Wall clock time and date at job start Mon Jan 13 2020 22:54:22 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21928 * 1 3 3 O 1.21922 * 119.99810 * 2 1 4 4 C 1.50701 * 119.99669 * 179.97438 * 2 1 3 5 5 C 1.50694 * 109.23872 * 0.02562 * 4 2 1 6 6 O 1.21282 * 120.00360 * 104.65036 * 5 4 2 7 7 N 1.34778 * 120.00146 * 284.64830 * 5 4 2 8 8 C 1.46496 * 120.00239 * 180.02562 * 7 5 4 9 9 H 1.09000 * 115.55268 * 9.32874 * 8 7 5 10 10 C 1.52999 * 117.51736 * 223.63007 * 8 7 5 11 11 C 1.52998 * 60.00110 * 252.52035 * 10 8 7 12 12 H 1.08997 * 117.52165 * 107.48079 * 11 10 8 13 Xx 1.57001 * 117.49597 * 252.51115 * 11 10 8 14 13 O 1.41999 * 119.99978 * 218.61948 * 13 11 10 15 14 O 1.42002 * 120.00040 * 38.34860 * 13 11 10 16 15 C 1.52593 * 109.24051 * 119.44381 * 4 2 1 17 16 C 1.52970 * 110.02426 * 190.29496 * 16 4 2 18 17 S 1.81675 * 108.96899 * 296.31802 * 17 16 4 19 18 O 1.42101 * 108.66069 * 299.96822 * 18 17 16 20 19 O 1.42095 * 108.66024 * 168.63124 * 18 17 16 21 20 C 1.81669 * 101.30879 * 54.29927 * 18 17 16 22 21 C 1.52580 * 109.24437 * 240.55670 * 4 2 1 23 22 H 0.97000 * 119.99444 * 0.02562 * 7 5 4 24 23 H 1.09003 * 117.50071 * 145.02984 * 10 8 7 25 24 H 1.09007 * 117.49890 * 0.02562 * 10 8 7 26 25 H 0.96702 * 114.00295 * 180.02562 * 14 13 11 27 26 H 0.96701 * 113.99929 * 179.97438 * 15 13 11 28 27 H 1.09008 * 109.37945 * 310.40141 * 16 4 2 29 28 H 1.08997 * 109.38814 * 70.08176 * 16 4 2 30 29 H 1.08996 * 109.55740 * 176.47015 * 17 16 4 31 30 H 1.09005 * 109.63963 * 56.21016 * 17 16 4 32 31 H 1.09004 * 109.54563 * 185.84669 * 21 18 17 33 32 H 1.08992 * 109.55078 * 65.55656 * 21 18 17 34 33 H 1.09008 * 109.38785 * 289.91538 * 22 4 2 35 34 H 1.09001 * 109.38437 * 49.59429 * 22 4 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 0.9888 -2.4465 0.0005 6 8 0.7943 -3.0795 -1.0156 7 7 0.3247 -2.7640 1.1295 8 6 -0.6314 -3.8739 1.1296 9 1 -0.6351 -4.4913 0.2313 10 6 -1.9676 -3.6558 1.8423 11 6 -0.9084 -4.5676 2.4648 12 1 -0.3792 -4.1982 3.3432 13 8 -0.8183 -6.9175 3.5513 14 8 -1.7813 -6.7093 1.2978 15 6 2.8375 -1.3871 -1.2540 16 6 3.4097 -2.7978 -1.4045 17 16 4.5090 -3.1421 0.0003 18 8 5.5605 -2.1861 -0.0002 19 8 4.8264 -4.5271 0.0005 20 6 3.4104 -2.7972 1.4054 21 6 2.8374 -1.3861 1.2551 22 1 0.4800 -2.2574 1.9421 23 1 -2.8503 -4.1298 1.4129 24 1 -2.1357 -2.6861 2.3110 25 1 -1.0213 -7.8565 3.4410 26 1 -1.9052 -7.6654 1.3727 27 1 2.2307 -1.1488 -2.1277 28 1 3.6554 -0.6708 -1.1772 29 1 3.9740 -2.8653 -2.3345 30 1 2.5965 -3.5235 -1.4177 31 1 3.9753 -2.8644 2.3352 32 1 2.5964 -3.5218 1.4183 33 1 3.6554 -0.6698 1.1776 34 1 2.2309 -1.1470 2.1286 There are 54 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 54 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=WATER REAL300009850880.mol2 35 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 22:54:22 Heat of formation + Delta-G solvation = -147.550423 kcal Electronic energy + Delta-G solvation = -25256.639904 eV Core-core repulsion = 21130.449495 eV Total