Wall clock time and date at job start Tue Jan 14 2020 12:27:37 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 1.21897 * 1 3 3 N 1.34349 * 126.56185 * 2 1 4 4 C 1.31703 * 105.81387 * 180.12612 * 3 2 1 5 5 C 1.50699 * 126.17819 * 179.85389 * 4 3 2 6 6 C 1.52996 * 109.47094 * 359.71529 * 5 4 3 7 7 N 1.46500 * 109.46863 * 180.02562 * 6 5 4 8 8 S 1.65606 * 120.00055 * 165.00064 * 7 6 5 9 9 O 1.42105 * 106.40008 * 311.45637 * 8 7 6 10 10 O 1.42098 * 106.40370 * 178.53822 * 8 7 6 11 11 C 1.76193 * 107.21910 * 64.99793 * 8 7 6 12 12 C 1.33469 * 122.55281 * 294.71331 * 11 8 7 13 13 Cl 1.73602 * 125.19955 * 359.97438 * 12 11 8 14 14 S 1.75887 * 109.60400 * 179.87252 * 12 11 8 15 15 C 1.75885 * 90.98611 * 0.32571 * 14 12 11 16 16 Br 1.89096 * 125.18939 * 179.84878 * 15 14 12 17 17 C 1.33431 * 109.61454 * 359.81759 * 15 14 12 18 18 N 1.33669 * 107.64048 * 359.58947 * 4 3 2 19 19 O 1.21341 * 110.12653 * 0.26526 * 18 4 3 20 20 H 1.08998 * 109.46918 * 239.70872 * 5 4 3 21 21 H 1.09002 * 109.46745 * 119.71314 * 5 4 3 22 22 H 1.09002 * 109.47598 * 60.00350 * 6 5 4 23 23 H 1.09002 * 109.47149 * 299.99538 * 6 5 4 24 24 H 0.97002 * 120.00335 * 345.00104 * 7 6 5 25 25 H 1.07998 * 122.54776 * 179.97438 * 17 15 14 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 1.2190 0.0000 0.0000 3 7 2.0193 1.0791 0.0000 4 6 3.2509 0.6125 -0.0028 5 6 4.5137 1.4349 -0.0070 6 6 4.1538 2.9220 -0.0148 7 7 5.3815 3.7214 -0.0196 8 16 5.3193 5.3321 -0.3994 9 8 4.5552 5.4336 -1.5932 10 8 6.6474 5.8235 -0.2825 11 6 4.3811 6.1293 0.8611 12 6 3.0842 5.8819 1.0562 13 17 2.1277 4.7675 0.1304 14 16 2.4928 6.8553 2.3964 15 6 4.0836 7.5721 2.6176 16 35 4.5245 8.8637 3.9264 17 6 4.9320 7.0648 1.7213 18 7 3.1785 -0.7222 0.0047 19 8 2.0182 -1.0773 0.0064 20 1 5.0986 1.1979 -0.8957 21 1 5.0985 1.2073 0.8842 22 1 3.5690 3.1590 0.8739 23 1 3.5691 3.1496 -0.9061 24 1 6.2308 3.3073 0.1997 25 1 5.9692 7.3614 1.6701 RHF calculation, no. of doubly occupied orbitals= 52 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Br: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300025567955.mol2 25 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:27:37 Heat of formation + Delta-G solvation = -100.561795 kcal Electronic energy + Delta-G solvation = -22646.977514 eV Core-core repulsion = 18522.068828 eV Total energy + Delta-G solvation = -4124.908686 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 385.886 amu Computer time = 1.80 seconds Orbital eigenvalues (eV) -44.80559 -39.54137 -38.59408 -38.04133 -38.00924 -37.52098 -37.08586 -35.38088 -33.20934 -31.47554 -29.91869 -29.80068 -25.93710 -25.10762 -23.19450 -22.23665 -21.72687 -20.34775 -19.64683 -18.96067 -18.27650 -18.08213 -17.57165 -17.34173 -16.27492 -16.05069 -15.75063 -15.65229 -15.39414 -15.26379 -14.79339 -14.50152 -13.91149 -13.76788 -13.51854 -13.42626 -13.34338 -13.18793 -13.07609 -12.98932 -12.87225 -12.28458 -12.05262 -11.70220 -11.52959 -11.37690 -10.90403 -10.77838 -10.59819 -10.27605 -9.94534 -8.63350 -1.09116 -0.87540 -0.59510 0.18207 0.22947 0.59981 0.75144 1.40315 1.84331 2.47283 2.53981 3.12337 3.20680 3.48993 3.66927 3.76089 4.09828 4.16761 4.22509 4.24742 4.53657 4.59189 4.83951 4.94232 5.12557 5.66142 6.04284 6.07944 7.36827 8.25524 Molecular weight = 385.89amu Principal moments of inertia in cm(-1) A = 0.015048 B = 0.003299 C = 0.002974 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1860.251072 B = 8484.546196 C = 9413.870278 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.632 6.632 2 C 0.451 3.549 3 N -0.632 5.632 4 C 0.189 3.811 5 C -0.019 4.019 6 C 0.127 3.873 7 N -1.097 6.097 8 S 2.724 3.276 9 O -0.965 6.965 10 O -0.960 6.960 11 C -0.682 4.682 12 C -0.062 4.062 13 Cl 0.039 6.961 14 S 0.296 5.704 15 C -0.223 4.223 16 Br 0.046 