Wall clock time and date at job start Fri Jan 17 2020 00:07:01 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 O 2 2 C 1.22469 * 1 3 3 O 1.22478 * 120.00166 * 2 1 4 4 C 1.46160 * 119.99969 * 180.02562 * 2 1 3 5 5 C 1.36965 * 126.19182 * 359.97438 * 4 2 1 6 6 N 1.30809 * 113.90727 * 179.73192 * 5 4 2 7 7 C 1.29451 * 117.49207 * 0.51515 * 6 5 4 8 8 C 1.50700 * 124.70212 * 179.76537 * 7 6 5 9 9 C 1.53001 * 109.47117 * 89.69717 * 8 7 6 10 10 N 1.46902 * 109.46901 * 180.02562 * 9 8 7 11 11 H 1.00901 * 109.47186 * 300.00654 * 10 9 8 12 12 H 1.00902 * 109.46701 * 60.00665 * 10 9 8 13 13 C 1.46901 * 109.46784 * 180.02562 * 10 9 8 14 14 C 1.50701 * 109.46921 * 180.02562 * 13 10 9 15 15 C 1.38351 * 119.93630 * 269.72691 * 14 13 10 16 16 C 1.38389 * 120.23999 * 179.76622 * 15 14 13 17 17 C 1.37951 * 120.12631 * 0.50935 * 16 15 14 18 18 C 1.39413 * 119.87178 * 359.74656 * 17 16 15 19 Xx 1.57006 * 120.11727 * 179.97438 * 18 17 16 20 19 O 1.41999 * 119.99982 * 180.02562 * 19 18 17 21 20 O 1.42000 * 120.00212 * 0.02562 * 19 18 17 22 21 C 1.37990 * 119.94108 * 90.00324 * 14 13 10 23 22 S 1.70932 * 110.60531 * 359.50418 * 7 6 5 24 23 H 1.08006 * 123.04255 * 0.02750 * 5 4 2 25 24 H 1.09001 * 109.46429 * 329.70161 * 8 7 6 26 25 H 1.08992 * 109.47479 * 209.70413 * 8 7 6 27 26 H 1.09001 * 109.46652 * 60.00585 * 9 8 7 28 27 H 1.08992 * 109.47514 * 300.00674 * 9 8 7 29 28 H 1.09002 * 109.47401 * 300.00318 * 13 10 9 30 29 H 1.09001 * 109.46874 * 60.00306 * 13 10 9 31 30 H 1.07999 * 119.88230 * 359.97438 * 15 14 13 32 31 H 1.08006 * 119.93845 * 180.23335 * 16 15 14 33 32 H 1.07993 * 120.06522 * 179.76697 * 17 16 15 34 33 H 0.96699 * 114.00363 * 179.97438 * 20 19 18 35 34 H 0.96693 * 113.99917 * 180.02562 * 21 19 18 36 35 H 1.08000 * 120.06170 * 359.95328 * 22 14 13 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 1.2247 0.0000 0.0000 3 8 1.8371 1.0607 0.0000 4 6 1.9555 -1.2658 -0.0006 5 6 1.4026 -2.5189 -0.0006 6 7 2.2827 -3.4866 -0.0068 7 6 3.5343 -3.1562 -0.0016 8 6 4.6801 -4.1350 -0.0022 9 6 5.0673 -4.4660 -1.4450 10 7 6.1838 -5.4207 -1.4455 11 1 6.9749 -5.0133 -0.9699 12 1 5.9040 -6.2656 -0.9701 13 6 6.5559 -5.7380 -2.8308 14 6 7.7009 -6.7179 -2.8314 15 6 9.0050 -6.2559 -2.8366 16 6 10.0612 -7.1500 -2.8324 17 6 9.8187 -8.5081 -2.8334 18 6 8.5066 -8.9791 -2.8335 19 8 6.8865 -11.0006 -2.8359 20 8 9.3058 -11.4433 -2.8364 21 6 7.4467 -8.0741 -2.8325 22 16 3.7075 -1.4556 -0.0012 23 1 0.3365 -2.6922 -0.0007 24 1 4.3783 -5.0478 0.5115 25 1 5.5345 -3.6946 0.5114 26 1 5.3690 -3.5532 -1.9587 27 1 4.2128 -4.9065 -1.9586 28 1 5.7014 -6.1780 -3.3449 29 1 6.8582 -4.8251 -3.3440 30 1 9.1995 -5.1935 -2.8407 31 1 11.0773 -6.7840 -2.8327 32 1 10.6437 -9.2050 -2.8339 33 1 6.8128 -11.9647 -2.8374 34 1 9.0332 -12.3710 -2.8379 35 1 6.4283 -8.4337 -2.8321 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300018422149.