Wall clock time and date at job start Mon Jan 13 2020 19:33:53 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 1.21916 * 1 3 3 O 1.21919 * 120.00515 * 2 1 4 4 C 1.50707 * 119.99916 * 179.71489 * 2 1 3 5 5 C 1.52998 * 109.46803 * 357.48245 * 4 2 1 6 6 H 1.08999 * 109.87535 * 306.52803 * 5 4 2 7 7 C 1.54324 * 109.88559 * 67.54574 * 5 4 2 8 8 C 1.55154 * 102.94502 * 141.61045 * 7 5 4 9 9 C 1.54915 * 101.57886 * 324.49603 * 8 7 5 10 10 N 1.47021 * 109.88074 * 185.51424 * 5 4 2 11 11 S 1.65595 * 125.82627 * 61.52585 * 10 5 4 12 12 O 1.42099 * 106.39951 * 17.92444 * 11 10 5 13 13 O 1.42099 * 106.40550 * 150.84340 * 11 10 5 14 14 C 1.76196 * 107.22152 * 264.38381 * 11 10 5 15 15 C 1.38214 * 120.00004 * 275.29787 * 14 11 10 16 16 C 1.38258 * 119.99696 * 179.97438 * 15 14 11 17 17 C 1.38211 * 120.00318 * 359.97275 * 16 15 14 18 18 C 1.38255 * 119.99885 * 359.97438 * 17 16 15 19 Xx 1.80998 * 120.00030 * 179.97438 * 18 17 16 20 19 F 6.69166 * 162.73194 * 68.59164 * 2 1 3 21 20 F 1.61004 * 89.99939 * 317.81146 * 19 18 17 22 21 F 1.60992 * 90.00316 * 137.80784 * 19 18 17 23 22 F 1.61003 * 89.99987 * 47.80790 * 19 18 17 24 23 F 1.61000 * 90.00070 * 227.81284 * 19 18 17 25 24 C 1.38215 * 120.00148 * 359.80455 * 18 17 16 26 25 H 1.09003 * 109.47104 * 117.47721 * 4 2 1 27 26 H 1.08997 * 109.47428 * 237.48145 * 4 2 1 28 27 H 1.09001 * 110.72105 * 259.97239 * 7 5 4 29 28 H 1.09001 * 110.71976 * 23.24488 * 7 5 4 30 29 H 1.08997 * 111.00512 * 82.57259 * 8 7 5 31 30 H 1.09005 * 111.00790 * 206.42400 * 8 7 5 32 31 H 1.09006 * 110.36522 * 155.84805 * 9 8 7 33 32 H 1.08992 * 110.36657 * 278.17075 * 9 8 7 34 33 H 1.07997 * 119.99863 * 359.97256 * 15 14 11 35 34 H 1.08002 * 119.99409 * 179.97438 * 16 15 14 36 35 H 1.08002 * 119.99949 * 179.97438 * 17 16 15 37 36 H 1.07993 * 120.00128 * 180.02562 * 25 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0065 5 6 0.9796 -2.4670 0.0756 6 1 0.3068 -2.3295 0.9222 7 6 0.1667 -2.5413 -1.2341 8 6 0.0370 -4.0683 -1.4764 9 6 1.4036 -4.5825 -0.9587 10 7 1.7057 -3.7377 0.2153 11 16 2.6990 -4.1533 1.4733 12 8 2.3839 -3.2710 2.5417 13 8 2.6310 -5.5680 1.5879 14 6 4.3482 -3.7726 0.9835 15 6 5.0754 -4.6821 0.2391 16 6 6.3693 -4.3831 -0.1456 17 6 6.9353 -3.1744 0.2137 18 6 6.2074 -2.2642 0.9573 19 9 7.6092 0.7250 1.8493 20 9 8.3294 -1.4326 1.7782 21 9 5.5684 0.0693 1.0786 22 9 7.4502 -0.4656 -0.0863 23 9 6.4476 -0.8977 2.9431 24 6 4.9124 -2.5611 1.3381 25 1 2.5650 -1.3873 -0.9049 26 1 2.6328 -1.3393 0.8732 27 1 -0.8155 -2.0867 -1.1047 28 1 0.7084 -2.0657 -2.0517 29 1 -0.7840 -4.4879 -0.8951 30 1 -0.0860 -4.2866 -2.5373 31 1 1.3276 -5.6287 -0.6620 32 1 2.1700 -4.4589 -1.7238 33 1 4.6330 -5.6264 -0.0419 34 1 6.9377 -5.0940 -0.7269 35 1 7.9462 -2.9411 -0.0866 36 1 4.3437 -1.8499 1.9186 RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008116028.