Wall clock time and date at job start Mon Jan 13 2020 19:00:22 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 1.21283 * 1 3 3 C 1.50703 * 120.00153 * 2 1 4 4 C 1.53003 * 109.47058 * 359.97438 * 3 2 1 5 5 C 1.50704 * 109.46818 * 180.02562 * 4 3 2 6 6 C 1.38069 * 120.13744 * 264.97482 * 5 4 3 7 7 C 1.38401 * 120.05164 * 180.02562 * 6 5 4 8 8 C 1.38360 * 120.38088 * 0.02562 * 7 6 5 9 9 C 1.38050 * 120.05167 * 359.92875 * 8 7 6 10 10 C 1.39082 * 120.14739 * 85.00108 * 5 4 3 11 Xx 1.57022 * 132.97283 * 359.95546 * 10 5 4 12 11 O 1.41997 * 126.48207 * 359.97438 * 11 10 5 13 12 O 1.42107 * 107.04494 * 180.02562 * 11 10 5 14 13 C 1.42667 * 108.78168 * 0.02562 * 13 11 10 15 14 N 1.34773 * 119.99956 * 179.97438 * 2 1 3 16 15 C 1.46378 * 119.64719 * 174.19692 * 15 2 1 17 16 C 1.52722 * 109.76899 * 245.08458 * 16 15 2 18 17 S 1.81743 * 108.84368 * 302.52214 * 17 16 15 19 18 C 1.81732 * 102.30634 * 54.42278 * 18 17 16 20 19 C 1.46381 * 119.64555 * 354.46816 * 15 2 1 21 20 C 1.50702 * 109.46821 * 354.90854 * 20 15 2 22 21 N 1.32101 * 126.53090 * 88.24532 * 21 20 15 23 22 N 1.28941 * 107.63863 * 179.87191 * 22 21 20 24 23 N 1.28780 * 108.89359 * 0.39641 * 23 22 21 25 24 N 1.28944 * 108.89218 * 359.75130 * 24 23 22 26 25 H 1.09005 * 109.46777 * 239.99702 * 3 2 1 27 26 H 1.08998 * 109.47041 * 119.99676 * 3 2 1 28 27 H 1.08988 * 109.47020 * 60.00231 * 4 3 2 29 28 H 1.09004 * 109.47067 * 300.00224 * 4 3 2 30 29 H 1.07995 * 119.97639 * 0.04448 * 6 5 4 31 30 H 1.08001 * 119.80407 * 179.97438 * 7 6 5 32 31 H 1.08003 * 119.96387 * 180.02562 * 8 7 6 33 32 H 0.96699 * 114.01121 * 180.02562 * 12 11 10 34 33 H 1.08995 * 109.50445 * 119.98341 * 14 13 11 35 34 H 1.09005 * 109.49680 * 240.05611 * 14 13 11 36 35 H 1.08991 * 109.46906 * 5.09551 * 16 15 2 37 36 H 1.09006 * 109.46655 * 125.08773 * 16 15 2 38 37 H 1.09000 * 109.65917 * 182.65638 * 17 16 15 39 38 H 1.08997 * 109.58117 * 62.34039 * 17 16 15 40 39 H 1.09004 * 109.58205 * 185.66502 * 19 18 17 41 40 H 1.09010 * 109.69883 * 65.32480 * 19 18 17 42 41 H 1.09005 * 109.47149 * 234.91586 * 20 15 2 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 1.3051 0.0000 4 6 0.9721 2.4681 -0.0006 5 6 1.7258 3.7732 -0.0013 6 6 1.9818 4.4264 1.1879 7 6 2.6736 5.6251 1.1852 8 6 3.1123 6.1771 -0.0053 9 6 2.8627 5.5320 -1.1999 10 6 2.1659 4.3250 -1.1997 11 8 1.4205 2.6833 -3.1701 12 8 2.7017 4.8496 -3.4868 13 6 3.2039 5.8707 -2.6261 14 7 1.8867 -1.1672 0.0005 15 6 3.3448 -1.1615 -0.1281 16 6 3.7503 -1.8306 -1.4397 17 16 3.0800 -3.5197 -1.4687 18 6 1.3101 -3.2393 -1.1662 19 6 1.1521 -2.4273 0.1237 20 6 -0.3079 -2.1367 