Wall clock time and date at job start Thu Jan 16 2020 23:58:27 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= 0 * 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 C 2 2 O 1.42907 * 1 3 3 C 1.35903 * 116.99873 * 2 1 4 4 C 1.38706 * 120.05649 * 0.02562 * 3 2 1 5 5 C 1.38172 * 119.94497 * 179.97438 * 4 3 2 6 6 C 1.38246 * 120.04993 * 359.72565 * 5 4 3 7 7 C 1.38283 * 120.11486 * 0.54432 * 6 5 4 8 8 C 1.50699 * 119.97567 * 179.72597 * 7 6 5 9 9 H 1.09001 * 109.47201 * 159.72750 * 8 7 6 10 10 N 1.46904 * 109.46744 * 39.72904 * 8 7 6 11 11 H 1.00902 * 109.47084 * 55.00467 * 10 8 7 12 12 H 1.00900 * 109.47432 * 295.00056 * 10 8 7 13 13 C 1.46899 * 109.47188 * 174.99860 * 10 8 7 14 14 C 1.50694 * 109.47565 * 179.97438 * 13 10 8 15 15 C 1.37948 * 120.06500 * 260.00448 * 14 13 10 16 16 C 1.38395 * 120.12493 * 179.97438 * 15 14 13 17 17 C 1.38350 * 120.24067 * 0.02562 * 16 15 14 18 18 C 1.37990 * 120.12409 * 359.97438 * 17 16 15 19 19 C 1.39364 * 119.87658 * 0.02562 * 18 17 16 20 Xx 1.57005 * 120.12011 * 180.02562 * 19 18 17 21 20 O 1.41999 * 120.00010 * 179.97438 * 20 19 18 22 21 O 1.42001 * 119.99899 * 359.97170 * 20 19 18 23 22 C 1.50697 * 109.47525 * 279.73269 * 8 7 6 24 23 O 1.21922 * 119.99890 * 270.00270 * 23 8 7 25 24 O 1.21920 * 120.00296 * 89.99385 * 23 8 7 26 25 C 1.38123 * 120.05605 * 359.45672 * 7 6 5 27 26 H 1.08999 * 109.46980 * 59.99823 * 1 2 3 28 27 H 1.09000 * 109.46870 * 179.97438 * 1 2 3 29 28 H 1.08998 * 109.46698 * 299.99650 * 1 2 3 30 29 H 1.08002 * 120.02583 * 359.97438 * 4 3 2 31 30 H 1.07997 * 119.97075 * 180.02562 * 5 4 3 32 31 H 1.08003 * 119.93954 * 180.30035 * 6 5 4 33 32 H 1.09001 * 109.47218 * 59.99699 * 13 10 8 34 33 H 1.09003 * 109.47078 * 300.00196 * 13 10 8 35 34 H 1.08005 * 119.93809 * 359.95073 * 15 14 13 36 35 H 1.08003 * 119.87694 * 179.72332 * 16 15 14 37 36 H 1.08001 * 119.93153 * 179.97438 * 17 16 15 38 37 H 1.08000 * 120.06149 * 179.97438 * 18 17 16 39 38 H 0.96700 * 114.00363 * 179.97438 * 21 20 19 40 39 H 0.96700 * 113.99797 * 180.02562 * 22 20 19 41 40 H 1.08004 * 120.03269 * 180.29436 * 26 7 6 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 8 1.4291 0.0000 0.0000 3 6 2.0460 1.2109 0.0000 4 6 1.2917 2.3749 0.0005 5 6 1.9214 3.6048 0.0011 6 6 3.3020 3.6757 0.0068 7 6 4.0563 2.5168 0.0006 8 6 5.5611 2.5977 0.0007 9 1 5.9758 1.6528 0.3518 10 7 5.9929 3.6832 0.8914 11 1 5.5976 3.5426 1.8091 12 1 5.6780 4.5674 0.5213 13 6 7.4589 3.6857 0.9851 14 6 7.9021 4.7995 1.8983 15 6 8.3606 5.9874 1.3675 16 6 8.7673 7.0113 2.2051 17 6 8.7172 6.8498 3.5782 18 6 8.2603 5.6658 4.1200 19 6 7.8494 4.6314 3.2813 20 8 6.9095 2.2300 3.0347 21 8 7.2751 3.1138 5.3007 22 6 6.0495 2.8718 -1.3984 23 8 6.3029 1.9444 -2.1482 24 8 6.1911 4.0208 -1.7805 25 6 3.4316 1.2848 0.0001 26 1 -0.3633 0.5139 -0.8900 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 0.2131 2.3199 0.0005 30 1 1.3344 4.5114 0.0019 31 1 3.7923 4.6380 0.0121 32 1 7.8861 3.8375 -0.0062 33 1 7.7991 2.7304 1.3850 34 1 8.4025 6.1184 0.2963 35 1 9.1298 7.9379 1.7851 36 1 9.0363 7.6520 4.2271 37 1 8.2220 5.5407 5.1921 38 1 6.6055 1.4397 3.5017 39 1 6.9410 2.2509 5.5814 40 1 4.0211 0.3799 0.0001 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=0 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 REAL300018351486.