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:07:01 Heat of formation + Delta-G solvation = 153.759503 kcal Electronic energy + Delta-G solvation = -21422.511235 eV Core-core repulsion = 17673.446970 eV Total energy + Delta-G solvation = -3749.064265 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.094 amu Computer time = 2.67 seconds Orbital eigenvalues (eV) -43.38621 -41.34894 -40.25495 -37.98821 -35.75500 -33.79079 -33.66782 -33.44259 -33.14890 -33.04248 -30.13738 -28.77637 -26.98168 -25.11996 -24.80143 -23.77917 -22.08755 -21.73998 -19.90280 -19.44647 -18.87664 -18.70842 -18.28063 -17.93867 -16.99370 -16.28379 -16.23206 -16.18207 -15.97921 -15.64736 -15.51949 -15.46312 -15.19337 -14.86553 -14.76437 -14.56572 -14.47757 -13.97119 -13.90404 -13.64167 -13.47990 -11.98557 -11.92863 -11.84755 -11.72428 -11.68000 -10.61717 -10.49656 -9.96720 -9.42265 -8.91454 -8.75683 -8.71019 -6.81732 -3.72416 -1.85727 -1.50702 -0.64605 -0.18071 0.63516 0.83838 1.02588 1.21120 1.28940 1.45253 1.76576 2.00849 2.06638 2.10991 2.28534 2.44133 2.48672 2.52493 2.59828 2.67789 2.76600 2.92374 3.06134 3.25276 3.41762 3.43837 3.68736 3.72894 3.82077 3.94293 4.36895 4.70058 4.94679 5.19804 5.72099 5.92956 6.11989 6.94051 9.17440 9.54230 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.654 6.654 2 C 0.541 3.459 3 O -0.668 6.668 4 C -0.205 4.205 5 C 0.036 3.964 6 N -0.452 5.452 7 C -0.063 4.063 8 C -0.049 4.049 9 C -0.008 4.008 10 N -0.510 5.510 11 H 0.429 0.571 12 H 0.431 0.569 13 C 0.048 3.952 14 C -0.126 4.126 15 C -0.085 4.085 16 C -0.070 4.070 17 C -0.078 4.078 18 C 0.297 3.703 19 O -0.647 6.647 20 O -0.630 6.630 21 C -0.089 4.089 22 S 0.181 5.819 23 H 0.186 0.814 24 H 0.108 0.892 25 H 0.102 0.898 26 H 0.139 0.861 27 H 0.142 0.858 28 H 0.150 0.850 29 H 0.155 0.845 30 H 0.164 0.836 31 H 0.175 0.825 32 H 0.179 0.821 33 H 0.346 0.654 34 H 0.347 0.653 35 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 27.000 -19.872 -7.532 34.360 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 -0.569 6.569 2 C 0.373 3.627 3 O -0.583 6.583 4 C -0.330 4.330 5 C -0.118 4.118 6 N -0.168 5.168 7 C -0.336 4.336 8 C -0.090 4.090 9 C -0.131 4.131 10 N 0.001 4.999 11 H 0.261 0.739 12 H 0.263 0.737 13 C -0.073 4.073 14 C -0.127 4.127 15 C -0.103 4.103 16 C -0.088 4.088 17 C -0.096 4.096 18 C 0.284 3.716 19 O -0.476 6.476 20 O -0.459 6.459 21 C -0.107 4.107 22 S 0.434 5.566 23 H 0.203 0.797 24 H 0.127 0.873 25 H 0.120 0.880 26 H 0.157 0.843 27 H 0.160 0.840 28 H 0.168 0.832 29 H 0.172 0.828 30 H 0.182 0.818 31 H 0.193 0.807 32 H 0.196 0.804 33 H 0.183 0.817 34 H 0.184 0.816 35 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 27.614 -17.850 -7.805 33.794 hybrid contribution -1.102 -2.910 0.296 3.125 sum 26.512 -20.759 -7.509 34.499 Atomic orbital electron populations 1.90893 1.15806 1.89074 1.61103 1.15787 0.85980 0.83082 0.77876 1.90876 1.73592 1.32339 1.61533 1.30036 0.94233 1.05508 1.03180 1.22441 1.00550 0.85515 1.03244 1.65826 1.00029 1.37734 1.13169 1.26034 0.95209 0.97640 1.14753 1.20260 0.96274 1.00159 0.92312 1.24190 0.89736 0.95401 1.03737 1.44382 1.18966 1.19777 1.16806 0.73879 0.73658 1.22580 1.00334 1.03167 0.81261 1.19297 0.94614 0.89514 1.09283 1.21722 0.90816 1.02512 0.95225 1.21451 1.01889 0.87713 0.97757 1.22020 0.96465 0.95511 0.95608 1.28654 0.90948 0.49440 1.02567 1.93393 1.29872 1.24363 1.99984 1.93431 1.28005 1.24501 1.99982 1.21442 1.02779 0.88274 0.98220 1.83832 1.08355 0.99580 1.64807 0.79707 0.87327 0.87974 0.84299 0.84042 0.83247 0.82750 0.81843 0.80726 0.80389 0.81728 0.81635 0.80590 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 59. 