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 19:33:53 Heat of formation + Delta-G solvation = 168.527832 kcal Electronic energy + Delta-G solvation = -35046.301111 eV Core-core repulsion = 29245.174084 eV Total energy + Delta-G solvation = -5801.127027 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 29.96 seconds Orbital eigenvalues (eV) -44.48912 -44.35096 -44.27596 -44.18190 -43.66026 -41.21144 -40.37510 -38.88354 -38.68789 -37.28540 -34.93743 -33.39776 -32.71459 -32.26804 -31.94630 -27.18344 -25.21979 -24.23089 -23.16952 -22.19497 -20.40549 -19.97534 -19.38790 -18.62157 -17.81278 -17.71169 -17.18744 -16.43192 -16.17873 -15.91617 -15.78105 -15.56656 -15.52513 -15.37560 -15.12010 -14.89898 -14.86129 -14.46002 -14.39319 -14.32781 -14.25937 -14.14672 -14.11114 -14.02199 -13.99462 -13.77828 -13.71125 -13.69841 -13.53492 -13.49232 -13.36134 -12.99531 -12.71560 -12.50796 -12.40158 -12.04049 -11.97001 -11.69275 -11.52879 -11.48484 -11.42909 -11.03793 -10.35380 -10.28554 -10.20010 -9.58369 -5.35329 -4.89387 -3.36874 -1.31482 -1.02222 -0.90516 1.36312 1.70029 2.29272 2.42724 2.60164 2.95628 3.01923 3.16101 3.31366 3.43595 3.55508 3.85271 3.90920 3.98612 4.08304 4.18315 4.32058 4.36887 4.43778 4.45932 4.51165 4.72660 4.76953 4.88079 4.96234 5.02851 5.10065 5.17808 5.29501 5.47822 5.52272 7.99589 8.29725 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010731 B = 0.005257 C = 0.004127 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2608.543104 B = 5324.968189 C = 6782.860752 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.714 6.714 2 C 0.473 3.527 3 O -0.751 6.751 4 C -0.186 4.186 5 C 0.179 3.821 6 H 0.053 0.947 7 C -0.109 4.109 8 C -0.118 4.118 9 C 0.102 3.898 10 N -1.000 6.000 11 S 2.714 3.286 12 O -0.984 6.984 13 O -0.927 6.927 14 C -0.635 4.635 15 C 0.017 3.983 16 C -0.031 4.031 17 C -0.050 4.050 18 C 0.309 3.691 19 F -0.209 7.209 20 F -0.151 7.151 21 F -0.156 7.156 22 F -0.154 7.154 23 F -0.180 7.180 24 C -0.043 4.043 25 H 0.091 0.909 26 H 0.052 0.948 27 H 0.062 0.938 28 H 0.066 0.934 29 H 0.080 0.920 30 H 0.116 0.884 31 H 0.117 0.883 32 H 0.105 0.895 33 H 0.232 0.768 34 H 0.261 0.739 35 H 0.213 0.787 36 H 0.153 0.847 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.778 -28.520 -8.336 31.607 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 -0.631 6.631 2 C 0.312 3.688 3 O -0.670 6.670 4 C -0.227 4.227 5 C 0.073 3.927 6 H 0.072 0.928 7 C -0.148 4.148 8 C -0.157 4.157 9 C -0.020 4.020 10 N -0.840 5.840 11 S 2.803 3.197 12 O -0.974 6.974 13 O -0.917 6.917 14 C -0.718 4.718 15 C -0.001 4.001 16 C -0.047 4.047 17 C -0.067 4.067 18 C 0.303 3.697 19 F -0.209 7.209 20 F -0.149 7.149 21 F -0.155 7.155 22 F -0.153 7.153 23 F -0.179 7.179 24 C -0.062 4.062 25 H 0.109 0.891 26 H 0.071 0.929 27 H 0.081 0.919 28 H 0.085 0.915 29 H 0.098 0.902 30 H 0.134 0.866 31 H 0.135 0.865 32 H 0.123 0.877 33 H 0.249 0.751 34 H 0.277 0.723 35 H 0.229 0.771 36 H 0.171 0.829 Dipole moment (debyes) X Y Z Total from point charges 10.379 -28.600 -7.472 31.329 hybrid contribution 1.024 3.066 0.842 3.340 sum 11.404 -25.534 -6.630 28.740 Atomic orbital electron populations 1.90556 1.18912 1.91386 1.62254 1.19012 0.86511 0.88040 0.75280 1.90635 1.74733 1.37675 1.63983 1.22800 1.00022 0.97914 1.01915 1.20867 0.91459 0.79864 1.00546 0.92833 1.22469 0.99637 0.98509 0.94185 1.22845 0.97157 0.91940 1.03712 1.22706 0.98380 0.94966 0.85969 1.58680 1.59026 1.26296 1.40031 