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:58:27 Heat of formation + Delta-G solvation = 86.461993 kcal Electronic energy + Delta-G solvation = -27128.348514 eV Core-core repulsion = 23033.957483 eV Total energy + Delta-G solvation = -4094.391032 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 1.50 seconds Orbital eigenvalues (eV) -42.72725 -41.35374 -40.63325 -38.33692 -38.31290 -34.48652 -34.41764 -33.49419 -32.87170 -32.81194 -32.48215 -31.39632 -28.68217 -28.18372 -27.18276 -24.57609 -23.91955 -23.37018 -22.70432 -21.06352 -19.63983 -19.51765 -18.56323 -17.80074 -17.54881 -17.38568 -17.20254 -16.80378 -16.71548 -16.53809 -16.10871 -15.79638 -15.59015 -15.33276 -15.26563 -14.98254 -14.82952 -14.67020 -14.39067 -14.29146 -13.77693 -13.67594 -13.61235 -13.33529 -12.94350 -12.79314 -12.17579 -11.92057 -11.69196 -11.46806 -11.34944 -11.28253 -10.32064 -10.28647 -9.78245 -9.61825 -9.36766 -9.15820 -6.69309 -3.55720 -1.30258 -1.02056 0.02536 0.34099 0.82938 1.41033 1.95399 2.19900 2.34434 2.50831 2.69513 2.78401 2.89695 3.01105 3.05249 3.05929 3.26441 3.33680 3.58742 3.73499 3.83171 3.86104 3.93729 3.98658 3.98983 4.04719 4.11932 4.15295 4.18036 4.19193 4.27778 4.33520 4.42201 4.46534 4.52877 4.54906 4.88366 5.15399 5.28536 5.31618 5.57535 6.10693 6.34371 6.38865 8.35215 8.63306 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.026 3.974 2 O -0.313 6.313 3 C 0.137 3.863 4 C -0.200 4.200 5 C -0.069 4.069 6 C -0.158 4.158 7 C -0.059 4.059 8 C 0.001 3.999 9 H 0.140 0.860 10 N -0.473 5.473 11 H 0.419 0.581 12 H 0.418 0.582 13 C 0.048 3.952 14 C -0.127 4.127 15 C -0.051 4.051 16 C -0.105 4.105 17 C -0.051 4.051 18 C -0.112 4.112 19 C 0.319 3.681 20 O -0.709 6.709 21 O -0.615 6.615 22 C 0.499 3.501 23 O -0.629 6.629 24 O -0.666 6.666 25 C -0.121 4.121 26 H 0.058 0.942 27 H 0.104 0.896 28 H 0.057 0.943 29 H 0.134 0.866 30 H 0.133 0.867 31 H 0.122 0.878 32 H 0.149 0.851 33 H 0.164 0.836 34 H 0.182 0.818 35 H 0.167 0.833 36 H 0.174 0.826 37 H 0.180 0.820 38 H 0.343 0.657 39 H 0.348 0.652 40 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.348 9.784 11.173 14.855 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 C -0.069 4.069 2 O -0.226 6.226 3 C 0.091 3.909 4 C -0.219 4.219 5 C -0.087 4.087 6 C -0.177 4.177 7 C -0.060 4.060 8 C -0.105 4.105 9 H 0.158 0.842 10 N 0.033 4.967 11 H 0.254 0.746 12 H 0.252 0.748 13 C -0.074 4.074 14 C -0.128 4.128 15 C -0.069 4.069 16 C -0.122 4.122 17 C -0.068 4.068 18 C -0.129 4.129 19 C 0.307 3.693 20 O -0.541 6.541 21 O -0.445 6.445 22 C 0.328 3.672 23 O -0.538 6.538 24 O -0.582 6.582 25 C -0.140 4.140 26 H 0.077 0.923 27 H 0.122 0.878 28 H 0.075 0.925 29 H 0.152 0.848 30 H 0.150 0.850 31 H 0.139 0.861 32 H 0.167 0.833 33 H 0.181 0.819 34 H 0.199 0.801 35 H 0.185 0.815 36 H 0.191 0.809 37 H 0.197 0.803 38 H 0.181 0.819 39 H 0.184 0.816 40 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges 1.248 10.638 10.031 14.674 hybrid contribution -1.374 -1.662 1.426 2.585 sum -0.126 8.976 11.456 14.554 Atomic orbital electron populations 1.23137 0.77783 1.04499 1.01512 1.86114 1.21827 1.26407 1.88261 1.18928 0.91999 0.84582 0.95368 1.21378 1.00556 0.92286 1.07666 1.20877 0.93967 0.97442 0.96433 1.20752 0.94548 0.96993 1.05358 1.18990 0.91655 0.93816 1.01535 1.24207 0.95013 0.91298 0.99963 0.84190 1.44037 1.14730 1.19111 