Wall clock time and date at job start Mon Jan 13 2020 21:05:56 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 1.21540 * 1 3 3 N 1.34765 * 120.00267 * 2 1 4 4 C 1.39744 * 120.00060 * 5.28522 * 3 2 1 5 5 C 1.38984 * 119.95849 * 33.45351 * 4 3 2 6 6 C 1.37878 * 120.04629 * 180.02562 * 5 4 3 7 7 C 1.39354 * 119.95402 * 0.02562 * 6 5 4 8 8 C 1.48436 * 120.04158 * 179.97438 * 7 6 5 9 9 N 1.32869 * 126.66554 * 359.96669 * 8 7 6 10 10 N 1.28927 * 107.55513 * 180.02562 * 9 8 7 11 11 N 1.28735 * 109.10724 * 359.97438 * 10 9 8 12 12 N 1.28929 * 109.11777 * 359.97438 * 11 10 9 13 13 C 1.39355 * 119.91373 * 0.27891 * 7 6 5 14 14 C 1.37870 * 119.95453 * 359.44166 * 13 7 6 15 15 C 1.48054 * 119.99666 * 179.97438 * 2 1 3 16 16 C 1.39525 * 119.96516 * 179.72563 * 15 2 1 17 17 C 1.37976 * 119.90665 * 179.74212 * 16 15 2 18 18 C 1.39060 * 119.90983 * 0.51855 * 17 16 15 19 Xx 1.57076 * 132.77305 * 179.73632 * 18 17 16 20 19 O 1.41999 * 126.47680 * 0.05158 * 19 18 17 21 20 O 1.42086 * 107.05234 * 180.02562 * 19 18 17 22 21 C 1.42652 * 108.79856 * 359.97438 * 21 19 18 23 22 C 1.39484 * 120.34724 * 359.75211 * 18 17 16 24 23 C 1.37850 * 119.80185 * 359.97438 * 23 18 17 25 24 H 0.97001 * 120.00045 * 185.29026 * 3 2 1 26 25 H 1.08000 * 119.97788 * 0.02562 * 5 4 3 27 26 H 1.07995 * 120.02021 * 180.02562 * 6 5 4 28 27 H 1.07998 * 120.02244 * 179.69850 * 13 7 6 29 28 H 1.08004 * 119.98102 * 180.27579 * 14 13 7 30 29 H 1.07998 * 120.05110 * 0.02562 * 16 15 2 31 30 H 1.08008 * 120.04488 * 180.24699 * 17 16 15 32 31 H 0.96696 * 114.00336 * 179.97438 * 20 19 18 33 32 H 1.08994 * 109.50408 * 240.01626 * 22 21 19 34 33 H 1.09002 * 109.49809 * 119.98573 * 22 21 19 35 34 H 1.08000 * 120.01270 * 179.97438 * 24 23 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 1.1671 0.0000 4 6 1.1951 2.3748 0.1115 5 6 0.0350 2.4406 0.8741 6 6 -0.6516 3.6311 0.9849 7 6 -0.1820 4.7687 0.3311 8 6 -0.9200 6.0512 0.4486 9 7 -2.0362 6.2641 1.1373 10 7 -2.3563 7.5037 0.9854 11 7 -1.4845 8.0746 0.2296 12 7 -0.5923 7.2095 -0.1138 13 6 0.9778 4.6991 -0.4382 14 6 1.6648 3.5082 -0.5418 15 6 1.9556 -1.2822 0.0006 16 6 3.3508 -1.2815 -0.0052 17 6 4.0394 -2.4771 0.0007 18 6 3.3410 -3.6796 0.0015 19 8 5.1416 -5.6527 0.0031 20 8 2.6261 -5.9782 0.0023 21 6 1.4879 -5.1183 0.0024 22 6 1.9462 -3.6843 0.0016 23 6 1.2569 -2.4905 0.0014 24 1 2.8562 1.1688 -0.0775 25 1 -0.3288 1.5587 1.3803 26 1 -1.5528 3.6820 1.5779 27 1 1.3407 5.5784 -0.9495 28 1 2.5662 3.4548 -1.1343 29 1 3.8911 -0.3464 -0.0097 30 1 5.1195 -2.4791 0.0003 31 1 5.2192 -6.6166 0.0037 32 1 0.8881 -5.3086 0.8924 33 1 0.8880 -5.3087 -0.8875 34 1 0.1769 -2.4902 0.0010 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300020005013.mol2 35 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 21:05:56 Heat of formation + Delta-G solvation = 198.861642 kcal Electronic energy + Delta-G solvation = -24636.588157 eV Core-core repulsion = 20579.020677 eV Total energy + Delta-G solvation = -4057.567481 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.100 