energy + Delta-G solvation = -4126.190408 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.089 amu Computer time = 2.65 seconds Orbital eigenvalues (eV) -42.28870 -39.83116 -38.75341 -38.21168 -37.18501 -36.81387 -35.06297 -34.42279 -32.84677 -32.60346 -32.26773 -29.63950 -25.01239 -24.75237 -23.32121 -22.87883 -22.21735 -20.40137 -20.01176 -18.40399 -18.20638 -17.60477 -17.45313 -17.26537 -16.64657 -16.06569 -16.01581 -15.68608 -15.33006 -15.09095 -14.92972 -14.88420 -14.81511 -14.28461 -14.14349 -13.95455 -13.62363 -13.32776 -13.25314 -13.16132 -13.05346 -12.83744 -12.71270 -12.40278 -11.93347 -11.14694 -11.02924 -10.99162 -10.91105 -10.56679 -10.40376 -10.29864 -9.89546 -9.66910 -6.34823 -2.37121 -1.03021 1.11193 1.38602 1.59110 1.95475 2.31572 2.55284 2.65732 2.74596 2.83432 3.32264 3.33739 3.42296 3.52780 3.64780 3.76554 3.91570 4.05678 4.10029 4.25485 4.36556 4.41432 4.43857 4.54656 4.66205 4.80896 4.88678 4.98734 5.05180 5.98124 6.61107 6.77467 6.79133 7.88740 8.19447 Molecular weight = 293.09amu Principal moments of inertia in cm(-1) A = 0.014609 B = 0.007328 C = 0.005601 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1916.182206 B = 3819.870646 C = 4997.476001 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.708 6.708 2 C 0.507 3.493 3 O -0.707 6.707 4 C -0.161 4.161 5 C 0.557 3.443 6 O -0.545 6.545 7 N -0.682 5.682 8 C 0.076 3.924 9 H 0.163 0.837 10 C -0.130 4.130 11 C 0.318 3.682 12 H 0.247 0.753 13 O -0.768 6.768 14 O -0.757 6.757 15 C -0.073 4.073 16 C -0.611 4.611 17 S 2.423 3.577 18 O -0.963 6.963 19 O -0.973 6.973 20 C -0.598 4.598 21 C -0.090 4.090 22 H 0.426 0.574 23 H 0.175 0.825 24 H 0.206 0.794 25 H 0.326 0.674 26 H 0.327 0.673 27 H 0.069 0.931 28 H 0.096 0.904 29 H 0.155 0.845 30 H 0.151 0.849 31 H 0.186 0.814 32 H 0.142 0.858 33 H 0.101 0.899 34 H 0.114 0.886 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.598 -4.777 6.640 8.201 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 -0.625 6.625 2 C 0.343 3.657 3 O -0.623 6.623 4 C -0.167 4.167 5 C 0.346 3.654 6 O -0.422 6.422 7 N -0.334 5.334 8 C -0.031 4.031 9 H 0.180 0.820 10 C -0.166 4.166 11 C 0.294 3.706 12 H 0.263 0.737 13 O -0.599 6.599 14 O -0.588 6.588 15 C -0.112 4.112 16 C -0.740 4.740 17 S 2.608 3.392 18 O -0.960 6.960 19 O -0.970 6.970 20 C -0.729 4.729 21 C -0.128 4.128 22 H 0.266 0.734 23 H 0.192 0.808 24 H 0.222 0.778 25 H 0.159 0.841 26 H 0.161 0.839 27 H 0.087 0.913 28 H 0.115 0.885 29 H 0.173 0.827 30 H 0.168 0.832 31 H 0.203 0.797 32 H 0.161 0.839 33 H 0.120 0.880 34 H 0.132 0.868 Dipole moment (debyes) X Y Z Total from point charges 1.481 -3.564 5.889 7.041 hybrid contribution -1.019 -1.455 -0.204 1.788 sum 0.462 -5.019 5.685 7.598 Atomic orbital electron populations 1.90682 1.18538 1.90578 1.62713 1.18022 0.85787 0.86009 0.75902 1.90695 1.74177 1.34888 1.62501 1.22231 0.97429 0.97683 0.99317 1.20385 0.79849 0.82510 0.82642 1.90580 1.65228 1.53593 1.32765 1.45543 1.42835 1.30630 1.14421 