Wall clock time and date at job start Mon Jan 13 2020 19:24:54 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 O 1.42905 * 1 3 3 C 1.42901 * 114.00134 * 2 1 4 4 C 1.52996 * 109.47091 * 179.97438 * 3 2 1 5 5 C 1.52994 * 109.47129 * 180.02562 * 4 3 2 6 6 N 1.46504 * 109.47034 * 65.00295 * 5 4 3 7 7 S 1.65600 * 119.99855 * 214.99760 * 6 5 4 8 8 O 1.42102 * 106.40136 * 178.53950 * 7 6 5 9 9 O 1.42098 * 106.40348 * 311.45881 * 7 6 5 10 10 C 1.76209 * 107.21715 * 65.00009 * 7 6 5 11 11 C 1.38215 * 119.99863 * 270.27353 * 10 7 6 12 12 C 1.38246 * 119.99923 * 180.02562 * 11 10 7 13 13 C 1.38217 * 120.00127 * 359.97438 * 12 11 10 14 14 C 1.38255 * 119.99923 * 359.97438 * 13 12 11 15 Xx 1.81002 * 120.00096 * 179.97438 * 14 13 12 16 15 F 7.42564 * 49.99181 * 16.74639 * 2 1 3 17 16 F 1.60997 * 90.00137 * 315.00112 * 15 14 13 18 17 F 1.61007 * 89.99940 * 135.00069 * 15 14 13 19 18 F 1.61004 * 89.99956 * 45.00280 * 15 14 13 20 19 F 1.60994 * 89.99988 * 224.99948 * 15 14 13 21 20 C 1.38211 * 119.99848 * 359.81455 * 14 13 12 22 21 C 1.50704 * 109.47076 * 184.99833 * 5 4 3 23 22 O 1.21917 * 119.99764 * 70.00294 * 22 5 4 24 23 O 1.21925 * 120.00342 * 249.99869 * 22 5 4 25 24 H 1.09001 * 109.47103 * 300.00246 * 1 2 3 26 25 H 1.09004 * 109.47054 * 59.99750 * 1 2 3 27 26 H 1.09000 * 109.47187 * 179.97438 * 1 2 3 28 27 H 1.08994 * 109.47036 * 300.00109 * 3 2 1 29 28 H 1.09002 * 109.46796 * 60.00253 * 3 2 1 30 29 H 1.09002 * 109.47184 * 300.00269 * 4 3 2 31 30 H 1.09003 * 109.47090 * 59.99900 * 4 3 2 32 31 H 1.08997 * 109.47641 * 305.00184 * 5 4 3 33 32 H 0.96996 * 120.00410 * 34.99994 * 6 5 4 34 33 H 1.08001 * 119.99425 * 359.97438 * 11 10 7 35 34 H 1.07998 * 120.00303 * 179.97438 * 12 11 10 36 35 H 1.08003 * 120.00298 * 179.97438 * 13 12 11 37 36 H 1.08006 * 120.00210 * 179.97438 * 21 14 13 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 8 1.4291 0.0000 0.0000 3 6 2.0103 1.3055 0.0000 4 6 3.5355 1.1846 0.0006 5 6 4.1578 2.5823 0.0013 6 7 3.8227 3.2654 1.2532 7 16 3.5543 4.8995 1.2585 8 8 3.2230 5.2474 2.5959 9 8 4.6361 5.4862 0.5481 10 6 2.1084 5.1937 0.2952 11 6 2.2176 5.4179 -1.0643 12 6 1.0834 5.6492 -1.8200 13 6 -0.1599 5.6559 -1.2162 14 6 -0.2692 5.4306 0.1435 15 9 -3.3449 5.4465 1.6388 16 9 -2.2843 6.7750 0.1220 17 9 -1.5102 4.1050 1.7469 18 9 -2.4848 4.5401 -0.2644 19 9 -1.3097 6.3399 2.1332 20 6 0.8644 5.1950 0.8983 21 6 5.6553 2.4654 -0.1219 22 8 6.1534 2.0938 -1.1707 23 8 6.3685 2.7426 0.8273 24 1 -0.3633 0.5139 0.8900 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0277 -0.0005 27 1 1.6887 1.8463 -0.8899 28 1 1.6887 1.8463 0.8900 29 1 3.8568 0.6438 0.8908 30 1 3.8575 0.6435 -0.8891 31 1 3.7675 3.1542 -0.8405 32 1 3.7580 2.7607 2.0790 33 1 3.1892 5.4130 -1.5360 34 1 1.1687 5.8247 -2.8822 35 1 -1.0460 5.8370 -1.8065 36 1 0.7791 5.0195 1.9605 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 REAL300008098451.