amu Computer time = 4.69 seconds Orbital eigenvalues (eV) -41.35477 -41.11977 -39.83837 -38.17182 -35.69013 -35.09666 -32.59981 -32.18219 -31.96477 -30.96671 -30.64910 -30.40356 -27.93156 -26.21230 -24.71704 -22.93081 -22.70609 -22.49307 -20.74171 -20.18877 -19.79494 -18.69482 -17.53845 -16.36470 -16.01202 -15.82217 -15.73193 -15.65256 -15.26930 -15.07980 -14.68183 -14.37508 -14.22381 -14.16521 -13.89260 -13.72121 -13.43645 -13.02160 -12.55796 -12.48944 -12.19323 -11.64637 -11.09344 -11.04255 -10.65193 -10.50878 -10.37684 -10.25826 -10.11950 -9.63269 -9.32470 -9.07517 -8.69738 -8.59958 -8.52058 -8.49907 -7.14855 -6.10645 -2.50252 -0.45069 0.00700 1.35911 1.77122 1.98031 2.45410 2.80279 3.40512 3.45027 3.71607 3.83219 3.85705 3.94610 4.32591 4.41127 4.74552 4.79465 4.81729 4.97110 5.03040 5.07704 5.13205 5.17364 5.24582 5.26572 5.35728 5.57398 5.71367 5.87398 5.91602 6.30787 6.42064 6.46315 6.65738 6.83171 6.86253 7.05304 7.26330 7.51070 7.64979 7.82538 7.89053 8.42099 11.19014 Molecular weight = 309.10amu Principal moments of inertia in cm(-1) A = 0.043772 B = 0.002382 C = 0.002281 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 639.518113 B =11752.731118 C =12270.300439 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.499 6.499 2 C 0.555 3.445 3 N -0.657 5.657 4 C 0.111 3.889 5 C -0.114 4.114 6 C -0.086 4.086 7 C 0.043 3.957 8 C 0.078 3.922 9 N -0.369 5.369 10 N -0.190 5.190 11 N -0.190 5.190 12 N -0.371 5.371 13 C -0.087 4.087 14 C -0.137 4.137 15 C -0.110 4.110 16 C -0.052 4.052 17 C -0.124 4.124 18 C 0.272 3.728 19 O -0.562 6.562 20 O -0.436 6.436 21 C 0.087 3.913 22 C -0.080 4.080 23 C -0.038 4.038 24 H 0.407 0.593 25 H 0.131 0.869 26 H 0.134 0.866 27 H 0.135 0.865 28 H 0.123 0.877 29 H 0.166 0.834 30 H 0.174 0.826 31 H 0.355 0.645 32 H 0.078 0.922 33 H 0.078 0.922 34 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.785 -22.750 -1.708 26.655 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 -0.374 6.374 2 C 0.341 3.659 3 N -0.302 5.302 4 C 0.018 3.982 5 C -0.134 4.134 6 C -0.107 4.107 7 C 0.039 3.961 8 C -0.200 4.200 9 N -0.235 5.235 10 N -0.181 5.181 11 N -0.181 5.181 12 N -0.236 5.236 13 C -0.108 4.108 14 C -0.158 4.158 15 C -0.113 4.113 16 C -0.070 4.070 17 C -0.142 4.142 18 C 0.256 3.744 19 O -0.395 6.395 20 O -0.376 6.376 21 C 0.005 3.995 22 C -0.081 4.081 23 C -0.057 4.057 24 H 0.243 0.757 25 H 0.149 0.851 26 H 0.152 0.848 27 H 0.152 0.848 28 H 0.141 0.859 29 H 0.184 0.816 30 H 0.191 0.809 31 H 0.191 0.809 32 H 0.095 0.905 33 H 0.095 0.905 34 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges 12.406 -21.247 -1.600 24.656 hybrid contribution 1.323 -1.759 -0.144 2.206 sum 13.729 -23.006 -1.745 26.848 Atomic orbital electron populations 1.90882 1.12743 1.86750 1.47002 1.17961 0.87359 0.82990 0.77583 1.43174 1.10456 1.04383 1.72148 1.17538 0.95881 0.84451 1.00351 1.20903 0.95232 0.98312 0.98950 1.21108 0.99880 0.90784 0.98948 1.17708 0.92967 0.89816 0.95586 1.23738 0.97282 0.94371 1.04584 1.74864 1.13711 1.11557 