0.3587 21 7 -1.2328 -1.9568 -0.5672 22 7 -2.3510 -1.7354 0.0353 23 7 -2.1518 -1.7630 1.3074 24 7 -0.9055 -2.0075 1.5296 25 1 2.5931 1.3628 -0.8900 26 1 2.5930 1.3628 0.8900 27 1 0.3452 2.4105 0.8890 28 1 0.3458 2.4101 -0.8909 29 1 1.6422 4.0015 2.1209 30 1 2.8713 6.1329 2.1176 31 1 3.6519 7.1127 0.0005 32 1 1.4568 2.5761 -4.1304 33 1 4.2862 5.9392 -2.7357 34 1 2.7501 6.8257 -2.8913 35 1 3.7061 -0.1332 -0.1209 36 1 3.7852 -1.7072 0.7064 37 1 4.8372 -1.8677 -1.5118 38 1 3.3477 -1.2634 -2.2789 39 1 0.8014 -4.1975 -1.0593 40 1 0.8776 -2.6872 -2.0007 41 1 1.5485 -2.9984 0.9633 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019783852.mol2 42 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 19:00:22 Heat of formation + Delta-G solvation = 190.357082 kcal Electronic energy + Delta-G solvation = -30829.475705 eV Core-core repulsion = 26494.993490 eV Total energy + Delta-G solvation = -4334.482215 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 347.119 amu Computer time = 4.09 seconds Orbital eigenvalues (eV) -40.90811 -40.38836 -39.44777 -36.25350 -35.48382 -34.17158 -32.58963 -32.24777 -31.06621 -30.43331 -30.17041 -29.49407 -28.23662 -25.90448 -25.28626 -23.61980 -22.85560 -22.09017 -21.12636 -20.28754 -19.94758 -18.38626 -17.15970 -16.62446 -16.45867 -16.12890 -15.61712 -15.20681 -15.14646 -15.01133 -14.64631 -14.31206 -14.17098 -14.05800 -13.85499 -13.68095 -13.53279 -13.39214 -13.16900 -13.04824 -12.76358 -12.52258 -12.10397 -12.04250 -11.72588 -11.64422 -11.42574 -11.11741 -10.87350 -10.69512 -9.98471 -9.91385 -9.79908 -9.69182 -9.46868 -9.19525 -8.91123 -8.54863 -8.45888 -8.00011 -7.89599 -7.51500 -6.93533 -5.67752 -2.07337 0.25723 0.33220 1.88871 2.64728 2.69764 3.15063 3.16081 3.70280 3.80941 4.07685 4.25040 4.34481 4.56085 4.75090 4.79380 4.85340 4.93913 4.96250 5.01207 5.03854 5.12153 5.16722 5.29443 5.30178 5.32869 5.39651 5.43471 5.47745 5.52211 5.54953 5.56660 5.70584 5.77402 5.78034 5.93606 5.96631 6.12170 6.37100 6.37682 6.88938 7.21260 7.73001 7.76996 8.41086 8.42675 8.75702 8.99953 11.72669 Molecular weight = 347.12amu Principal moments of inertia in cm(-1) A = 0.011694 B = 0.003786 C = 0.003329 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2393.898345 B = 7393.957132 C = 8408.474834 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.468 6.468 2 C 0.504 3.496 3 C -0.131 4.131 4 C -0.070 4.070 5 C -0.073 4.073 6 C -0.085 4.085 7 C -0.097 4.097 8 C -0.107 4.107 9 C -0.079 4.079 10 C 0.260 3.740 11 O -0.523 6.523 12 O -0.477 6.477 13 C 0.094 3.906 14 N -0.618 5.618 15 C 0.111 3.889 16 C -0.101 4.101 17 S -0.273 6.273 18 C -0.072 4.072 19 C 0.266 3.734 20 C 0.083 3.917 21 N -0.367 5.367 22 N -0.195 5.195 23 N -0.202 5.202 24 N -0.391 5.391 25 H 0.093 0.907 26 H 0.090 0.910 27 H 0.095 0.905 28 H 0.101 0.899 29 H 0.164 0.836 30 H 0.152 0.848 31 H 0.160 0.840 32 H 0.355 0.645 33 H 0.065 0.935 34 H 0.066 0.934 35 H 0.091 0.909 36 H 0.082 0.918 37 H 0.112 0.888 38 H 0.086 0.914 39 H 0.112 0.888 40 H 0.097 0.903 41 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.990 15.072 1.875 24.316 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 -0.336 6.336 2 C 0.290 3.710 3 C -0.171 4.171 4 C -0.107 4.107 5 C -0.073 4.073 6 C -0.102 4.102 7 C -0.115 4.115 8 C -0.125 4.125 9 C -0.080 4.080 10 C 0.245 3.755 11 O -0.357 6.357 12 O -0.417 6.417 13 C 0.013 3.987 14 N -0.355 5.355 15 C -0.015 4.015 16 C -0.251 4.251 17 S -0.046 6.046 18 C -0.221 4.221 19 C 0.158 3.842 20 C -0.200 4.200 21 N -0.233 5.233 22 N -0.186 5.186 23 N -0.193 5.193 24 N -0.257 5.257 25 H 0.111 0.889 26 H 0.109 0.891 27 H 0.113 0.887 28 H 0.119 0.881 29 H 0.181 0.819 30 H 0.170 0.830 31 H 0.177 0.823 32 H 0.192 0.808 33 H 0.083 0.917 34 H 0.083 0.917 35 H 0.109 0.891 36 H 0.100 0.900 37 H 0.131 0.869 38 H 0.105 0.895 39 H 0.130 0.870 40 H 0.116 0.884 41 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 17.692 14.261 2.364 22.847 hybrid contribution 0.369 0.753 -1.143 1.417 sum 18.061 15.015 1.221 23.519 Atomic orbital electron populations 1.90978 1.12934 1.85337 1.44360 1.20403 0.88516 0.84720 0.77386 1.21682 0.98884 0.92649 1.03891 1.20476 0.96772 0.86733 1.06730 1.20732 0.99207 1.00093 0.87300 1.21283 0.99120 0.94952 0.94873 1.21498 0.95894 0.95050 0.99014 1.21068 1.01286 1.00993 0.89146 1.23369 0.96376 0.89729 0.98491 1.30597 1.01089 0.85457 0.58367 1.93516 1.78424 1.37833 1.25909 1.94975 1.78422 1.38150 1.30105 1.20522 0.98569 0.94938 0.84719 1.47968 1.06005 1.06416 1.75136 1.21603 0.81187 1.02023 0.96643 1.23732 1.03983 0.95989 1.01362 1.86620 1.09841 1.12749 1.95353 1.23814 0.91763 1.04697 1.01875 1.18789 0.87166 0.82958 0.95265 1.24134 0.95288 1.11097 0.89451 1.74449 0.97090 1.20586 1.31182 1.77806 1.19212 1.20696 1.00934 1.77805 1.08917 1.21146 1.11466 1.74480 1.02254 1.22724 1.26242 0.88907 0.89137 0.88650 0.88099 0.81889 0.83042 0.82307 0.80793 0.91716 0.91701 0.89098 0.89966 0.86930 0.89534 0.87024 0.88420 0.89374 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -0.47 -12.33 11.49 5.55 0.06 -12.26 16 2 C 0.50 10.12 7.54 -10.99 -0.08 10.04 16 3 C -0.13 -1.86 4.00 -27.88 -0.11 -1.97 16 4 C -0.07 -1.01 4.62 -27.88 -0.13 -1.14 16 5 C -0.07 -0.79 5.16 -104.37 -0.54 -1.32 16 6 C -0.08 -0.59 9.69 -39.58 -0.38 -0.97 16 7 C -0.10 -0.46 10.04 -39.48 -0.40 -0.85 16 8 C -0.11 -0.58 10.04 -39.61 -0.40 -0.98 16 9 C -0.08 -0.74 6.31 -104.37 -0.66 -1.40 16 10 C 0.26 3.21 9.97 -38.85 -0.39 2.83 16 11 O -0.52 -9.66 17.75 -56.57 -1.00 -10.67 16 12 O -0.48 -8.13 15.05 -56.57 -0.85 -8.99 16 13 C 0.09 1.06 7.74 35.91 0.28 1.34 16 14 N -0.62 -11.24 2.80 -167.64 -0.47 -11.71 16 15 C 0.11 1.39 6.10 -4.25 -0.03 1.37 16 16 C -0.10 -1.25 6.65 37.01 0.25 -1.00 16 17 S -0.27 -4.19 22.29 -107.50 -2.40 -6.58 16 18 C -0.07 -1.38 5.72 37.28 0.21 -1.17 16 19 C 0.27 5.69 3.26 -69.02 -0.23 5.47 16 20 C 0.08 2.32 4.41 -156.73 -0.69 1.63 16 21 N -0.37 -11.36 10.60 32.43 0.34 -11.01 16 22 N -0.19 -6.47 13.40 60.35 0.81 -5.66 16 23 N -0.20 -6.67 13.47 60.35 0.81 -5.86 16 24 N -0.39 -12.07 12.16 32.43 0.39 -11.68 16 25 H 0.09 1.26 7.62 -51.93 -0.40 0.86 16 26 H 0.09 0.99 7.91 -51.93 -0.41 0.58 16 27 H 0.10 1.43 8.01 -51.94 -0.42 1.01 16 28 H 0.10 1.85 7.30 -51.93 -0.38 1.48 16 29 H 0.16 0.85 8.06 -52.49 -0.42 0.42 16 30 H 0.15 0.23 8.06 -52.49 -0.42 -0.19 16 31 H 0.16 0.36 8.06 -52.48 -0.42 -0.06 16 32 H 0.36 5.53 9.30 45.56 0.42 5.95 16 33 H 0.07 0.61 8.14 -51.93 -0.42 0.19 16 34 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 35 H 0.09 0.90 5.73 -51.93 -0.30 0.60 16 36 H 0.08 0.93 8.14 -51.93 -0.42 0.51 16 37 H 0.11 1.05 8.14 -51.93 -0.42 0.63 16 38 H 0.09 1.16 8.14 -51.93 -0.42 0.73 16 39 H 0.11 2.17 8.14 -51.93 -0.42 1.74 16 40 H 0.10 2.10 7.99 -51.92 -0.41 1.69 16 41 H 0.09 1.82 8.14 -51.93 -0.42 1.40 16 LS Contribution 355.28 15.07 5.35 5.35 Total: -1.00 -43.11 355.28 -6.35 -49.46 By element: Atomic # 1 Polarization: 23.86 SS G_CDS: -6.12 Total: 17.74 kcal Atomic # 6 Polarization: 15.16 SS G_CDS: -3.29 Total: 11.87 kcal Atomic # 7 Polarization: -47.81 SS G_CDS: 1.89 Total: -45.92 kcal Atomic # 8 Polarization: -30.13 SS G_CDS: -1.79 Total: -31.92 kcal Atomic # 16 Polarization: -4.19 SS G_CDS: -2.40 Total: -6.58 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -43.11 -6.35 -49.46 kcal The number of atoms in the molecule is 41 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. REAL300019783852.mol2 42 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 239.813 kcal (2) G-P(sol) polarization free energy of solvation -43.105 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.708 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.351 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.456 kcal (6) G-S(sol) free energy of system = (1) + (5) 190.357 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.09 seconds