Wall clock time and date at job start Thu Jan 16 2020 20:23:57 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 1.21597 * 1 3 3 N 1.34773 * 120.00050 * 2 1 4 4 C 1.46499 * 119.99682 * 0.27127 * 3 2 1 5 5 H 1.08999 * 115.52880 * 350.47325 * 4 3 2 6 6 C 1.52939 * 117.45367 * 204.99926 * 4 3 2 7 7 H 1.09007 * 119.50506 * 5.64838 * 6 4 3 8 8 C 1.54577 * 118.19955 * 160.76938 * 6 4 3 9 9 C 1.54947 * 102.85757 * 85.43169 * 8 6 4 10 10 N 1.48121 * 103.25595 * 322.56775 * 9 8 6 11 11 C 1.34778 * 127.04064 * 219.23191 * 10 9 8 12 12 O 1.21522 * 120.00202 * 354.49640 * 11 10 9 13 13 C 1.48096 * 119.99782 * 174.50008 * 11 10 9 14 14 C 1.39550 * 119.96605 * 6.91753 * 13 11 10 15 15 C 1.37944 * 119.91311 * 180.02562 * 14 13 11 16 16 C 1.39097 * 119.90597 * 359.97438 * 15 14 13 17 17 C 1.39437 * 120.34506 * 0.02562 * 16 15 14 18 18 C 1.37906 * 119.80028 * 359.72613 * 17 16 15 19 19 C 1.50541 * 107.92611 * 180.02562 * 17 16 15 20 20 O 1.42653 * 109.35210 * 0.02562 * 19 17 16 21 Xx 1.42090 * 108.78307 * 359.97438 * 20 19 17 22 21 O 1.42006 * 126.46875 * 179.97438 * 21 20 19 23 22 C 1.47525 * 105.91209 * 39.23115 * 10 9 8 24 23 H 1.09000 * 117.67475 * 115.40153 * 23 10 9 25 24 C 1.47519 * 119.99781 * 180.26855 * 2 1 3 26 25 N 1.31168 * 122.57957 * 179.75351 * 25 2 1 27 26 S 1.56195 * 108.93850 * 179.97438 * 26 25 2 28 27 N 1.69340 * 97.39883 * 359.97438 * 27 26 25 29 28 C 1.30928 * 106.29599 * 359.75414 * 28 27 26 30 29 O 1.35797 * 123.73746 * 180.19975 * 29 28 27 31 30 H 0.96998 * 119.99719 * 180.27132 * 3 2 1 32 31 H 1.08999 * 110.73266 * 203.76633 * 8 6 4 33 32 H 1.08994 * 110.73718 * 326.90540 * 8 6 4 34 33 H 1.08993 * 110.66136 * 81.01198 * 9 8 6 35 34 H 1.09002 * 110.65662 * 204.12860 * 9 8 6 36 35 H 1.07996 * 120.04552 * 359.97438 * 14 13 11 37 36 H 1.07996 * 120.04794 * 180.02562 * 15 14 13 38 37 H 1.07998 * 120.01446 * 180.29403 * 18 17 16 39 38 H 1.09004 * 109.50133 * 119.98492 * 19 17 16 40 39 H 1.08994 * 109.50415 * 240.01454 * 19 17 16 41 40 H 0.96696 * 114.00283 * 0.02562 * 22 21 20 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 1.2160 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1573 2.4358 0.0060 5 1 0.0817 2.3580 -0.1526 6 6 1.8676 3.6629 -0.5675 7 1 2.8421 3.5462 -1.0417 8 6 1.0057 4.8742 -0.9911 9 6 0.8406 5.6601 0.3340 10 7 0.7040 4.5898 1.3488 11 6 -0.1189 4.5834 2.4162 12 8 -0.7796 5.5686 2.6801 13 6 -0.2179 3.3757 3.2676 14 6 0.6434 2.2989 3.0527 15 6 0.5498 1.1743 3.8460 16 6 -0.4024 1.1169 4.8583 17 6 -1.2648 2.1908 5.0760 18 6 -1.1688 3.3177 4.2868 19 6 -2.1686 1.8336 6.2256 20 8 -1.8386 0.5289 6.6987 21 