Wall clock time and date at job start Mon Jan 13 2020 22:21:31 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 1.22269 * 1 3 3 O 1.22258 * 120.00120 * 2 1 4 4 C 1.47790 * 119.99367 * 180.02562 * 2 1 3 5 5 C 1.39656 * 120.01889 * 359.97438 * 4 2 1 6 6 C 1.37824 * 119.98722 * 179.97438 * 5 4 2 7 7 C 1.39530 * 120.01386 * 0.02562 * 6 5 4 8 8 C 1.48101 * 119.98745 * 179.97438 * 7 6 5 9 9 O 1.21522 * 119.99892 * 321.03856 * 8 7 6 10 10 N 1.34769 * 120.00277 * 141.03980 * 8 7 6 11 11 C 1.46889 * 120.47765 * 173.99847 * 10 8 7 12 12 C 1.53326 * 108.76521 * 124.49546 * 11 10 8 13 13 C 1.52761 * 109.10065 * 52.54078 * 12 11 10 14 14 C 1.53423 * 113.47803 * 73.23089 * 13 12 11 15 15 C 1.53846 * 86.96934 * 89.37461 * 14 13 12 16 16 C 1.52996 * 113.60323 * 139.71911 * 15 14 13 17 Xx 1.57005 * 109.47160 * 176.49902 * 16 15 14 18 17 O 1.41997 * 119.99784 * 0.02562 * 17 16 15 19 18 O 1.42007 * 119.99971 * 179.97438 * 17 16 15 20 19 C 1.53565 * 113.45256 * 171.06704 * 13 12 11 21 20 C 1.52754 * 113.00514 * 302.21976 * 13 12 11 22 21 C 1.46881 * 120.47449 * 353.97957 * 10 8 7 23 22 C 1.39545 * 120.03012 * 0.26759 * 7 6 5 24 23 C 1.37828 * 120.01165 * 359.45361 * 23 7 6 25 24 H 1.08001 * 120.00661 * 359.96096 * 5 4 2 26 25 H 1.08003 * 119.99161 * 180.02562 * 6 5 4 27 26 H 1.08996 * 109.58657 * 4.71639 * 11 10 8 28 27 H 1.08995 * 109.70966 * 244.35509 * 11 10 8 29 28 H 1.08995 * 109.53121 * 292.65454 * 12 11 10 30 29 H 1.08998 * 109.52985 * 172.42942 * 12 11 10 31 30 H 1.08998 * 113.62934 * 334.86005 * 14 13 12 32 31 H 1.08990 * 113.71237 * 203.90827 * 14 13 12 33 32 H 1.09004 * 113.60635 * 270.51172 * 15 14 13 34 33 H 1.09002 * 109.47057 * 56.50397 * 16 15 14 35 34 H 1.08995 * 109.47295 * 296.50004 * 16 15 14 36 35 H 0.96694 * 114.00267 * 0.02562 * 18 17 16 37 36 H 0.96701 * 113.99223 * 179.97438 * 19 17 16 38 37 H 1.08996 * 113.62939 * 156.10286 * 20 13 12 39 38 H 1.09005 * 113.67786 * 25.10214 * 20 13 12 40 39 H 1.08997 * 109.53557 * 177.66624 * 21 13 12 41 40 H 1.09007 * 109.53168 * 297.88999 * 21 13 12 42 41 H 1.09003 * 109.58801 * 355.28952 * 22 10 8 43 42 H 1.09007 * 109.59192 * 115.56982 * 22 10 8 44 43 H 1.07999 * 119.99414 * 179.70268 * 23 7 6 45 44 H 1.08000 * 120.00606 * 180.27165 * 24 23 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 1.2227 0.0000 0.0000 3 8 1.8340 1.0588 0.0000 4 6 1.9615 -1.2800 -0.0006 5 6 1.2635 -2.4896 -0.0006 6 6 1.9531 -3.6829 -0.0016 7 6 3.3484 -3.6826 -0.0022 8 6 4.0889 -4.9652 -0.0028 9 8 3.6842 -5.9007 0.6590 10 7 5.2115 -5.0949 -0.7371 11 6 6.0255 -6.3141 -0.6446 12 6 6.1891 -6.9057 -2.0496 13 6 6.7103 -5.8214 -2.9910 14 6 8.1874 -5.4740 -2.7649 15 6 8.5188 -6.5817 -3.7798 16 6 9.6549 -6.2157 -4.7370 17 8 9.2333 -8.6461 -5.5283 18 8 10.9951 -7.3434 -6.6457 19 6 7.1171 -6.3551 -4.3723 20 6 5.7997 -4.5965 -3.0529 21 6 5.6383 -4.0193 -1.6417 22 6 4.0466 -2.4743 0.0040 23 6 3.3581 -1.2803 -0.0007 24 1 0.1835 -2.4900 0.0005 25 1 1.4134 -4.6184 -0.0021 26 1 5.5278 -7.0377 0.0009 27 1 7.0056 -6.0715 -0.2338 28 1 5.2249 -7.2665 -2.4076 29 1 6.8993 -7.7319 -2.0167 30 1 8.5370 -5.6880 -1.7550 31 1 8.4596 -4.4747 -3.1044 32 1 8.6474 -7.5647 -3.3266 33 1 10.5443 -5.9559 -4.1628 34 1 9.3552 -5.3642 -5.3479 35 1 8.5579 -8.6166 -4.8370 36 1 11.1168 -8.1476 -7.1687 37 1 7.0915 -5.5996 -5.1575 38 1 6.6072 -7.2767 -4.6530 39 1 6.2437 -3.8449 -3.7056 40 1 4.8236 -4.8873 -3.4415 41 1 4.8855 -3.2311 -1.6530 42 1 6.5897 -3.6109 -1.3007 43 1 5.1265 -2.4748 0.0084 44 1 3.8985 -0.3453 -0.0004 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 REAL300009850784.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 22:21:31 Heat of formation + Delta-G solvation = -27.972846 kcal Electronic energy + Delta-G solvation = -28848.452914 eV Core-core repulsion = 24579.906257 eV Total energy + Delta-G solvation = -4268.546657 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 = 1.41 seconds Orbital eigenvalues (eV) -41.57952 -39.97572 -38.27259 -36.48552 -36.39323 -32.69155 -32.49234 -32.05306 -31.89361 -31.60443 -30.38698 -30.21233 -28.27048 -26.78296 -24.80606 -24.25769 -22.92457 -21.93458 -21.38249 -20.08151 -18.71902 -18.57918 -17.27942 -16.53969 -16.39441 -15.62091 -15.46576 -15.30799 -15.07326 -14.77391 -14.59902 -14.45116 -14.17295 -14.07587 -13.74263 -13.55243 -13.39903 -13.28714 -13.22494 -13.03134 -12.69943 -12.62890 -12.44176 -12.15215 -12.01021 -11.94398 -11.72758 -11.59144 -11.06100 -10.97101 -10.75699 -10.47853 -10.40462 -10.11362 -9.81665 -8.96765 -8.87886 -8.46889 -8.20388 -7.85198 -7.71043 -7.48121 -5.60656 -1.65555 1.26402 1.88021 2.73412 2.90524 3.22073 3.29653 3.46311 3.70364 3.77516 4.00820 4.09690 4.13227 4.33530 4.49109 4.59897 4.69432 4.77795 4.79668 4.84583 4.89900 5.05844 5.10092 5.19575 5.23757 5.31420 5.38328 5.41059 5.44129 5.51797 5.57588 5.68011 5.81565 5.84709 5.90243 5.91765 6.08537 6.26873 6.41983 6.50403 6.73799 6.91145 7.20626 7.23291 7.28482 7.45918 7.52341 8.11508 10.27679 10.68538 Molecular weight = 319.16amu Principal moments of inertia in cm(-1) A = 0.022176 B = 0.002757 C = 0.002573 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1262.323907 B =10152.548472 C =10877.588101 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 0.517 3.483 3 O -0.682 6.682 4 C -0.106 4.106 5 C -0.091 4.091 6 C -0.082 4.082 7 C -0.150 4.150 8 C 0.570 3.430 9 O -0.540 6.540 10 N -0.610 5.610 11 C 0.112 3.888 12 