Wall clock time and date at job start Mon Jan 13 2020 18:48:44 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 1.21280 * 1 3 3 C 1.50695 * 120.00372 * 2 1 4 4 C 1.52992 * 109.47036 * 359.97438 * 3 2 1 5 5 O 1.42662 * 109.50507 * 294.22309 * 4 3 2 6 Xx 1.42022 * 108.84443 * 240.00328 * 5 4 3 7 6 O 1.41994 * 126.48934 * 179.97438 * 6 5 4 8 7 C 1.57026 * 107.03062 * 0.03355 * 6 5 4 9 8 C 1.39047 * 132.97493 * 179.97438 * 8 6 5 10 9 C 1.38110 * 119.70796 * 180.02562 * 9 8 6 11 10 C 1.38348 * 120.05848 * 359.97438 * 10 9 8 12 11 C 1.38414 * 120.38286 * 0.02562 * 11 10 9 13 12 C 1.37933 * 120.07302 * 359.97438 * 12 11 10 14 13 N 1.34782 * 119.99447 * 179.97438 * 2 1 3 15 14 C 1.46505 * 120.00189 * 359.97438 * 14 2 1 16 15 C 1.50697 * 109.46896 * 179.97438 * 15 14 2 17 16 N 1.28811 * 124.76000 * 90.00538 * 16 15 14 18 17 C 1.32494 * 117.12036 * 180.02562 * 17 16 15 19 18 C 1.48452 * 122.95476 * 179.73073 * 18 17 16 20 19 N 1.32863 * 126.66235 * 179.71052 * 19 18 17 21 20 N 1.28936 * 107.54728 * 179.83469 * 20 19 18 22 21 N 1.28739 * 109.11077 * 0.43940 * 21 20 19 23 22 N 1.28926 * 109.10917 * 359.72304 * 22 21 20 24 23 C 1.34766 * 114.09485 * 359.97438 * 18 17 16 25 24 S 1.70917 * 124.76578 * 270.02465 * 16 15 14 26 25 H 1.09001 * 109.46915 * 119.99779 * 3 2 1 27 26 H 1.08999 * 109.47213 * 239.99610 * 3 2 1 28 27 H 1.08995 * 109.50487 * 54.30046 * 4 3 2 29 28 H 0.96708 * 114.00429 * 0.06287 * 7 6 5 30 29 H 1.07999 * 120.14980 * 0.04505 * 9 8 6 31 30 H 1.08000 * 119.97031 * 180.02562 * 10 9 8 32 31 H 1.08000 * 119.81000 * 180.02562 * 11 10 9 33 32 H 1.07991 * 119.96643 * 180.02562 * 12 11 10 34 33 H 0.96997 * 119.99757 * 180.02562 * 14 2 1 35 34 H 1.09001 * 109.46659 * 60.00212 * 15 14 2 36 35 H 1.08994 * 109.47022 * 300.00231 * 15 14 2 37 36 H 1.08002 * 126.05884 * 179.97438 * 24 18 17 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 0.9722 2.4679 -0.0006 5 8 0.2438 2.4712 -1.2273 6 8 -0.0665 4.1004 -3.1459 7 6 1.4440 4.5428 -0.9881 8 6 2.0101 5.8058 -1.1211 9 6 2.8459 6.2887 -0.1333 10 6 3.1170 5.5178 0.9831 11 6 2.5550 4.2601 1.1186 12 6 1.7188 3.7674 0.1385 13 7 1.8866 -1.1673 0.0005 14 6 1.1540 -2.4360 0.0017 15 6 2.1332 -3.5815 0.0014 16 7 2.6112 -4.1393 1.0595 17 6 3.4648 -5.1371 0.8832 18 6 4.0978 -5.8671 2.0102 19 7 4.9557 -6.8775 1.9190 20 7 5.2720 -7.2285 3.1186 21 7 4.6389 -6.4837 3.9564 22 7 3.9120 -5.6406 3.3062 23 6 3.7119 -5.4279 -0.4094 24 16 2.7659 -4.3225 -1.4028 25 1 2.5930 1.3627 0.8900 26 1 2.5931 1.3627 -0.8899 27 1 0.2797 2.3552 0.8335 28 1 -0.6453 3.4403 -3.5514 29 1 1.7970 6.4067 -1.9928 30 1 3.2876 7.2692 -0.2320 31 1 3.7708 5.8995 1.7533 32 1 2.7709 3.6642 1.9930 33 1 2.8566 -1.1674 0.0009 34 1 0.5270 -2.4943 -0.8881 35 1 0.5277 -2.4931 0.8919 36 1 4.3733 -6.2008 -0.7719 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=-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 REAL300020207966.mol2 37 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 18:48:44 Heat of formation + Delta-G solvation = 215.535800 kcal Electronic energy + Delta-G solvation = -27038.657505 eV Core-core repulsion = 22694.464168 eV Total energy + Delta-G solvation = -4344.193337 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 