8 -0.1450 -1.2510 6.0678 22 6 1.6531 3.5325 0.9519 23 1 2.4846 3.3203 1.6239 24 6 1.9535 -1.2776 -0.0060 25 7 3.2639 -1.3366 -0.0110 26 16 3.7037 -2.8354 -0.0158 27 7 2.1538 -3.5175 -0.0107 28 6 1.3114 -2.5154 0.0002 29 8 -0.0383 -2.6648 0.0112 30 1 2.8598 1.1671 -0.0040 31 1 1.5266 5.4771 -1.7350 32 1 0.0385 4.5456 -1.3713 33 1 1.7229 6.2683 0.5329 34 1 -0.0561 6.2791 0.3047 35 1 1.3816 2.3457 2.2659 36 1 1.2156 0.3399 3.6819 37 1 -1.8318 4.1533 4.4555 38 1 -2.0363 2.5565 7.0307 39 1 -3.2059 1.8482 5.8912 40 1 -0.5142 -1.7887 6.7817 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300034187636.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 20:23:57 Heat of formation + Delta-G solvation = 132.136384 kcal Electronic energy + Delta-G solvation = -33899.825667 eV Core-core repulsion = 29045.503297 eV Total energy + Delta-G solvation = -4854.322370 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.091 amu Computer time = 6.67 seconds Orbital eigenvalues (eV) -41.50927 -39.98327 -39.46438 -38.48330 -37.62858 -34.90805 -34.67394 -33.09862 -32.29944 -31.70651 -31.52949 -31.35711 -30.37727 -29.92892 -26.02478 -25.56632 -25.12768 -23.10580 -22.68503 -21.88329 -21.09330 -20.86490 -20.05148 -19.24902 -18.04901 -17.53623 -17.40937 -16.57231 -16.27328 -15.82035 -15.41706 -15.28155 -15.10379 -14.96305 -14.67126 -14.42873 -14.23720 -14.06654 -13.95743 -13.76669 -13.51622 -13.23446 -13.17937 -13.07458 -12.97653 -12.74569 -12.53264 -11.94614 -11.80641 -11.61476 -11.22353 -10.79843 -10.77736 -10.70029 -10.22760 -10.10514 -9.78495 -9.76948 -9.68178 -9.51053 -9.39714 -8.87938 -8.86355 -8.69030 -8.57168 -7.98504 -6.54311 -5.51710 -1.74245 0.14330 0.63599 1.13733 2.15404 2.26992 2.31560 2.82494 2.86878 3.04546 3.18793 3.27390 3.82509 4.03455 4.10424 4.11130 4.21447 4.25910 4.31046 4.47782 4.51672 4.66996 4.77011 4.83557 4.95902 5.14130 5.23844 5.28287 5.33466 5.37859 5.45730 5.53799 5.57604 5.60499 5.63899 5.66951 5.72527 5.81672 5.84111 5.97794 6.25366 6.39756 6.76755 6.98342 7.50378 7.63885 7.71884 8.03119 8.48246 8.88024 Molecular weight = 374.09amu Principal moments of inertia in cm(-1) A = 0.006856 B = 0.004408 C = 0.002908 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 4083.248803 B = 6351.180313 C = 9626.488728 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.485 6.485 2 C 0.607 3.393 3 N -0.702 5.702 4 C 0.114 3.886 5 H 0.144 0.856 6 C -0.156 4.156 7 H 0.134 0.866 8 C -0.106 4.106 9 C 0.111 3.889 10 N -0.588 5.588 11 C 0.590 3.410 12 O -0.525 6.525 13 C -0.124 4.124 14 C -0.069 4.069 15 C -0.123 4.123 16 C 0.283 3.717 17 