C -0.113 4.113 13 C -0.073 4.073 14 C -0.106 4.106 15 C -0.176 4.176 16 C 0.319 3.681 17 O -0.704 6.704 18 O -0.643 6.643 19 C -0.127 4.127 20 C -0.120 4.120 21 C 0.094 3.906 22 C -0.110 4.110 23 C -0.093 4.093 24 H 0.134 0.866 25 H 0.123 0.877 26 H 0.096 0.904 27 H 0.066 0.934 28 H 0.077 0.923 29 H 0.079 0.921 30 H 0.094 0.906 31 H 0.098 0.902 32 H 0.136 0.864 33 H 0.135 0.865 34 H 0.135 0.865 35 H 0.304 0.696 36 H 0.344 0.656 37 H 0.095 0.905 38 H 0.088 0.912 39 H 0.080 0.920 40 H 0.077 0.923 41 H 0.108 0.892 42 H 0.069 0.931 43 H 0.122 0.878 44 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.449 -13.757 -5.522 23.667 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 0.352 3.648 3 O -0.598 6.598 4 C -0.109 4.109 5 C -0.110 4.110 6 C -0.101 4.101 7 C -0.153 4.153 8 C 0.361 3.639 9 O -0.417 6.417 10 N -0.344 5.344 11 C -0.010 4.010 12 C -0.151 4.151 13 C -0.074 4.074 14 C -0.143 4.143 15 C -0.194 4.194 16 C 0.271 3.729 17 O -0.527 6.527 18 O -0.475 6.475 19 C -0.164 4.164 20 C -0.158 4.158 21 C -0.029 4.029 22 C -0.129 4.129 23 C -0.112 4.112 24 H 0.152 0.848 25 H 0.141 0.859 26 H 0.114 0.886 27 H 0.085 0.915 28 H 0.096 0.904 29 H 0.098 0.902 30 H 0.113 0.887 31 H 0.116 0.884 32 H 0.154 0.846 33 H 0.153 0.847 34 H 0.153 0.847 35 H 0.136 0.864 36 H 0.180 0.820 37 H 0.114 0.886 38 H 0.106 0.894 39 H 0.099 0.901 40 H 0.095 0.905 41 H 0.126 0.874 42 H 0.087 0.913 43 H 0.140 0.860 44 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 18.458 -13.337 -5.311 23.383 hybrid contribution 0.138 -1.167 -0.291 1.210 sum 18.597 -14.504 -5.602 24.240 Atomic orbital electron populations 1.90733 1.17245 1.90172 1.61545 1.16770 0.86037 0.84714 0.77265 1.90720 1.73928 1.33469 1.61733 1.23117 0.94848 0.99910 0.93018 1.21479 1.01017 0.90983 0.97486 1.21070 0.92233 0.98416 0.98333 1.19651 0.94351 0.92100 1.09155 1.18641 0.79313 0.87687 0.78297 1.90732 1.67017 1.40919 1.43052 1.47897 1.25064 1.18295 1.43168 1.21540 0.95142 0.87389 0.96928 1.21757 1.02422 0.96506 0.94426 1.21526 0.93335 0.96720 0.95771 1.23308 0.96224 0.96771 0.97987 1.24124 0.94675 1.03785 0.96785 1.32004 0.99048 0.62051 0.79750 1.94065 1.56666 1.45121 1.56826 1.93332 1.60961 1.34105 1.59149 1.23310 0.93267 1.03137 0.96654 1.21908 1.00513 0.96128 0.97269 1.22187 1.01712 0.90520 0.88473 1.21208 0.99060 0.91691 1.00926 1.21424 0.94406 0.97479 0.97850 0.84804 0.85889 0.88613 0.91528 0.90384 0.90239 0.88726 0.88382 0.84597 0.84701 0.84697 0.86393 0.82006 0.88610 0.89379 0.90102 0.90475 0.87417 0.91255 0.86012 0.84889 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -23.54 17.23 -20.52 -0.35 -23.90 16 2 C 0.52 16.46 8.01 34.64 0.28 16.74 16 3 O -0.68 -23.30 17.23 -20.51 -0.35 -23.66 16 4 C -0.11 -2.64 5.88 -104.93 -0.62 -3.25 16 5 C -0.09 -1.98 9.58 -39.20 -0.38 -2.36 16 6 C -0.08 -1.49 9.61 -39.25 -0.38 -1.87 16 7 C -0.15 -2.47 5.17 -104.88 -0.54 -3.01 16 8 C 0.57 8.43 7.33 -12.22 -0.09 8.34 16 9 O -0.54 -9.62 16.30 5.35 0.09 -9.53 16 10 N -0.61 -6.16 2.94 -173.69 -0.51 -6.67 16 11 C 0.11 0.84 6.29 -3.66 -0.02 0.81 16 12 C -0.11 -0.56 5.20 -26.69 -0.14 -0.70 16 13 C -0.07 -0.24 0.76 -154.25 -0.12 -0.36 16 14 C -0.11 -0.06 6.42 -26.07 -0.17 -0.23 16 15 C -0.18 -0.22 2.48 -89.74 -0.22 -0.44 16 16 C 0.32 0.59 9.52 37.16 0.35 0.94 16 17 O -0.70 -10.15 17.75 -57.73 -1.02 -11.17 16 18 O -0.64 -9.31 17.78 -57.73 -1.03 -10.33 16 19 C -0.13 -0.34 6.56 -25.99 -0.17 -0.51 16 20 C -0.12 -0.62 5.26 -26.69 -0.14 -0.76 16 21 C 0.09 0.71 4.76 -3.67 -0.02 0.69 16 22 C -0.11 -1.75 7.33 -39.24 -0.29 -2.04 16 23 C -0.09 -1.90 9.58 -39.20 -0.38 -2.28 16 24 H 0.13 2.95 7.63 -52.49 -0.40 2.55 16 25 H 0.12 2.04 8.05 -52.48 -0.42 1.62 16 26 H 0.10 0.92 6.97 -51.93 -0.36 0.56 16 27 H 0.07 0.37 7.42 -51.93 -0.39 -0.02 16 28 H 0.08 0.53 8.14 -51.93 -0.42 0.10 16 29 H 0.08 0.26 7.31 -51.93 -0.38 -0.12 16 30 H 0.09 0.04 7.32 -51.93 -0.38 -0.34 16 31 H 0.10 -0.10 8.04 -51.93 -0.42 -0.52 16 32 H 0.14 0.23 6.44 -51.93 -0.33 -0.10 16 33 H 0.14 -0.17 8.14 -51.93 -0.42 -0.60 16 34 H 0.14 -0.11 7.87 -51.93 -0.41 -0.52 16 35 H 0.30 3.05 6.22 45.56 0.28 3.33 16 36 H 0.34 4.68 9.20 45.56 0.42 5.10 16 37 H 0.10 0.19 7.87 -51.93 -0.41 -0.22 16 38 H 0.09 0.36 8.04 -51.93 -0.42 -0.06 16 39 H 0.08 0.28 8.12 -51.93 -0.42 -0.14 16 40 H 0.08 0.54 8.14 -51.93 -0.42 0.12 16 41 H 0.11 1.06 4.56 -51.93 -0.24 0.83 16 42 H 0.07 0.38 8.05 -51.93 -0.42 -0.04 16 43 H 0.12 1.47 6.48 -52.49 -0.34 1.13 16 44 H 0.13 2.71 7.63 -52.49 -0.40 2.31 16 LS Contribution 356.65 15.07 5.37 5.37 Total: -1.00 -47.64 356.65 -7.54 -55.18 By element: Atomic # 1 Polarization: 21.68 SS G_CDS: -6.70 Total: 14.98 kcal Atomic # 6 Polarization: 12.75 SS G_CDS: -3.03 Total: 9.72 kcal Atomic # 7 Polarization: -6.16 SS G_CDS: -0.51 Total: -6.67 kcal Atomic # 8 Polarization: -75.92 SS G_CDS: -2.67 Total: -78.59 kcal Total LS contribution 5.37 Total: 5.37 kcal Total: -47.64 -7.54 -55.18 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. REAL300009850784.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 27.210 kcal (2) G-P(sol) polarization free energy of solvation -47.644 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -20.434 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.538 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.182 kcal (6) G-S(sol) free energy of system = (1) + (5) -27.973 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.41 seconds