Wall clock time and date at job start Mon Jan 13 2020 20:59:58 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 C 2 2 C 1.53001 * 1 3 3 C 1.52996 * 109.47448 * 2 1 4 4 C 1.52996 * 109.47151 * 176.83042 * 3 2 1 5 5 C 1.53004 * 109.46556 * 296.82605 * 3 2 1 6 6 C 1.50697 * 109.47357 * 299.99953 * 5 3 2 7 7 O 1.21925 * 120.00150 * 0.02562 * 6 5 3 8 8 O 1.21920 * 120.00027 * 180.02562 * 6 5 3 9 9 N 1.46494 * 109.47465 * 56.82482 * 3 2 1 10 10 S 1.65599 * 119.99809 * 67.14102 * 9 3 2 11 11 O 1.42100 * 106.40156 * 182.36379 * 10 9 3 12 12 O 1.42098 * 106.40162 * 315.28371 * 10 9 3 13 13 C 1.76198 * 107.21890 * 68.82427 * 10 9 3 14 14 C 1.38208 * 120.00078 * 256.83331 * 13 10 9 15 15 C 1.38255 * 119.99920 * 180.02562 * 14 13 10 16 16 C 1.38213 * 120.00486 * 359.96704 * 15 14 13 17 17 C 1.38264 * 119.99616 * 359.97438 * 16 15 14 18 Xx 1.80996 * 120.00027 * 179.97438 * 17 16 15 19 18 F 9.29170 * 119.73813 * 27.57743 * 2 1 3 20 19 F 1.61001 * 89.99877 * 314.99696 * 18 17 16 21 20 F 1.60993 * 90.00132 * 134.99481 * 18 17 16 22 21 F 1.61002 * 89.99970 * 44.99626 * 18 17 16 23 22 F 1.60996 * 90.00038 * 224.99909 * 18 17 16 24 23 C 1.38215 * 119.99731 * 359.80506 * 17 16 15 25 24 H 1.09002 * 109.47294 * 300.00908 * 1 2 3 26 25 H 1.09004 * 109.46455 * 60.00448 * 1 2 3 27 26 H 1.09004 * 109.47429 * 180.02562 * 1 2 3 28 27 H 1.09006 * 109.46949 * 120.00132 * 2 1 3 29 28 H 1.09002 * 109.47294 * 239.99091 * 2 1 3 30 29 H 1.09002 * 109.47524 * 79.44723 * 4 3 2 31 30 H 1.09007 * 109.46866 * 199.44454 * 4 3 2 32 31 H 1.09002 * 109.47276 * 319.44619 * 4 3 2 33 32 H 1.08996 * 109.46941 * 60.00494 * 5 3 2 34 33 H 1.09004 * 109.46695 * 180.02562 * 5 3 2 35 34 H 0.96996 * 120.00486 * 247.14473 * 9 3 2 36 35 H 1.08000 * 120.00185 * 359.96769 * 14 13 10 37 36 H 1.08010 * 119.99793 * 179.97438 * 15 14 13 38 37 H 1.07997 * 120.00431 * 179.97438 * 16 15 14 39 38 H 1.08001 * 119.99353 * 180.02562 * 24 17 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4424 0.0000 4 6 3.5680 1.4431 0.0798 5 6 1.5963 2.1402 -1.2873 6 6 2.1618 1.4074 -2.4765 7 8 2.8551 0.4184 -2.3100 8 8 1.9260 1.8035 -3.6052 9 7 1.4904 2.1548 1.1560 10 16 1.9516 1.7274 2.6880 11 8 1.2118 2.5548 3.5753 12 8 1.9150 0.3077 2.7366 13 6 3.6424 2.1881 2.8713 14 6 4.6318 1.2253 2.8074 15 6 5.9585 1.5867 2.9517 16 6 6.2954 2.9110 3.1593 17 6 5.3056 3.8744 3.2220 18 9 6.1390 7.1514 3.7351 19 9 6.7670 5.1661 4.6587 20 9 4.7264 6.0510 2.3304 21 9 6.9286 5.4785 2.4091 22 9 4.5647 5.7386 4.5799 23 6 3.9797 3.5137 3.0731 24 1 -0.3634 0.5140 0.8899 25 1 -0.3632 0.5138 -0.8901 26 1 -0.3634 -1.0277 0.0005 27 1 1.8933 -0.5139 0.8900 28 1 1.8934 -0.5140 -0.8899 29 1 3.9834 1.2364 -0.9066 30 1 3.9135 2.4185 0.4224 31 1 3.8956 0.6749 0.7802 32 1 0.5078 2.1397 -1.3441 33 1 1.9601 3.1677 -1.2876 34 1 0.8562 2.8769 1.0242 35 1 4.3687 0.1904 2.6456 36 1 6.7317 0.8342 2.9022 37 1 7.3316 3.1933 3.2725 38 1 3.2067 4.2663 3.1217 RHF calculation, no. of doubly occupied orbitals= 67 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007630133.mol2 39 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 20:59:58 Heat of formation + Delta-G solvation = 218.881333 kcal Electronic energy + Delta-G solvation = -35629.998075 eV Core-core repulsion = 29803.743061 eV Total energy + Delta-G solvation = -5826.255014 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 20.42 seconds Orbital eigenvalues (eV) -44.54211 -41.58794 -40.74924 -40.31784 -40.12514 -40.01832 -39.96045 -39.94092 -39.30738 -38.51553 -37.27528 -33.39448 -32.82585 -32.24354 -31.96966 -30.10684 -25.06107 -24.44524 -23.98749 -23.59437 -22.33696 -20.52431 -19.81478 -19.76592 -19.13022 -18.74216 -18.39334 -17.56481 -17.43762 -16.69002 -16.57091 -15.93596 -15.40082 -15.22503 -14.98807 -14.86697 -14.44812 -14.18163 -14.07574 -13.92041 -13.71083 -13.50822 -13.39571 -13.31601 -13.26561 -12.92836 -12.58873 -12.31175 -12.15782 -12.07167 -12.02588 -11.60380 -11.23761 -11.08023 -10.93779 -10.92623 -10.68665 -10.64881 -10.41224 -10.23594 -9.99294 -9.94633 -9.65931 -9.57471 -9.21938 -8.59844 -8.48604 -6.16056 -2.76240 -1.12358 -0.90632 -0.76314 -0.59143 -0.01062 0.40834 1.52164 1.85185 2.13496 2.36933 2.83733 2.94421 3.00402 3.11966 3.38833 3.46069 3.48164 3.62432 3.70644 3.75254 3.95439 3.98418 4.16606 4.17526 4.33815 4.37907 4.49287 4.51435 4.61456 4.75696 4.93854 5.07711 5.13196 5.32807 5.40945 5.47489 5.52327 5.63740 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012770 B = 0.004088 C = 0.003702 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2192.055929 B = 6847.007006 C = 7562.590553 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.177 4.177 2 C -0.173 4.173 3 C 0.141 3.859 4 C -0.257 4.257 5 C 0.032 3.968 6 C 0.508 3.492 7 O -0.040 6.040 8 O -0.180 6.180 9 N -1.063 6.063 10 S 2.745 3.255 11 O -0.971 6.971 12 O -0.902 6.902 13 C -0.655 4.655 14 C -0.025 4.025 15 C -0.075 4.075 16 C -0.109 4.109 17 C 0.398 3.602 18 F -0.284 7.284 19 F -0.607 7.607 20 F -0.570 7.570 21 F -0.596 7.596 22 F -0.597 7.597 23 C -0.052 4.052 24 H 0.064 0.936 25 H 0.097 0.903 26 H 0.077 0.923 27 H 0.136 0.864 28 H 0.143 0.857 29 H 0.134 0.866 30 H 0.073 0.927 31 H 0.118 0.882 32 H 0.268 0.732 33 H 0.240 0.760 34 H 0.449 0.551 35 H 0.241 0.759 36 H 0.220 0.780 37 H 0.120 0.880 38 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -30.651 -43.410 -36.475 64.454 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 C -0.234 4.234 2 C -0.209 4.209 3 C 0.054 3.946 4 C -0.313 4.313 5 C -0.006 4.006 6 C 0.322 3.678 7 O 0.055 5.945 8 O -0.081 6.081 9 N -0.833 5.833 10 S 2.828 3.172 11 O -0.961 6.961 12 O -0.892 6.892 13 C -0.735 4.735 14 C -0.043 4.043 15 C -0.093 4.093 16 C -0.128 4.128 17 C 0.387 3.613 18 F -0.283 7.283 19 F -0.603 7.603 20 F -0.567 7.567 21 F -0.594 7.594 22 F -0.595 7.595 23 C -0.071 4.071 24 H 0.083 0.917 25 H 0.116 0.884 26 H 0.096 0.904 27 H 0.154 0.846 28 H 0.159 0.841 29 H 0.151 0.849 30 H 0.092 0.908 31 H 0.136 0.864 32 H 0.283 0.717 33 H 0.256 0.744 34 H 0.291 0.709 35 H 0.258 0.742 36 H 0.237 0.763 37 H 0.138 0.862 38 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges -30.789 -44.131 -36.260 64.887 hybrid contribution 1.832 3.573 0.586 4.058 sum -28.957 -40.558 -35.673 61.287 Atomic orbital electron populations 1.22170 0.92400 1.04934 1.03846 1.23426 0.99469 0.91299 1.06724 1.21319 0.95708 0.95087 0.82530 1.23882 0.92126 1.07146 1.08167 1.27516 1.09587 0.99733 0.63784 1.23189 0.76068 0.81522 0.87010 1.91442 1.46463 1.29071 1.27517 1.91668 1.63002 1.61309 0.92105 1.55636 1.58399 1.51196 1.18034 1.01037 0.70637 0.73535 0.72033 1.93686 