C -0.093 4.093 18 C -0.045 4.045 19 C 0.100 3.900 20 O -0.486 6.486 21 O -0.592 6.592 22 C 0.012 3.988 23 H 0.140 0.860 24 C -0.038 4.038 25 N -0.505 5.505 26 S 0.460 5.540 27 N -0.579 5.579 28 C 0.377 3.623 29 O -0.603 6.603 30 H 0.410 0.590 31 H 0.094 0.906 32 H 0.083 0.917 33 H 0.080 0.920 34 H 0.092 0.908 35 H 0.181 0.819 36 H 0.167 0.833 37 H 0.168 0.832 38 H 0.062 0.938 39 H 0.064 0.936 40 H 0.344 0.656 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.343 18.647 -2.531 20.584 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 -0.355 6.355 2 C 0.390 3.610 3 N -0.355 5.355 4 C 0.005 3.995 5 H 0.162 0.838 6 C -0.176 4.176 7 H 0.152 0.848 8 C -0.145 4.145 9 C -0.010 4.010 10 N -0.321 5.321 11 C 0.379 3.621 12 O -0.402 6.402 13 C -0.127 4.127 14 C -0.086 4.086 15 C -0.141 4.141 16 C 0.267 3.733 17 C -0.094 4.094 18 C -0.064 4.064 19 C 0.018 3.982 20 O -0.424 6.424 21 O -0.421 6.421 22 C -0.094 4.094 23 H 0.157 0.843 24 C -0.227 4.227 25 N -0.352 5.352 26 S 0.496 5.504 27 N -0.457 5.457 28 C 0.159 3.841 29 O -0.510 6.510 30 H 0.246 0.754 31 H 0.113 0.887 32 H 0.102 0.898 33 H 0.099 0.901 34 H 0.111 0.889 35 H 0.198 0.802 36 H 0.184 0.816 37 H 0.186 0.814 38 H 0.079 0.921 39 H 0.082 0.918 40 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges 8.345 18.450 -2.595 20.415 hybrid contribution -0.864 -0.098 0.691 1.111 sum 7.481 18.352 -1.904 19.909 Atomic orbital electron populations 1.90875 1.12440 1.85989 1.46177 1.17015 0.86497 0.81322 0.76209 1.45259 1.10271 1.03220 1.76779 1.22180 0.98654 0.79970 0.98698 0.83840 1.24223 1.02797 0.96914 0.93677 0.84797 1.22441 1.00693 0.94370 0.96959 1.22681 1.03085 0.89969 0.85283 1.48108 1.39159 1.18842 1.25988 1.17611 0.78475 0.86722 0.79255 1.90802 1.44394 1.34651 1.70384 1.19942 0.98895 0.95507 0.98348 1.22405 0.99714 0.88981 0.97496 1.21641 0.99705 1.00196 0.92539 1.31075 0.95810 0.63581 0.82870 1.23501 0.95962 0.90168 0.99754 1.21028 0.97257 0.96407 0.91681 1.20437 0.94860 0.91940 0.90962 1.94986 1.61611 1.25404 1.60389 1.93547 1.57873 1.35381 1.55290 1.23467 0.96318 0.95983 0.93646 0.84333 1.22867 0.88132 0.98021 1.13662 1.72113 1.17048 1.28280 1.17780 1.81636 1.20108 0.89457 1.59183 1.77569 0.98640 1.26200 1.43315 1.20864 0.93461 0.84533 0.85198 1.93986 1.02717 1.91114 1.63230 0.75410 0.88712 0.89843 0.90132 0.88950 0.80227 0.81577 0.81422 0.92096 0.91843 0.82107 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 78. 