Wall clock time and date at job start Thu Jan 16 2020 21:53:58 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 H 1.09000 * 109.46568 * 54.99939 * 5 4 2 7 7 O 1.42898 * 109.47035 * 295.00753 * 5 4 2 8 8 C 1.52997 * 109.47352 * 175.00126 * 5 4 2 9 9 N 1.46500 * 109.46970 * 185.00396 * 8 5 4 10 10 S 1.65606 * 119.99920 * 165.00291 * 9 8 5 11 11 O 1.42103 * 106.40070 * 178.53945 * 10 9 8 12 12 O 1.42098 * 106.39912 * 311.45746 * 10 9 8 13 13 C 1.76198 * 107.21831 * 65.00102 * 10 9 8 14 14 C 1.38216 * 119.99583 * 270.27429 * 13 10 9 15 15 C 1.38257 * 120.00123 * 180.02562 * 14 13 10 16 16 C 1.38215 * 119.99636 * 359.97396 * 15 14 13 17 17 C 1.38256 * 120.00445 * 359.97438 * 16 15 14 18 Xx 1.80990 * 120.00230 * 179.97438 * 17 16 15 19 18 F 9.20964 * 143.13906 * 113.95573 * 5 1 2 20 19 F 1.61003 * 90.00342 * 315.00032 * 18 17 16 21 20 F 1.61005 * 90.00248 * 135.00190 * 18 17 16 22 21 F 1.60996 * 90.00208 * 45.00079 * 18 17 16 23 22 F 1.61007 * 90.00113 * 225.00050 * 18 17 16 24 23 C 1.38220 * 119.99507 * 359.81222 * 17 16 15 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 0.96700 * 114.00032 * 299.99226 * 7 5 4 28 27 H 1.08997 * 109.47040 * 305.00344 * 8 5 4 29 28 H 1.09004 * 109.46867 * 65.00456 * 8 5 4 30 29 H 0.97001 * 120.00274 * 344.99619 * 9 8 5 31 30 H 1.07998 * 119.99928 * 359.97291 * 14 13 10 32 31 H 1.07997 * 120.00107 * 179.97438 * 15 14 13 33 32 H 1.08002 * 119.99528 * 179.97438 * 16 15 14 34 33 H 1.07999 * 119.99414 * 179.97438 * 24 17 16 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 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 1 0.2942 -2.3653 -0.8298 7 8 0.2367 -2.4540 1.2334 8 6 1.7395 -3.7900 -0.1072 9 7 0.7841 -4.8947 -0.2216 10 16 1.2976 -6.3840 -0.7321 11 8 0.1583 -7.2329 -0.7032 12 8 2.0717 -6.1619 -1.9028 13 6 2.4080 -6.9999 0.4894 14 6 3.7592 -6.7237 0.3971 15 6 4.6307 -7.2073 1.3552 16 6 4.1507 -7.9665 2.4057 17 6 2.7990 -8.2419 2.4987 18 9 1.6096 -10.1194 5.0990 19 9 3.3779 -10.2820 3.6697 20 9 0.9632 -8.1913 4.0784 21 9 3.0772 -8.3902 4.9005 22 9 1.2639 -10.0831 2.8475 23 6 1.9272 -7.7546 1.5432 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.7830 -2.5415 2.0266 27 1 2.3740 -3.7652 -0.9931 28 1 2.3579 -3.9346 0.7787 29 1 -0.1493 -4.7538 0.0019 30 1 4.1343 -6.1309 -0.4240 31 1 5.6865 -6.9919 1.2828 32 1 4.8315 -8.3447 3.1540 33 1 0.8714 -7.9701 1.6156 RHF calculation, no. of doubly occupied orbitals= 64 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017815253.mol2 34 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 21:53:58 Heat of formation + Delta-G solvation = 105.846860 kcal Electronic energy + Delta-G solvation = -31906.828538 eV Core-core repulsion = 26068.065027 eV Total energy + Delta-G solvation = -5838.763511 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 40.76 seconds Orbital eigenvalues (eV) -44.43427 -44.28905 -44.24176 -44.14816 -43.62074 -41.16075 -39.96778 -38.65222 -38.27979 -37.20875 -35.43387 -34.74892 -33.31713 -32.64031 -31.86372 -27.26589 -25.16394 -24.16482 -22.96887 -20.81279 -20.15289 -19.29093 -18.75087 -17.98269 -17.69056 -17.38534 -17.11692 -16.44414 -16.14187 -15.75784 -15.55055 -15.48402 -15.39219 -15.34569 -15.26009 -15.06617 -14.82053 -14.44100 -14.32669 -14.30180 -14.21827 -14.10002 -14.02846 -13.95585 -13.85736 -13.72296 -13.66640 -13.62511 -13.42108 -13.31749 -13.21528 -12.51947 -12.44835 -12.36199 -12.00132 -11.82545 -11.44017 -11.41164 -11.00638 -10.94990 -10.63456 -10.21965 -10.15662 -9.45656 -5.31325 -4.85296 -3.34950 -1.24447 -0.94277 -0.84927 1.42764 1.79118 2.39840 2.50001 2.67969 3.10251 3.15231 3.21255 3.36801 3.55515 3.65264 3.67636 4.01017 4.07682 4.12228 4.27486 4.36408 4.42097 4.51342 4.67241 4.82136 4.89622 4.92306 5.03962 5.30605 5.86111 7.04636 8.16480 8.44413 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.013930 B = 0.003263 C = 0.003068 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2009.552848 B = 8579.503456 C = 9125.350501 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.725 6.725 2 C 0.459 3.541 3 O -0.760 6.760 4 C -0.197 4.197 5 C 0.127 3.873 6 H 0.075 0.925 7 O -0.565 6.565 8 C 0.083 3.917 9 N -1.104 6.104 10 S 2.717 3.283 11 O -0.975 6.975 12 O -0.945 6.945 13 C -0.627 4.627 14 C 0.006 3.994 15 C -0.037 4.037 16 C -0.052 4.052 17 C 0.309 3.691 18 F -0.207 7.207 19 F -0.154 7.154 20 F -0.167 7.167 21 F -0.155 7.155 22 F -0.166 7.166 23 C -0.027 4.027 24 H 0.099 0.901 25 H 0.097 0.903 26 H 0.379 0.621 27 H 0.115 0.885 28 H 0.113 0.887 29 H 0.428 0.572 30 H 0.221 0.779 31 H 0.248 0.752 32 H 0.207 0.793 33 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.992 -22.202 -0.578 27.369 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 -0.642 6.642 2 C 0.299 3.701 3 O -0.681 6.681 4 C -0.237 4.237 5 C 0.066 3.934 6 H 0.093 0.907 7 O -0.371 6.371 8 C -0.042 4.042 9 N -0.867 5.867 10 S 2.803 3.197 11 O -0.965 6.965 12 O -0.935 6.935 13 C -0.711 4.711 14 C -0.012 4.012 15 C -0.054 4.054 16 C -0.069 4.069 17 C 0.303 3.697 18 F -0.207 7.207 19 F -0.152 7.152 20 F -0.165 7.165 21 F -0.154 7.154 22 F -0.165 7.165 23 C -0.046 4.046 24 H 0.117 0.883 25 H 0.115 0.885 26 H 0.226 0.774 27 H 0.133 0.867 28 H 0.131 0.869 29 H 0.266 0.734 30 H 0.237 0.763 31 H 0.264 0.736 32 H 0.223 0.777 33 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges 15.249 -22.244 -1.810 27.030 hybrid contribution -0.694 -0.759 2.411 2.621 sum 14.555 -23.004 0.601 27.228 Atomic orbital electron populations 1.90618 1.20030 1.91613 1.61907 1.19475 0.86495 0.88974 0.75147 1.90589 1.74655 1.38236 1.64586 1.22903 0.99913 0.96265 1.04662 1.21623 0.92699 0.91258 0.87820 0.90674 1.86686 1.38195 1.96326 1.15850 1.22341 0.91227 0.84921 1.05758 1.55298 1.20066 1.25008 1.86303 1.01473 0.72846 0.71984 0.73375 1.93630 1.49882 1.66180 1.86790 1.93645 1.72329 1.85149 1.42349 1.31682 1.13708 1.12494 1.13180 1.22346 0.88947 