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 -0.65 -15.75 17.77 -20.69 -0.37 -16.12 16 2 C 0.54 11.17 8.02 33.91 0.27 11.44 16 3 O -0.67 -15.69 17.87 -20.70 -0.37 -16.06 16 4 C -0.21 -2.48 6.51 -36.87 -0.24 -2.72 16 5 C 0.04 0.31 11.17 -18.45 -0.21 0.10 16 6 N -0.45 -1.42 10.50 -11.22 -0.12 -1.54 16 7 C -0.06 0.12 6.63 -13.28 -0.09 0.03 16 8 C -0.05 0.61 6.02 -27.88 -0.17 0.44 16 9 C -0.01 0.14 5.35 -3.82 -0.02 0.12 16 10 N -0.51 12.59 1.74 -115.06 -0.20 12.39 16 11 H 0.43 -11.69 8.66 -39.29 -0.34 -12.03 16 12 H 0.43 -11.15 8.67 -39.29 -0.34 -11.50 16 13 C 0.05 -1.12 5.50 -4.97 -0.03 -1.15 16 14 C -0.13 2.43 5.35 -104.67 -0.56 1.87 16 15 C -0.08 1.58 9.70 -39.48 -0.38 1.19 16 16 C -0.07 1.10 10.03 -39.63 -0.40 0.70 16 17 C -0.08 0.90 9.75 -39.25 -0.38 0.52 16 18 C 0.30 -2.75 9.80 -38.73 -0.38 -3.13 16 19 O -0.65 0.05 17.25 -57.73 -1.00 -0.94 16 20 O -0.63 -0.40 17.25 -57.73 -1.00 -1.40 16 21 C -0.09 1.28 9.40 -39.25 -0.37 0.91 16 22 S 0.18 0.65 23.00 -107.50 -2.47 -1.82 16 23 H 0.19 1.72 8.06 -52.48 -0.42 1.29 16 24 H 0.11 -1.46 8.14 -51.93 -0.42 -1.88 16 25 H 0.10 -1.53 8.14 -51.93 -0.42 -1.95 16 26 H 0.14 -2.66 8.14 -51.93 -0.42 -3.09 16 27 H 0.14 -2.53 8.14 -51.93 -0.42 -2.95 16 28 H 0.15 -3.47 8.08 -51.93 -0.42 -3.89 16 29 H 0.15 -3.82 8.08 -51.93 -0.42 -4.24 16 30 H 0.16 -3.54 8.06 -52.49 -0.42 -3.96 16 31 H 0.18 -2.97 8.06 -52.48 -0.42 -3.40 16 32 H 0.18 -1.81 7.77 -52.49 -0.41 -2.22 16 33 H 0.35 -0.57 8.90 45.56 0.41 -0.17 16 34 H 0.35 -0.49 8.90 45.56 0.41 -0.08 16 35 H 0.18 -2.55 7.77 -52.49 -0.41 -2.95 16 LS Contribution 332.17 15.07 5.01 5.01 Total: 0.00 -55.20 332.17 -7.95 -63.15 By element: Atomic # 1 Polarization: -48.52 SS G_CDS: -4.49 Total: -53.01 kcal Atomic # 6 Polarization: 13.29 SS G_CDS: -2.95 Total: 10.34 kcal Atomic # 7 Polarization: 11.17 SS G_CDS: -0.32 Total: 10.85 kcal Atomic # 8 Polarization: -31.79 SS G_CDS: -2.73 Total: -34.52 kcal Atomic # 16 Polarization: 0.65 SS G_CDS: -2.47 Total: -1.82 kcal Total LS contribution 5.01 Total: 5.01 kcal Total: -55.20 -7.95 -63.15 kcal The number of atoms in the molecule is 35 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. REAL300018422149.mol2 36 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 216.911 kcal (2) G-P(sol) polarization free energy of solvation -55.204 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.707 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.948 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.152 kcal (6) G-S(sol) free energy of system = (1) + (5) 153.760 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.67 seconds