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 -0.49 -11.66 15.29 -13.01 -0.20 -11.86 16 2 C 0.61 12.12 7.81 -12.48 -0.10 12.02 16 3 N -0.70 -9.29 5.43 -54.85 -0.30 -9.58 16 4 C 0.11 1.23 5.20 -67.93 -0.35 0.87 16 5 H 0.14 1.91 7.40 -51.93 -0.38 1.52 16 6 C -0.16 -1.06 6.98 -89.30 -0.62 -1.69 16 7 H 0.13 0.68 8.14 -51.93 -0.42 0.26 16 8 C -0.11 -0.61 6.86 -24.87 -0.17 -0.78 16 9 C 0.11 0.77 7.07 -2.12 -0.01 0.75 16 10 N -0.59 -5.58 3.24 -163.92 -0.53 -6.11 16 11 C 0.59 7.14 7.86 -12.21 -0.10 7.04 16 12 O -0.53 -7.53 16.60 5.35 0.09 -7.44 16 13 C -0.12 -1.53 5.88 -104.89 -0.62 -2.14 16 14 C -0.07 -0.85 8.86 -39.20 -0.35 -1.20 16 15 C -0.12 -1.82 10.08 -39.37 -0.40 -2.22 16 16 C 0.28 4.83 10.27 -38.82 -0.40 4.44 16 17 C -0.09 -1.35 6.30 -104.37 -0.66 -2.01 16 18 C -0.04 -0.55 9.58 -39.23 -0.38 -0.93 16 19 C 0.10 1.57 7.74 35.93 0.28 1.85 16 20 O -0.49 -10.43 15.05 -56.57 -0.85 -11.28 16 21 O -0.59 -13.67 18.54 -56.57 -1.05 -14.72 16 22 C 0.01 0.10 4.15 -66.81 -0.28 -0.17 16 23 H 0.14 0.92 7.22 -51.93 -0.37 0.54 16 24 C -0.04 -0.85 6.69 -83.92 -0.56 -1.41 16 25 N -0.51 -9.47 10.83 24.02 0.26 -9.21 16 26 S 0.46 8.57 24.20 -107.50 -2.60 5.97 16 27 N -0.58 -14.73 12.18 28.50 0.35 -14.38 16 28 C 0.38 10.44 8.19 -17.49 -0.14 10.29 16 29 O -0.60 -19.93 17.64 -37.39 -0.66 -20.59 16 30 H 0.41 4.48 8.31 -40.82 -0.34 4.15 16 31 H 0.09 0.34 8.14 -51.93 -0.42 -0.08 16 32 H 0.08 0.56 8.14 -51.93 -0.42 0.14 16 33 H 0.08 0.44 8.14 -51.93 -0.42 0.02 16 34 H 0.09 0.69 7.90 -51.93 -0.41 0.28 16 35 H 0.18 1.93 2.63 -53.46 -0.14 1.79 16 36 H 0.17 2.49 8.06 -52.49 -0.42 2.07 16 37 H 0.17 1.74 7.65 -52.49 -0.40 1.34 16 38 H 0.06 0.82 8.14 -51.93 -0.42 0.40 16 39 H 0.06 0.91 8.14 -51.93 -0.42 0.49 16 40 H 0.34 6.75 9.30 45.56 0.42 7.17 16 LS Contribution 365.81 15.07 5.51 5.51 Total: -1.00 -39.48 365.81 -9.42 -48.90 By element: Atomic # 1 Polarization: 24.66 SS G_CDS: -4.59 Total: 20.07 kcal Atomic # 6 Polarization: 29.58 SS G_CDS: -4.85 Total: 24.73 kcal Atomic # 7 Polarization: -39.07 SS G_CDS: -0.22 Total: -39.29 kcal Atomic # 8 Polarization: -63.23 SS G_CDS: -2.67 Total: -65.90 kcal Atomic # 16 Polarization: 8.57 SS G_CDS: -2.60 Total: 5.97 kcal Total LS contribution 5.51 Total: 5.51 kcal Total: -39.48 -9.42 -48.90 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. REAL300034187636.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 181.039 kcal (2) G-P(sol) polarization free energy of solvation -39.483 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 141.556 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.419 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.902 kcal (6) G-S(sol) free energy of system = (1) + (5) 132.136 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.67 seconds