1.69857 1.70639 1.61946 1.93580 1.85305 1.25678 1.84644 1.31619 1.28684 0.94522 1.18702 1.21901 0.89798 1.01214 0.91384 1.21960 1.00234 0.89194 0.97866 1.22253 1.01072 0.92390 0.97070 1.25126 0.92579 0.46309 0.97282 1.99918 1.83348 1.59494 1.85589 1.99885 1.81612 1.98394 1.80369 1.99866 1.81277 1.91939 1.83637 1.99896 1.96039 1.94071 1.69391 1.99894 1.66620 1.95546 1.97405 1.20806 0.93644 0.96329 0.96340 0.91678 0.88449 0.90367 0.84645 0.84067 0.84859 0.90774 0.86411 0.71685 0.74443 0.70932 0.74238 0.76315 0.86229 0.85378 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 406. 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 C -0.18 3.02 9.44 71.98 0.68 3.70 16 2 C -0.17 2.88 4.33 30.59 0.13 3.02 16 3 C 0.14 -1.92 0.57 3.60 0.00 -1.92 16 4 C -0.26 1.63 6.61 71.98 0.48 2.11 16 5 C 0.03 -0.86 4.69 29.85 0.14 -0.72 16 6 C 0.51 -12.87 7.27 71.23 0.52 -12.35 16 7 O -0.04 0.93 12.42 19.04 0.24 1.16 16 8 O -0.18 3.74 18.00 19.06 0.34 4.09 16 9 N -1.06 3.53 4.62 -152.23 -0.70 2.83 16 10 S 2.74 37.88 5.46 -56.49 -0.31 37.57 16 11 O -0.97 -27.28 17.69 -128.00 -2.26 -29.54 16 12 O -0.90 -6.60 13.96 -128.00 -1.79 -8.39 16 13 C -0.65 -18.55 3.78 22.27 0.08 -18.46 16 14 C -0.03 -0.48 7.06 22.27 0.16 -0.32 16 15 C -0.07 -2.16 10.05 22.27 0.22 -1.94 16 16 C -0.11 -6.20 8.62 22.27 0.19 -6.01 16 17 C 0.40 29.06 4.82 22.27 0.11 29.17 16 18 F -0.28 -33.66 16.66 44.97 0.75 -32.91 16 19 F -0.61 -67.96 15.32 44.97 0.69 -67.27 16 20 F -0.57 -58.88 15.30 44.97 0.69 -58.19 16 21 F -0.60 -64.07 15.31 44.97 0.69 -63.38 16 22 F -0.60 -65.91 15.32 44.97 0.69 -65.22 16 23 C -0.05 -2.81 8.11 22.27 0.18 -2.63 16 24 H 0.06 -0.81 7.52 -2.39 -0.02 -0.83 16 25 H 0.10 -2.56 6.51 -2.38 -0.02 -2.57 16 26 H 0.08 -1.14 8.14 -2.39 -0.02 -1.16 16 27 H 0.14 -1.55 5.55 -2.38 -0.01 -1.56 16 28 H 0.14 -3.43 5.44 -2.39 -0.01 -3.44 16 29 H 0.13 -1.98 5.38 -2.39 -0.01 -1.99 16 30 H 0.07 0.38 6.99 -2.38 -0.02 0.36 16 31 H 0.12 -0.80 5.11 -2.39 -0.01 -0.81 16 32 H 0.27 -10.00 6.51 -2.39 -0.02 -10.02 16 33 H 0.24 -6.87 8.14 -2.39 -0.02 -6.89 16 34 H 0.45 -4.08 8.62 -96.75 -0.83 -4.92 16 35 H 0.24 0.46 6.85 -2.91 -0.02 0.44 16 36 H 0.22 3.29 8.06 -2.91 -0.02 3.26 16 37 H 0.12 7.93 7.40 -2.91 -0.02 7.90 16 38 H 0.13 7.91 7.30 -2.91 -0.02 7.88 16 Total: -1.00 -300.78 328.90 0.84 -299.94 By element: Atomic # 1 Polarization: -13.25 SS G_CDS: -1.08 Total: -14.33 kcal Atomic # 6 Polarization: -9.26 SS G_CDS: 2.89 Total: -6.36 kcal Atomic # 7 Polarization: 3.53 SS G_CDS: -0.70 Total: 2.83 kcal Atomic # 8 Polarization: -29.21 SS G_CDS: -3.47 Total: -32.68 kcal Atomic # 9 Polarization: -290.47 SS G_CDS: 3.50 Total: -286.96 kcal Atomic # 16 Polarization: 37.88 SS G_CDS: -0.31 Total: 37.57 kcal Total: -300.78 0.84 -299.94 kcal The number of atoms in the molecule is 38 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. REAL300007630133.mol2 39 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 518.823 kcal (2) G-P(sol) polarization free energy of solvation -300.779 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.044 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.838 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -299.941 kcal (6) G-S(sol) free energy of system = (1) + (5) 218.881 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.42 seconds