1.01452 0.72737 0.73313 0.72231 1.93622 1.83160 1.67800 1.52854 1.93620 1.86134 1.26887 1.85049 1.31824 1.26619 0.97743 1.15650 1.22374 0.93680 0.98499 0.85547 1.22640 0.94249 0.90405 0.97454 1.22869 1.04795 0.87844 0.91177 1.27656 0.88165 0.48710 1.05188 1.99999 1.39455 1.98153 1.83247 1.99913 1.45979 1.78174 1.90879 1.99931 1.21890 1.96763 1.96888 1.99914 1.67675 1.92567 1.55096 1.99924 1.51826 1.98154 1.67957 1.21223 0.91643 0.96067 0.97269 0.89098 0.92904 0.91907 0.91543 0.90152 0.86566 0.86496 0.87688 0.75123 0.72281 0.77051 0.82950 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 615. 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 -49.76 15.66 19.07 0.30 -49.46 16 2 C 0.47 31.63 7.85 71.24 0.56 32.19 16 3 O -0.75 -57.73 18.00 19.06 0.34 -57.39 16 4 C -0.19 -8.96 5.32 29.85 0.16 -8.80 16 5 C 0.18 6.81 2.47 45.34 0.11 6.92 16 6 H 0.05 2.41 7.95 -2.39 -0.02 2.39 16 7 C -0.11 -3.52 5.45 31.78 0.17 -3.35 16 8 C -0.12 -2.10 7.09 31.99 0.23 -1.87 16 9 C 0.10 1.43 7.15 86.79 0.62 2.05 16 10 N -1.00 -25.14 3.41 -483.50 -1.65 -26.79 16 11 S 2.71 67.17 5.44 -56.49 -0.31 66.87 16 12 O -0.98 -36.48 16.10 -128.00 -2.06 -38.54 16 13 O -0.93 -19.50 16.85 -128.00 -2.16 -21.66 16 14 C -0.63 -11.43 5.97 22.27 0.13 -11.30 16 15 C 0.02 0.06 9.52 22.27 0.21 0.28 16 16 C -0.03 0.04 10.05 22.27 0.22 0.26 16 17 C -0.05 -0.49 8.63 22.27 0.19 -0.30 16 18 C 0.31 7.82 4.82 22.27 0.11 7.93 16 19 F -0.21 -10.47 16.66 44.97 0.75 -9.72 16 20 F -0.15 -5.20 15.17 44.97 0.68 -4.52 16 21 F -0.16 -7.87 15.17 44.97 0.68 -7.19 16 22 F -0.15 -5.81 15.45 44.97 0.69 -5.12 16 23 F -0.18 -7.96 15.45 44.97 0.69 -7.26 16 24 C -0.04 -1.18 7.35 22.27 0.16 -1.02 16 25 H 0.09 3.85 8.01 -2.39 -0.02 3.83 16 26 H 0.05 2.54 5.41 -2.39 -0.01 2.52 16 27 H 0.06 2.41 7.67 -2.39 -0.02 2.39 16 28 H 0.07 2.19 7.76 -2.39 -0.02 2.17 16 29 H 0.08 1.38 8.14 -2.39 -0.02 1.37 16 30 H 0.12 1.31 8.14 -2.38 -0.02 1.29 16 31 H 0.12 0.94 7.82 -2.38 -0.02 0.92 16 32 H 0.11 0.74 8.14 -2.39 -0.02 0.72 16 33 H 0.23 -1.35 7.74 -2.91 -0.02 -1.37 16 34 H 0.26 -3.81 8.06 -2.91 -0.02 -3.83 16 35 H 0.21 1.17 7.40 -2.91 -0.02 1.15 16 36 H 0.15 5.57 5.91 -2.91 -0.02 5.56 16 Total: -1.00 -119.29 333.18 0.60 -118.68 By element: Atomic # 1 Polarization: 19.35 SS G_CDS: -0.25 Total: 19.10 kcal Atomic # 6 Polarization: 20.11 SS G_CDS: 2.88 Total: 22.99 kcal Atomic # 7 Polarization: -25.14 SS G_CDS: -1.65 Total: -26.79 kcal Atomic # 8 Polarization: -163.47 SS G_CDS: -3.58 Total: -167.05 kcal Atomic # 9 Polarization: -37.32 SS G_CDS: 3.50 Total: -33.81 kcal Atomic # 16 Polarization: 67.17 SS G_CDS: -0.31 Total: 66.87 kcal Total: -119.29 0.60 -118.68 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. REAL300008116028.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 287.210 kcal (2) G-P(sol) polarization free energy of solvation -119.287 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.923 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.605 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.683 kcal (6) G-S(sol) free energy of system = (1) + (5) 168.528 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.96 seconds