0.91417 0.98457 1.22476 1.04490 0.91585 0.86827 1.22748 0.89429 0.94489 1.00257 1.27611 0.89017 0.89419 0.63623 1.99999 1.37948 1.98270 1.84461 1.99918 1.20954 1.95290 1.99085 1.99921 1.45646 1.84741 1.86231 1.99918 1.31543 1.95538 1.88354 1.99922 1.54304 1.98458 1.63806 1.21255 1.04250 0.91636 0.87428 0.88288 0.88457 0.77359 0.86673 0.86913 0.73426 0.76269 0.73641 0.77674 0.80469 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 959. 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 -0.72 -50.09 16.32 23.87 0.39 -49.70 16 2 C 0.46 28.37 7.93 71.23 0.57 28.94 16 3 O -0.76 -53.51 18.00 19.04 0.34 -53.17 16 4 C -0.20 -7.68 5.46 29.85 0.16 -7.52 16 5 C 0.13 4.00 2.60 30.59 0.08 4.08 16 6 H 0.08 2.86 7.95 -2.39 -0.02 2.84 16 7 O -0.56 -19.52 12.37 -135.23 -1.67 -21.19 16 8 C 0.08 1.31 5.86 86.38 0.51 1.82 16 9 N -1.10 -17.15 5.96 -187.49 -1.12 -18.27 16 10 S 2.72 37.78 5.74 -56.49 -0.32 37.46 16 11 O -0.97 -21.21 17.28 -128.00 -2.21 -23.42 16 12 O -0.94 -15.39 16.76 -128.00 -2.15 -17.53 16 13 C -0.63 -4.62 5.95 22.27 0.13 -4.49 16 14 C 0.01 -0.01 9.52 22.27 0.21 0.20 16 15 C -0.04 0.21 10.05 22.27 0.22 0.43 16 16 C -0.05 -0.15 8.62 22.27 0.19 0.04 16 17 C 0.31 4.29 4.82 22.27 0.11 4.40 16 18 F -0.21 -7.94 16.67 44.97 0.75 -7.19 16 19 F -0.15 -4.05 15.32 44.97 0.69 -3.36 16 20 F -0.17 -5.21 15.30 44.97 0.69 -4.52 16 21 F -0.16 -4.16 15.31 44.97 0.69 -3.48 16 22 F -0.17 -5.14 15.32 44.97 0.69 -4.46 16 23 C -0.03 -0.35 8.10 22.27 0.18 -0.17 16 24 H 0.10 3.31 8.14 -2.39 -0.02 3.29 16 25 H 0.10 3.16 8.14 -2.39 -0.02 3.14 16 26 H 0.38 9.44 9.05 -74.06 -0.67 8.77 16 27 H 0.12 1.33 7.75 -2.39 -0.02 1.31 16 28 H 0.11 0.79 8.14 -2.38 -0.02 0.77 16 29 H 0.43 7.60 8.51 -96.74 -0.82 6.77 16 30 H 0.22 -1.68 7.62 -2.91 -0.02 -1.70 16 31 H 0.25 -3.99 8.06 -2.91 -0.02 -4.02 16 32 H 0.21 -0.03 7.40 -2.91 -0.02 -0.06 16 33 H 0.18 2.83 6.96 -2.91 -0.02 2.81 16 Total: -1.00 -114.61 326.98 -2.55 -117.16 By element: Atomic # 1 Polarization: 25.60 SS G_CDS: -1.68 Total: 23.93 kcal Atomic # 6 Polarization: 25.37 SS G_CDS: 2.36 Total: 27.73 kcal Atomic # 7 Polarization: -17.15 SS G_CDS: -1.12 Total: -18.27 kcal Atomic # 8 Polarization: -159.72 SS G_CDS: -5.30 Total: -165.02 kcal Atomic # 9 Polarization: -26.50 SS G_CDS: 3.50 Total: -23.00 kcal Atomic # 16 Polarization: 37.78 SS G_CDS: -0.32 Total: 37.46 kcal Total: -114.61 -2.55 -117.16 kcal The number of atoms in the molecule is 33 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. REAL300017815253.mol2 34 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 223.007 kcal (2) G-P(sol) polarization free energy of solvation -114.609 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 108.398 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.551 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.160 kcal (6) G-S(sol) free energy of system = (1) + (5) 105.847 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.76 seconds