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 19:24:54 Heat of formation + Delta-G solvation = 120.200956 kcal Electronic energy + Delta-G solvation = -35527.506077 eV Core-core repulsion = 29533.827387 eV Total energy + Delta-G solvation = -5993.678689 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 20.53 seconds Orbital eigenvalues (eV) -44.41510 -44.26892 -44.22131 -44.12803 -43.60554 -41.23950 -40.09920 -38.79118 -38.56693 -37.20192 -36.45638 -34.80955 -33.37606 -32.70337 -32.12871 -28.10602 -26.34268 -25.21887 -24.22167 -22.96646 -20.90454 -20.50786 -19.37099 -18.79021 -17.85412 -17.72497 -17.43014 -17.15716 -16.82688 -16.38198 -15.95868 -15.78360 -15.73994 -15.52776 -15.33638 -15.22856 -15.06280 -14.80932 -14.79945 -14.49677 -14.36892 -14.29820 -14.19610 -14.08781 -14.03238 -13.93836 -13.72738 -13.66334 -13.64665 -13.46261 -13.41750 -13.30366 -12.74442 -12.66895 -12.46133 -12.34572 -12.18979 -12.01463 -11.97929 -11.53508 -11.41822 -11.39282 -11.06321 -10.60489 -10.24599 -10.12111 -9.24675 -5.29154 -4.82996 -3.42846 -1.30592 -0.99250 -0.90613 1.37589 1.80822 2.35887 2.47943 2.63114 2.65226 3.07821 3.14133 3.21351 3.29991 3.54433 3.85552 3.95661 3.99321 4.05649 4.10116 4.26854 4.38441 4.40815 4.43740 4.48948 4.51581 4.59065 4.62212 4.82374 4.85900 5.11770 5.14885 5.92865 6.22818 8.14565 8.42597 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.011235 B = 0.004503 C = 0.003821 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2491.666077 B = 6216.251140 C = 7325.241623 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.025 3.975 2 O -0.414 6.414 3 C 0.064 3.936 4 C -0.104 4.104 5 C 0.110 3.890 6 N -1.083 6.083 7 S 2.702 3.298 8 O -0.969 6.969 9 O -0.957 6.957 10 C -0.626 4.626 11 C -0.005 4.005 12 C -0.031 4.031 13 C -0.043 4.043 14 C 0.317 3.683 15 F -0.205 7.205 16 F -0.155 7.155 17 F -0.164 7.164 18 F -0.150 7.150 19 F -0.168 7.168 20 C -0.023 4.023 21 C 0.466 3.534 22 O -0.734 6.734 23 O -0.719 6.719 24 H 0.042 0.958 25 H 0.055 0.945 26 H 0.097 0.903 27 H 0.074 0.926 28 H 0.061 0.939 29 H 0.065 0.935 30 H 0.078 0.922 31 H 0.117 0.883 32 H 0.426 0.574 33 H 0.200 0.800 34 H 0.251 0.749 35 H 0.216 0.784 36 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.922 5.683 -7.907 18.664 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 -0.071 4.071 2 O -0.333 6.333 3 C -0.012 4.012 4 C -0.143 4.143 5 C 0.000 4.000 6 N -0.845 5.845 7 S 2.789 3.211 8 O -0.959 6.959 9 O -0.947 6.947 10 C -0.711 4.711 11 C -0.023 4.023 12 C -0.048 4.048 13 C -0.061 4.061 14 C 0.311 3.689 15 F -0.205 7.205 16 F -0.154 7.154 17 F -0.163 7.163 18 F -0.148 7.148 19 F -0.167 7.167 20 C -0.041 4.041 21 C 0.303 3.697 22 O -0.653 6.653 23 O -0.635 6.635 24 H 0.061 0.939 25 H 0.074 0.926 26 H 0.115 0.885 27 H 0.092 0.908 28 H 0.079 0.921 29 H 0.083 0.917 30 H 0.096 0.904 31 H 0.135 0.865 32 H 0.263 0.737 33 H 0.217 0.783 34 H 0.267 0.733 35 H 0.233 0.767 36 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges -14.859 6.212 -7.701 17.852 hybrid contribution -1.919 -0.307 1.265 2.319 sum -16.778 5.906 -6.436 18.916 Atomic orbital electron populations 1.22929 0.79504 1.03860 1.00825 1.87857 1.21312 1.28528 1.95623 1.22602 0.91907 0.84933 1.01757 1.21426 0.94364 0.94756 1.03765 1.21665 0.97901 0.95301 0.85097 1.54994 1.85023 1.27399 1.17078 1.01767 0.73581 0.72558 0.73230 1.93587 1.84991 1.82332 1.35002 1.93656 1.49709 1.76223 1.75109 1.31536 1.11249 