33.402 -2.612 33.885 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 -0.394 6.394 2 C 0.303 3.697 3 C -0.175 4.175 4 C -0.107 4.107 5 C -0.079 4.079 6 C -0.102 4.102 7 C -0.114 4.114 8 C -0.121 4.121 9 C -0.078 4.078 10 C 0.243 3.757 11 O -0.372 6.372 12 O -0.402 6.402 13 C 0.009 3.991 14 N -0.313 5.313 15 C 0.060 3.940 16 C -0.175 4.175 17 C -0.100 4.100 18 C -0.185 4.185 19 C 0.120 3.880 20 N -0.277 5.277 21 N -0.102 5.102 22 N -0.044 5.044 23 N -0.403 5.403 24 C 0.252 3.748 25 O -0.486 6.486 26 C -0.194 4.194 27 H 0.121 0.879 28 H 0.119 0.881 29 H 0.115 0.885 30 H 0.121 0.879 31 H 0.182 0.818 32 H 0.171 0.829 33 H 0.178 0.822 34 H 0.192 0.808 35 H 0.087 0.913 36 H 0.086 0.914 37 H 0.245 0.755 38 H 0.151 0.849 39 H 0.144 0.856 40 H 0.171 0.829 41 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 4.469 32.707 -1.659 33.053 hybrid contribution -0.205 0.137 -1.626 1.644 sum 4.264 32.844 -3.285 33.282 Atomic orbital electron populations 1.90724 1.13773 1.87251 1.47692 1.20547 0.88311 0.85049 0.75755 1.21643 0.99145 0.91323 1.05367 1.20460 0.96701 0.86834 1.06672 1.20637 0.99852 1.00059 0.87313 1.21279 0.99107 0.94977 0.94809 1.21519 0.95744 0.95069 0.99087 1.21113 1.00879 1.01009 0.89117 1.23309 0.96348 0.89844 0.98338 1.30674 1.01016 0.85413 0.58645 1.93483 1.79212 1.38554 1.25990 1.94970 1.78170 1.37918 1.29110 1.20590 0.98882 0.94894 0.84731 1.43397 1.10699 1.04351 1.72805 1.17336 0.93683 0.84875 0.98098 1.21066 0.95277 0.98531 1.02608 1.20840 0.99326 0.91878 0.97962 1.21548 0.95207 1.01715 1.00017 1.17420 0.92130 0.86309 0.92121 1.50166 1.17191 1.13081 1.47219 1.79524 0.99331 1.18603 1.12746 1.78933 1.17985 0.97467 1.10009 1.80507 1.03162 1.19179 1.37409 1.20581 0.89091 0.80390 0.84780 1.90679 1.21415 1.75566 1.60903 1.20456 1.02418 0.92246 1.04247 0.87898 0.88147 0.88493 0.87945 0.81816 0.82936 0.82187 0.80764 0.91329 0.91390 0.75470 0.84859 0.85619 0.82863 0.84892 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 144. 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 -8.29 13.42 5.55 0.07 -8.22 16 2 C 0.52 6.42 7.67 -10.99 -0.08 6.33 16 3 C -0.13 -1.08 5.68 -27.88 -0.16 -1.24 16 4 C -0.07 -0.55 4.62 -27.89 -0.13 -0.68 16 5 C -0.08 -0.48 5.16 -104.37 -0.54 -1.02 16 6 C -0.08 -0.25 9.68 -39.59 -0.38 -0.63 16 7 C -0.10 -0.15 10.04 -39.48 -0.40 -0.55 16 8 C -0.10 -0.27 10.04 -39.61 -0.40 -0.67 16 9 C -0.08 -0.49 6.31 -104.37 -0.66 -1.14 16 10 C 0.26 2.18 9.97 -38.85 -0.39 1.80 16 11 O -0.54 -7.55 17.75 -56.57 -1.00 -8.55 16 12 O -0.46 -6.45 15.05 -56.57 -0.85 -7.30 16 13 C 0.09 0.77 7.74 35.91 0.28 1.04 16 14 N -0.67 -8.53 5.34 -9.88 -0.05 -8.59 16 15 C 0.15 2.62 6.30 -83.72 -0.53 2.09 16 16 C -0.15 -2.72 8.69 -39.36 -0.34 -3.06 16 17 C -0.08 -1.49 10.03 -39.64 -0.40 -1.88 16 18 C -0.16 -3.62 9.40 -39.36 -0.37 -3.99 16 19 C 0.22 5.13 6.69 -83.63 -0.56 4.57 16 20 N -0.46 -12.38 3.80 -14.03 -0.05 -12.43 16 21 N -0.10 -2.77 12.85 60.35 0.78 -2.00 16 22 N -0.05 -1.28 13.66 60.35 0.82 -0.46 16 23 N -0.51 -15.74 12.93 27.78 0.36 -15.38 16 24 C 0.56 17.03 9.05 -86.42 -0.78 16.25 16 25 O -0.61 -19.22 15.32 5.10 0.08 -19.15 16 26 C -0.17 -3.30 9.58 -39.21 -0.38 -3.68 16 27 H 0.10 0.83 8.14 -51.93 -0.42 0.41 16 28 H 0.10 0.52 8.14 -51.92 -0.42 0.10 16 29 H 0.10 0.69 8.01 -51.93 -0.42 0.27 16 30 H 0.10 1.12 7.30 -51.93 -0.38 0.74 16 31 H 0.16 0.12 8.06 -52.48 -0.42 -0.31 16 32 H 0.15 -0.19 8.06 -52.48 -0.42 -0.61 16 33 H 0.16 -0.03 8.06 -52.48 -0.42 -0.46 16 34 H 0.36 4.11 9.30 45.56 0.42 4.53 16 35 H 0.07 0.47 8.14 -51.93 -0.42 0.05 16 36 H 0.07 0.47 8.14 -51.92 -0.42 0.05 16 37 H 0.41 3.89 8.82 -40.82 -0.36 3.53 16 38 H 0.13 2.31 6.22 -52.49 -0.33 1.98 16 39 H 0.13 1.96 8.06 -52.49 -0.42 1.53 16 40 H 0.15 3.78 5.52 -52.49 -0.29 3.49 16 41 H 0.13 2.43 7.70 -52.49 -0.40 2.03 16 LS Contribution 364.43 15.07 5.49 5.49 Total: -1.00 -40.01 364.43 -5.70 -45.71 By element: Atomic # 1 Polarization: 22.46 SS G_CDS: -5.13 Total: 17.33 kcal Atomic # 6 Polarization: 19.76 SS G_CDS: -6.21 Total: 13.55 kcal Atomic # 7 Polarization: -40.71 SS G_CDS: 1.85 Total: -38.86 kcal Atomic # 8 Polarization: -41.52 SS G_CDS: -1.70 Total: -43.22 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -40.01 -5.70 -45.71 kcal The number of atoms in the molecule is 41 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. REAL300019969678.mol2 42 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 210.942 kcal (2) G-P(sol) polarization free energy of solvation -40.011 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 170.931 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.700 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.711 kcal (6) G-S(sol) free energy of system = (1) + (5) 165.231 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.35 seconds