344.083 amu Computer time = 4.99 seconds Orbital eigenvalues (eV) -41.17295 -40.52164 -39.77427 -39.11303 -36.14124 -34.91658 -32.28207 -32.07843 -31.63945 -31.15505 -30.76388 -30.31796 -28.79999 -27.19803 -24.87665 -23.80916 -23.01132 -21.57841 -20.98906 -20.60760 -20.34120 -19.23039 -17.91028 -17.43292 -16.70108 -16.50942 -16.20099 -15.67915 -15.55387 -15.15165 -14.81924 -14.74294 -14.56982 -14.44638 -14.04767 -13.81274 -13.66335 -13.44326 -13.33873 -13.14083 -12.95056 -12.42312 -12.25879 -12.07141 -11.79610 -11.39921 -10.70360 -10.35729 -10.33684 -10.12037 -10.07267 -9.63011 -9.36627 -9.20820 -9.17949 -9.12610 -9.09697 -9.01253 -8.52111 -8.51075 -7.43377 -5.83605 -2.25355 0.07280 0.14300 0.88230 1.57004 1.95076 2.52792 2.59232 2.74625 3.22634 3.55436 3.67162 3.94725 4.08679 4.12940 4.15540 4.39209 4.46012 4.56369 4.64518 4.76330 4.82228 4.88283 5.01073 5.10935 5.16376 5.28840 5.36003 5.40044 5.54448 5.58266 5.61933 5.67982 5.84158 6.13040 6.23385 6.34064 7.12474 7.15251 7.36394 7.77190 7.79559 8.13087 8.14678 8.39797 11.17114 Molecular weight = 344.08amu Principal moments of inertia in cm(-1) A = 0.015956 B = 0.002185 C = 0.002019 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1754.366667 B =12812.416366 C =13866.704922 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.528 6.528 2 C 0.521 3.479 3 C -0.159 4.159 4 C 0.130 3.870 5 O -0.377 6.377 6 O -0.588 6.588 7 C 0.242 3.758 8 C -0.123 4.123 9 C -0.081 4.081 10 C -0.104 4.104 11 C -0.092 4.092 12 C -0.076 4.076 13 N -0.725 5.725 14 C 0.207 3.793 15 C 0.011 3.989 16 N -0.422 5.422 17 C 0.193 3.807 18 C 0.106 3.894 19 N -0.366 5.366 20 N -0.187 5.187 21 N -0.190 5.190 22 N -0.348 5.348 23 C -0.228 4.228 24 S 0.111 5.889 25 H 0.102 0.898 26 H 0.102 0.898 27 H 0.104 0.896 28 H 0.351 0.649 29 H 0.164 0.836 30 H 0.160 0.840 31 H 0.152 0.848 32 H 0.162 0.838 33 H 0.403 0.597 34 H 0.090 0.910 35 H 0.098 0.902 36 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.222 29.188 -9.999 30.933 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 -0.403 6.403 2 C 0.307 3.693 3 C -0.199 4.199 4 C 0.066 3.934 5 O -0.316 6.316 6 O -0.420 6.420 7 C 0.226 3.774 8 C -0.141 4.141 9 C -0.099 4.099 10 C -0.122 4.122 11 C -0.110 4.110 12 C -0.077 4.077 13 N -0.379 5.379 14 C 0.080 3.920 15 C -0.269 4.269 16 N -0.137 5.137 17 C 0.060 3.940 18 C -0.174 4.174 19 N -0.233 5.233 20 N -0.178 5.178 21 N -0.182 5.182 22 N -0.213 5.213 23 C -0.371 4.371 24 S 0.363 5.637 25 H 0.120 0.880 26 H 0.120 0.880 27 H 0.121 0.879 28 H 0.187 0.813 29 H 0.181 0.819 30 H 0.178 0.822 31 H 0.170 0.830 32 H 0.180 0.820 33 H 0.238 0.762 34 H 0.108 0.892 35 H 0.116 0.884 36 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges -2.673 29.369 -9.552 30.999 hybrid contribution -0.053 -0.845 -0.572 1.022 sum -2.726 28.524 -10.125 30.390 Atomic orbital electron populations 1.90749 1.13709 1.87395 1.48479 1.20340 0.88205 0.84850 0.75907 1.22291 0.99633 0.92788 1.05211 1.20086 0.92417 0.86894 0.94028 1.95013 1.61760 1.45802 1.29017 1.93480 1.71007 1.37093 1.40389 1.31029 0.82761 0.90518 0.73098 1.21680 0.96794 0.93502 1.02139 1.21249 0.96500 1.00887 0.91270 1.21524 0.99008 0.93368 0.98305 1.21187 0.94996 0.96517 