1.18851 0.74646 0.74848 1.22497 0.78849 1.02363 1.03676 1.20352 1.06662 0.97117 0.88715 1.21754 0.94558 0.87821 1.02772 1.21909 0.96708 1.00496 0.93088 1.21632 0.95491 0.93851 0.95872 1.21879 0.98044 0.88250 1.04737 1.28987 0.98389 0.57489 0.84463 1.93148 1.90670 1.36275 1.34053 1.93439 1.90191 1.34445 1.26380 1.17843 0.78598 0.87674 0.83045 1.90898 1.58631 1.50137 1.54150 1.90810 1.64645 1.26045 1.76682 1.20158 0.91745 0.97900 1.04233 0.92328 0.87793 0.92452 0.84848 0.84958 0.86059 0.83306 0.81896 0.80138 0.81522 0.80904 0.80319 0.81877 0.81551 0.84265 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 C 0.03 -0.02 9.81 101.05 0.99 0.97 16 2 O -0.31 -0.93 10.50 -19.43 -0.20 -1.14 16 3 C 0.14 0.41 6.69 -39.22 -0.26 0.14 16 4 C -0.20 -0.22 9.04 -39.43 -0.36 -0.57 16 5 C -0.07 -0.02 10.04 -39.60 -0.40 -0.41 16 6 C -0.16 -0.06 9.30 -39.56 -0.37 -0.43 16 7 C -0.06 -0.12 4.83 -104.65 -0.51 -0.62 16 8 C 0.00 0.00 2.52 -70.02 -0.18 -0.17 16 9 H 0.14 0.14 7.95 -51.93 -0.41 -0.27 16 10 N -0.47 2.12 1.12 -110.46 -0.12 2.00 16 11 H 0.42 -2.56 6.97 -39.29 -0.27 -2.84 16 12 H 0.42 -2.49 6.47 -39.29 -0.25 -2.74 16 13 C 0.05 -0.22 4.36 -4.98 -0.02 -0.24 16 14 C -0.13 0.86 5.38 -104.29 -0.56 0.30 16 15 C -0.05 0.44 9.66 -39.63 -0.38 0.06 16 16 C -0.10 1.03 10.04 -39.48 -0.40 0.63 16 17 C -0.05 0.49 10.03 -39.63 -0.40 0.09 16 18 C -0.11 0.79 9.75 -39.25 -0.38 0.41 16 19 C 0.32 -1.63 9.76 -38.72 -0.38 -2.01 16 20 O -0.71 0.69 12.36 -57.73 -0.71 -0.02 16 21 O -0.62 -1.07 17.25 -57.73 -1.00 -2.06 16 22 C 0.50 4.63 6.08 36.00 0.22 4.84 16 23 O -0.63 -9.73 18.00 -20.23 -0.36 -10.09 16 24 O -0.67 -7.01 16.46 -20.23 -0.33 -7.35 16 25 C -0.12 -0.40 9.61 -39.43 -0.38 -0.78 16 26 H 0.06 -0.09 7.66 -51.93 -0.40 -0.48 16 27 H 0.10 -0.24 8.14 -51.93 -0.42 -0.66 16 28 H 0.06 -0.13 7.66 -51.93 -0.40 -0.52 16 29 H 0.13 -0.14 6.30 -52.49 -0.33 -0.47 16 30 H 0.13 -0.29 8.06 -52.49 -0.42 -0.72 16 31 H 0.12 -0.29 6.73 -52.48 -0.35 -0.64 16 32 H 0.15 -0.47 6.59 -51.93 -0.34 -0.82 16 33 H 0.16 -0.50 5.75 -51.93 -0.30 -0.80 16 34 H 0.18 -1.73 8.03 -52.48 -0.42 -2.15 16 35 H 0.17 -1.97 8.06 -52.48 -0.42 -2.39 16 36 H 0.17 -2.07 8.06 -52.49 -0.42 -2.49 16 37 H 0.18 -1.20 7.77 -52.49 -0.41 -1.61 16 38 H 0.34 -0.49 8.90 45.56 0.41 -0.09 16 39 H 0.35 -0.11 8.90 45.56 0.41 0.29 16 40 H 0.14 0.45 8.04 -52.48 -0.42 0.03 16 LS Contribution 338.63 15.07 5.10 5.10 Total: 0.00 -24.14 338.63 -6.58 -30.72 By element: Atomic # 1 Polarization: -14.17 SS G_CDS: -5.19 Total: -19.37 kcal Atomic # 6 Polarization: 5.96 SS G_CDS: -3.76 Total: 2.21 kcal Atomic # 7 Polarization: 2.12 SS G_CDS: -0.12 Total: 2.00 kcal Atomic # 8 Polarization: -18.05 SS G_CDS: -2.61 Total: -20.66 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -24.14 -6.58 -30.72 kcal The number of atoms in the molecule is 40 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. REAL300018351486.mol2 41 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 117.178 kcal (2) G-P(sol) polarization free energy of solvation -24.138 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 93.040 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.578 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -30.716 kcal (6) G-S(sol) free energy of system = (1) + (5) 86.462 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.50 seconds