1.23387 0.91084 0.88779 0.99856 0.81982 1.25978 0.95361 0.97021 0.98220 1.36110 1.05469 0.28205 1.00775 0.73741 1.93431 1.88805 1.25152 1.52509 1.93427 1.89200 1.23998 1.52188 1.20820 0.99330 0.94197 0.96885 1.30469 1.16809 1.06078 1.20684 1.07674 0.77634 0.73959 0.79928 1.93545 1.52534 1.63537 1.86364 1.93547 1.83667 1.33170 1.86634 1.30282 1.16589 1.05047 1.20976 1.21201 1.00706 0.94254 0.96647 0.73394 0.80832 0.77793 0.84066 0.83939 0.91252 0.88524 0.82669 0.83173 0.79667 0.83949 0.88006 0.86756 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.71 -40.00 16.91 19.03 0.32 -39.68 16 2 C 0.51 26.09 6.61 71.24 0.47 26.57 16 3 O -0.71 -41.63 17.76 19.05 0.34 -41.29 16 4 C -0.16 -5.95 0.59 -53.95 -0.03 -5.98 16 5 C 0.56 18.71 3.81 87.65 0.33 19.04 16 6 O -0.54 -20.86 13.29 -3.04 -0.04 -20.90 16 7 N -0.68 -15.54 4.60 -442.54 -2.04 -17.57 16 8 C 0.08 1.48 6.19 44.99 0.28 1.76 16 9 H 0.16 4.24 7.38 -2.39 -0.02 4.23 16 10 C -0.13 -1.42 10.34 30.59 0.32 -1.11 16 11 C 0.32 4.72 9.85 30.59 0.30 5.02 16 12 H 0.25 0.92 8.14 -2.39 -0.02 0.90 16 13 O -0.77 -28.70 17.78 -127.47 -2.27 -30.97 16 14 O -0.76 -27.98 17.47 -127.47 -2.23 -30.21 16 15 C -0.07 -2.64 4.18 30.45 0.13 -2.52 16 16 C -0.61 -17.81 5.97 71.97 0.43 -17.38 16 17 S 2.42 66.17 5.31 -56.49 -0.30 65.87 16 18 O -0.96 -31.48 17.94 -127.39 -2.29 -33.76 16 19 O -0.97 -31.58 18.10 -127.39 -2.31 -33.88 16 20 C -0.60 -12.20 6.05 71.99 0.44 -11.77 16 21 C -0.09 -2.43 4.10 30.47 0.12 -2.30 16 22 H 0.43 6.85 7.60 -92.71 -0.70 6.15 16 23 H 0.17 2.07 8.14 -2.39 -0.02 2.05 16 24 H 0.21 0.72 8.14 -2.38 -0.02 0.70 16 25 H 0.33 11.18 8.90 -74.06 -0.66 10.52 16 26 H 0.33 11.18 8.90 -74.06 -0.66 10.53 16 27 H 0.07 2.75 8.09 -2.38 -0.02 2.73 16 28 H 0.10 3.43 8.01 -2.39 -0.02 3.41 16 29 H 0.16 3.76 8.14 -2.39 -0.02 3.74 16 30 H 0.15 4.58 5.20 -2.39 -0.01 4.57 16 31 H 0.19 2.28 8.14 -2.39 -0.02 2.26 16 32 H 0.14 2.52 6.26 -2.39 -0.01 2.51 16 33 H 0.10 2.94 8.01 -2.38 -0.02 2.92 16 34 H 0.11 2.46 7.24 -2.39 -0.02 2.45 16 Total: -1.00 -101.16 303.17 -10.25 -111.42 By element: Atomic # 1 Polarization: 61.89 SS G_CDS: -2.24 Total: 59.65 kcal Atomic # 6 Polarization: 8.54 SS G_CDS: 2.79 Total: 11.33 kcal Atomic # 7 Polarization: -15.54 SS G_CDS: -2.04 Total: -17.57 kcal Atomic # 8 Polarization: -222.23 SS G_CDS: -8.47 Total: -230.69 kcal Atomic # 16 Polarization: 66.17 SS G_CDS: -0.30 Total: 65.87 kcal Total: -101.16 -10.25 -111.42 kcal The number of atoms in the molecule is 34 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. REAL300009850880.mol2 35 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 -36.135 kcal (2) G-P(sol) polarization free energy of solvation -101.162 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -137.297 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.254 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.416 kcal (6) G-S(sol) free energy of system = (1) + (5) -147.550 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.65 seconds