0.98262 1.22990 0.98203 0.95783 0.90678 1.45990 1.10622 1.05006 1.76254 1.19639 0.90428 0.77533 1.04383 1.26668 1.05087 1.03777 0.91345 1.66069 1.08932 1.08001 1.30710 1.17265 0.94278 0.92411 0.90039 1.22683 1.04034 1.00050 0.90619 1.74878 1.15643 1.13323 1.19431 1.77960 1.22604 1.23435 0.93787 1.77996 1.08763 1.04634 1.26758 1.75016 1.21448 1.22176 1.02690 1.27013 1.08197 1.06833 0.95015 1.83658 1.39163 1.28258 1.12632 0.88018 0.87962 0.87915 0.81315 0.81859 0.82224 0.83040 0.82048 0.76226 0.89220 0.88394 0.79854 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 67. 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 -0.53 -8.98 15.44 -8.05 -0.12 -9.11 16 2 C 0.52 6.79 7.71 -10.99 -0.08 6.70 16 3 C -0.16 -1.46 5.39 -27.89 -0.15 -1.61 16 4 C 0.13 1.37 3.12 -27.98 -0.09 1.28 16 5 O -0.38 -5.75 13.97 -63.28 -0.88 -6.64 16 6 O -0.59 -8.85 18.54 -56.58 -1.05 -9.90 16 7 C 0.24 2.00 10.27 -38.81 -0.40 1.60 16 8 C -0.12 -0.55 10.09 -39.33 -0.40 -0.95 16 9 C -0.08 -0.13 10.04 -39.59 -0.40 -0.53 16 10 C -0.10 -0.16 10.04 -39.48 -0.40 -0.56 16 11 C -0.09 -0.30 10.04 -39.63 -0.40 -0.70 16 12 C -0.08 -0.52 5.56 -104.35 -0.58 -1.10 16 13 N -0.72 -8.94 5.55 -61.47 -0.34 -9.28 16 14 C 0.21 2.90 6.25 -5.19 -0.03 2.86 16 15 C 0.01 0.18 6.73 -13.55 -0.09 0.09 16 16 N -0.42 -8.98 10.55 -8.41 -0.09 -9.06 16 17 C 0.19 4.51 6.72 -84.60 -0.57 3.94 16 18 C 0.11 3.06 8.14 -156.42 -1.27 1.79 16 19 N -0.37 -10.94 12.37 32.14 0.40 -10.54 16 20 N -0.19 -5.88 13.46 60.35 0.81 -5.06 16 21 N -0.19 -6.06 13.45 60.35 0.81 -5.24 16 22 N -0.35 -10.81 12.46 32.14 0.40 -10.41 16 23 C -0.23 -4.33 11.12 29.50 0.33 -4.00 16 24 S 0.11 1.60 23.16 -107.50 -2.49 -0.89 16 25 H 0.10 0.61 8.14 -51.93 -0.42 0.18 16 26 H 0.10 0.85 8.14 -51.93 -0.42 0.42 16 27 H 0.10 1.13 7.93 -51.93 -0.41 0.71 16 28 H 0.35 4.47 9.30 45.56 0.42 4.90 16 29 H 0.16 0.54 8.06 -52.49 -0.42 0.12 16 30 H 0.16 -0.22 8.06 -52.49 -0.42 -0.64 16 31 H 0.15 -0.16 8.06 -52.49 -0.42 -0.58 16 32 H 0.16 0.21 8.06 -52.49 -0.42 -0.22 16 33 H 0.40 4.31 8.46 -40.82 -0.35 3.96 16 34 H 0.09 1.15 8.14 -51.93 -0.42 0.72 16 35 H 0.10 1.48 8.14 -51.93 -0.42 1.06 16 36 H 0.18 3.30 8.06 -52.49 -0.42 2.87 16 LS Contribution 348.73 15.07 5.26 5.26 Total: -1.00 -42.60 348.73 -5.97 -48.56 By element: Atomic # 1 Polarization: 17.66 SS G_CDS: -4.14 Total: 13.52 kcal Atomic # 6 Polarization: 13.35 SS G_CDS: -4.53 Total: 8.82 kcal Atomic # 7 Polarization: -51.61 SS G_CDS: 1.99 Total: -49.61 kcal Atomic # 8 Polarization: -23.59 SS G_CDS: -2.06 Total: -25.64 kcal Atomic # 16 Polarization: 1.60 SS G_CDS: -2.49 Total: -0.89 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -42.60 -5.97 -48.56 kcal The number of atoms in the molecule is 36 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. REAL300020207966.mol2 37 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 264.099 kcal (2) G-P(sol) polarization free energy of solvation -42.596 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 221.503 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.967 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.563 kcal (6) G-S(sol) free energy of system = (1) + (5) 215.536 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.99 seconds