1.17806 1.10467 1.22247 1.04379 0.85733 0.89933 1.22429 0.83088 0.95485 1.03805 1.22756 1.02610 0.93260 0.87433 1.27525 0.43712 1.13398 0.84283 1.99999 1.77691 1.97179 1.45605 1.99918 1.94376 1.83942 1.37145 1.99921 1.69680 1.84267 1.62388 1.99918 1.92151 1.99206 1.23557 1.99922 1.65057 1.99151 1.52559 1.21177 0.84754 0.93457 1.04744 1.19378 0.89564 0.76490 0.84272 1.90631 1.78294 1.59882 1.36451 1.90618 1.65598 1.61264 1.46058 0.93899 0.92639 0.88462 0.90769 0.92083 0.91659 0.90376 0.86510 0.73729 0.78261 0.73346 0.76739 0.79978 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 413. 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 0.02 0.47 11.01 113.37 1.25 1.72 16 2 O -0.41 -10.94 10.70 -148.98 -1.59 -12.54 16 3 C 0.06 1.56 5.83 71.98 0.42 1.98 16 4 C -0.10 -3.42 5.16 30.59 0.16 -3.26 16 5 C 0.11 4.11 2.65 44.24 0.12 4.22 16 6 N -1.08 -35.29 4.43 -172.52 -0.76 -36.05 16 7 S 2.70 79.76 5.65 -56.49 -0.32 79.44 16 8 O -0.97 -31.91 17.28 -128.00 -2.21 -34.13 16 9 O -0.96 -35.75 17.05 -128.00 -2.18 -37.93 16 10 C -0.63 -11.05 5.82 22.27 0.13 -10.92 16 11 C 0.00 -0.04 8.88 22.27 0.20 0.15 16 12 C -0.03 -0.03 10.05 22.27 0.22 0.19 16 13 C -0.04 -0.28 8.62 22.27 0.19 -0.09 16 14 C 0.32 5.45 4.82 22.27 0.11 5.56 16 15 F -0.20 -7.91 16.66 44.97 0.75 -7.16 16 16 F -0.16 -4.29 15.32 44.97 0.69 -3.61 16 17 F -0.16 -5.15 15.30 44.97 0.69 -4.46 16 18 F -0.15 -4.02 15.31 44.97 0.69 -3.33 16 19 F -0.17 -5.53 15.32 44.97 0.69 -4.84 16 20 C -0.02 -0.42 8.10 22.27 0.18 -0.24 16 21 C 0.47 26.71 7.36 71.24 0.52 27.24 16 22 O -0.73 -47.39 18.00 19.07 0.34 -47.04 16 23 O -0.72 -46.93 17.36 19.04 0.33 -46.60 16 24 H 0.04 0.80 8.14 -2.39 -0.02 0.78 16 25 H 0.06 0.87 8.14 -2.38 -0.02 0.85 16 26 H 0.10 1.58 8.14 -2.39 -0.02 1.56 16 27 H 0.07 1.35 8.14 -2.39 -0.02 1.33 16 28 H 0.06 1.31 7.75 -2.39 -0.02 1.29 16 29 H 0.06 2.29 8.14 -2.39 -0.02 2.27 16 30 H 0.08 2.80 8.14 -2.39 -0.02 2.78 16 31 H 0.12 3.38 7.21 -2.39 -0.02 3.36 16 32 H 0.43 12.79 8.84 -96.75 -0.85 11.94 16 33 H 0.20 1.62 7.62 -2.91 -0.02 1.59 16 34 H 0.25 -2.49 8.06 -2.91 -0.02 -2.51 16 35 H 0.22 0.37 7.40 -2.91 -0.02 0.34 16 36 H 0.18 3.73 6.96 -2.91 -0.02 3.71 16 Total: -1.00 -101.89 349.36 -0.49 -102.38 By element: Atomic # 1 Polarization: 30.40 SS G_CDS: -1.09 Total: 29.30 kcal Atomic # 6 Polarization: 23.07 SS G_CDS: 3.50 Total: 26.57 kcal Atomic # 7 Polarization: -35.29 SS G_CDS: -0.76 Total: -36.05 kcal Atomic # 8 Polarization: -172.92 SS G_CDS: -5.32 Total: -178.24 kcal Atomic # 9 Polarization: -26.90 SS G_CDS: 3.50 Total: -23.40 kcal Atomic # 16 Polarization: 79.76 SS G_CDS: -0.32 Total: 79.44 kcal Total: -101.89 -0.49 -102.38 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. REAL300008098451.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 222.581 kcal (2) G-P(sol) polarization free energy of solvation -101.887 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 120.693 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.492 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -102.380 kcal (6) G-S(sol) free energy of system = (1) + (5) 120.201 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.53 seconds