6.954 17 C -0.022 4.022 18 N -0.493 5.493 19 O -0.084 6.084 20 H 0.110 0.890 21 H 0.117 0.883 22 H 0.074 0.926 23 H 0.073 0.927 24 H 0.435 0.565 25 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.793 21.617 8.967 26.206 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 -0.528 6.528 2 C 0.198 3.802 3 N -0.408 5.408 4 C -0.087 4.087 5 C -0.059 4.059 6 C 0.000 4.000 7 N -0.861 5.861 8 S 2.809 3.191 9 O -0.955 6.955 10 O -0.950 6.950 11 C -0.783 4.783 12 C -0.211 4.211 13 Cl 0.068 6.932 14 S 0.559 5.441 15 C -0.421 4.421 16 Br 0.130 6.870 17 C -0.053 4.053 18 N -0.248 5.248 19 O -0.127 6.127 20 H 0.128 0.872 21 H 0.135 0.865 22 H 0.093 0.907 23 H 0.091 0.909 24 H 0.274 0.726 25 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges 10.382 22.434 9.382 26.441 hybrid contribution 0.294 -1.091 -0.421 1.206 sum 10.676 21.343 8.961 25.491 Atomic orbital electron populations 1.90756 1.10449 1.85996 1.65622 1.23655 0.89987 0.81646 0.84911 1.72510 1.01394 1.25899 1.40986 1.25731 0.95652 0.90234 0.97080 1.19978 0.89474 0.90390 1.06073 1.21505 0.84739 0.90697 1.03084 1.55149 1.16546 1.26271 1.88175 1.01048 0.72669 0.72258 0.73096 1.93622 1.73105 1.85955 1.42853 1.93571 1.35179 1.79318 1.86905 1.30013 1.05765 1.17581 1.24910 1.25888 0.95874 0.99011 1.00320 1.98602 1.70128 1.54878 1.69566 1.84513 1.06524 1.30616 1.22497 1.26495 1.00757 1.08629 1.06191 1.96801 1.92784 1.49232 1.48226 1.19767 1.02343 0.92506 0.90645 1.75669 0.97360 1.13910 1.37879 1.85267 1.13733 1.38524 1.75128 0.87206 0.86466 0.90743 0.90851 0.72590 0.79451 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.63 -42.60 18.07 18.13 0.33 -42.27 15 2 C 0.45 27.89 9.62 130.00 1.25 29.14 15 3 N -0.63 -34.22 10.87 -431.17 -4.69 -38.91 15 4 C 0.19 8.90 7.90 138.21 1.09 10.00 15 5 C -0.02 -0.61 5.98 29.85 0.18 -0.43 15 6 C 0.13 3.81 3.77 86.38 0.33 4.13 15 7 N -1.10 -24.66 6.00 -187.49 -1.12 -25.79 15 8 S 2.72 68.74 5.47 -56.49 -0.31 68.43 15 9 O -0.97 -30.74 16.57 -128.00 -2.12 -32.86 15 10 O -0.96 -25.00 17.35 -128.00 -2.22 -27.22 15 11 C -0.68 -16.03 5.81 21.25 0.12 -15.91 15 12 C -0.06 -1.55 6.83 66.74 0.46 -1.10 15 13 Cl 0.04 1.23 22.78 -2.72 -0.06 1.16 15 14 S 0.30 5.85 23.34 -56.49 -1.32 4.53 15 15 C -0.22 -4.14 6.96 66.73 0.46 -3.68 15 16 Br 0.05 0.69 34.07 -20.37 -0.69 -0.01 15 17 C -0.02 -0.43 9.62 21.25 0.20 -0.23 15 18 N -0.49 -25.93 12.33 -53.61 -0.66 -26.59 15 19 O -0.08 -4.95 11.35 93.25 1.06 -3.90 15 20 H 0.11 3.02 8.14 -2.39 -0.02 3.00 15 21 H 0.12 2.99 8.14 -2.39 -0.02 2.97 15 22 H 0.07 2.31 6.21 -2.39 -0.01 2.30 15 23 H 0.07 2.54 6.48 -2.39 -0.02 2.52 15 24 H 0.44 6.82 8.65 -96.74 -0.84 5.98 15 25 H 0.19 3.01 7.74 -2.91 -0.02 2.99 15 Total: -1.00 -73.08 280.07 -8.65 -81.73 By element: Atomic # 1 Polarization: 20.69 SS G_CDS: -0.93 Total: 19.76 kcal Atomic # 6 Polarization: 17.84 SS G_CDS: 4.10 Total: 21.93 kcal Atomic # 7 Polarization: -84.82 SS G_CDS: -6.47 Total: -91.29 kcal Atomic # 8 Polarization: -103.30 SS G_CDS: -2.96 Total: -106.25 kcal Atomic # 16 Polarization: 74.59 SS G_CDS: -1.63 Total: 72.96 kcal Atomic # 17 Polarization: 1.23 SS G_CDS: -0.06 Total: 1.16 kcal Atomic # 35 Polarization: 0.69 SS G_CDS: -0.69 Total: -0.01 kcal Total: -73.08 -8.65 -81.73 kcal The number of atoms in the molecule is 25 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300025567955.mol2 25 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 -18.834 kcal (2) G-P(sol) polarization free energy of solvation -73.081 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -91.915 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.647 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.728 kcal (6) G-S(sol) free energy of system = (1) + (5) -100.562 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.80 seconds