1.23357 1.77943 1.23302 0.99939 1.16918 1.77933 1.00928 1.25398 1.13877 1.74850 1.24786 0.99039 1.24940 1.21003 0.94216 0.97356 0.98203 1.20658 1.01700 0.92203 1.01189 1.20208 0.93517 0.94393 1.03176 1.21326 0.92448 0.95689 0.97553 1.21555 1.04702 0.86186 1.01768 1.31068 0.80263 0.60361 1.02715 1.93488 1.20653 1.25364 1.99987 1.94948 1.18406 1.26898 1.97311 1.20712 0.92677 0.84253 1.01831 1.23166 0.86739 0.97771 1.00426 1.21163 1.02414 0.87453 0.94634 0.75682 0.85131 0.84826 0.84751 0.85882 0.81641 0.80851 0.80859 0.90462 0.90451 0.80550 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -0.50 -6.67 14.02 5.33 0.07 -6.60 16 2 C 0.55 5.18 7.51 -12.24 -0.09 5.09 16 3 N -0.66 -5.69 5.28 -10.64 -0.06 -5.75 16 4 C 0.11 1.47 6.28 -83.69 -0.53 0.95 16 5 C -0.11 -1.81 8.64 -39.44 -0.34 -2.15 16 6 C -0.09 -1.66 9.69 -39.30 -0.38 -2.05 16 7 C 0.04 0.95 5.88 -104.86 -0.62 0.33 16 8 C 0.08 2.15 7.93 -156.42 -1.24 0.91 16 9 N -0.37 -10.99 12.15 32.14 0.39 -10.60 16 10 N -0.19 -5.94 13.45 60.35 0.81 -5.13 16 11 N -0.19 -5.93 13.45 60.35 0.81 -5.12 16 12 N -0.37 -10.92 12.15 32.14 0.39 -10.53 16 13 C -0.09 -1.57 9.69 -39.30 -0.38 -1.95 16 14 C -0.14 -1.87 9.95 -39.43 -0.39 -2.26 16 15 C -0.11 -0.65 5.88 -104.89 -0.62 -1.26 16 16 C -0.05 -0.16 9.53 -39.20 -0.37 -0.54 16 17 C -0.12 -0.51 10.08 -39.37 -0.40 -0.91 16 18 C 0.27 2.03 10.27 -38.81 -0.40 1.64 16 19 O -0.56 -7.19 18.54 -56.58 -1.05 -8.24 16 20 O -0.44 -5.66 15.05 -56.58 -0.85 -6.52 16 21 C 0.09 0.72 7.74 35.93 0.28 1.00 16 22 C -0.08 -0.54 6.30 -104.38 -0.66 -1.20 16 23 C -0.04 -0.23 9.58 -39.23 -0.38 -0.60 16 24 H 0.41 1.78 6.85 -40.82 -0.28 1.50 16 25 H 0.13 1.97 6.41 -52.49 -0.34 1.63 16 26 H 0.13 2.66 7.88 -52.49 -0.41 2.24 16 27 H 0.13 2.46 7.88 -52.49 -0.41 2.05 16 28 H 0.12 1.21 8.06 -52.48 -0.42 0.79 16 29 H 0.17 -0.03 6.40 -52.49 -0.34 -0.37 16 30 H 0.17 0.38 8.06 -52.48 -0.42 -0.04 16 31 H 0.35 3.50 9.30 45.56 0.42 3.92 16 32 H 0.08 0.53 8.14 -51.93 -0.42 0.11 16 33 H 0.08 0.53 8.14 -51.93 -0.42 0.11 16 34 H 0.18 0.96 7.64 -52.49 -0.40 0.56 16 LS Contribution 313.77 15.07 4.73 4.73 Total: -1.00 -39.56 313.77 -4.71 -44.26 By element: Atomic # 1 Polarization: 15.94 SS G_CDS: -3.45 Total: 12.50 kcal Atomic # 6 Polarization: 3.50 SS G_CDS: -6.51 Total: -3.01 kcal Atomic # 7 Polarization: -39.47 SS G_CDS: 2.35 Total: -37.13 kcal Atomic # 8 Polarization: -19.53 SS G_CDS: -1.83 Total: -21.35 kcal Total LS contribution 4.73 Total: 4.73 kcal Total: -39.56 -4.71 -44.26 kcal The number of atoms in the molecule is 34 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. REAL300020005013.mol2 35 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 243.123 kcal (2) G-P(sol) polarization free energy of solvation -39.557 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.567 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.705 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.262 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.862 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.69 seconds