Wall clock time and date at job start Mon Jan 13 2020 19:20:36 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 1.53000 * 1 3 3 N 1.46492 * 109.47407 * 2 1 4 4 C 1.46507 * 120.00311 * 86.16696 * 3 2 1 5 5 C 1.52997 * 109.46829 * 305.58895 * 4 3 2 6 6 C 1.50702 * 109.46840 * 65.58771 * 4 3 2 7 7 O 1.21918 * 119.99819 * 0.02562 * 6 4 3 8 8 O 1.21916 * 120.00062 * 180.02562 * 6 4 3 9 9 S 1.65605 * 120.00113 * 266.16881 * 3 2 1 10 10 O 1.42098 * 106.40069 * 203.53728 * 9 3 2 11 11 O 1.42103 * 106.39931 * 336.45817 * 9 3 2 12 12 C 1.76202 * 107.21896 * 89.99908 * 9 3 2 13 13 C 1.38211 * 119.99702 * 270.27760 * 12 9 3 14 14 C 1.38261 * 119.99634 * 180.02562 * 13 12 9 15 15 C 1.38215 * 120.00324 * 359.97438 * 14 13 12 16 16 C 1.38259 * 119.99506 * 359.97438 * 15 14 13 17 Xx 1.80998 * 119.99728 * 179.97438 * 16 15 14 18 17 F 8.59319 * 71.78545 * 351.94862 * 2 1 3 19 18 F 1.61004 * 90.00023 * 315.00217 * 17 16 15 20 19 F 1.60991 * 90.00179 * 135.00350 * 17 16 15 21 20 F 1.61001 * 89.99996 * 45.00163 * 17 16 15 22 21 F 1.61005 * 90.00205 * 225.00604 * 17 16 15 23 22 C 1.38207 * 120.00320 * 359.82107 * 16 15 14 24 23 H 1.08999 * 109.47225 * 173.74511 * 1 2 3 25 24 H 1.09008 * 109.47187 * 293.74673 * 1 2 3 26 25 H 1.08997 * 109.46934 * 53.74430 * 1 2 3 27 26 H 1.08999 * 109.46939 * 120.00236 * 2 1 3 28 27 H 1.09002 * 109.46835 * 239.99904 * 2 1 3 29 28 H 1.08999 * 109.47003 * 185.59076 * 4 3 2 30 29 H 1.08994 * 109.47402 * 306.47254 * 5 4 3 31 30 H 1.09008 * 109.47192 * 66.47387 * 5 4 3 32 31 H 1.08999 * 109.46940 * 186.46663 * 5 4 3 33 32 H 1.08001 * 120.00333 * 359.97438 * 13 12 9 34 33 H 1.08004 * 119.99497 * 179.97438 * 14 13 12 35 34 H 1.07990 * 120.00122 * 179.97438 * 15 14 13 36 35 H 1.08001 * 120.00113 * 180.02562 * 23 16 15 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 7 2.0184 1.3811 0.0000 4 6 2.1826 2.1001 1.2659 5 6 0.8675 2.0645 2.0469 6 6 3.2680 1.4433 2.0794 7 8 3.8506 0.4657 1.6420 8 8 3.5635 1.8895 3.1748 9 16 2.3848 2.1299 -1.4310 10 8 3.3071 3.1645 -1.1178 11 8 2.6643 1.0958 -2.3647 12 6 0.9170 2.9255 -1.9941 13 6 0.0306 2.2450 -2.8075 14 6 -1.1209 2.8695 -3.2498 15 6 -1.3859 4.1741 -2.8782 16 6 -0.4997 4.8544 -2.0637 17 9 -1.1560 8.0822 -1.1433 18 9 -1.2576 6.9113 -3.0949 19 9 -0.4353 6.2150 -0.0606 20 9 -2.3722 6.1621 -1.2562 21 9 0.6794 6.9642 -1.8992 22 6 0.6492 4.2288 -1.6181 23 1 -0.3633 -1.0215 -0.1120 24 1 -0.3634 0.4139 0.9407 25 1 -0.3633 0.6077 -0.8287 26 1 1.8933 -0.5139 0.8900 27 1 1.8933 -0.5139 -0.8900 28 1 2.4567 3.1353 1.0629 29 1 0.0598 2.4342 1.4154 30 1 0.6522 1.0396 2.3495 31 1 0.9537 2.6941 2.9325 32 1 0.2379 1.2257 -3.0982 33 1 -1.8132 2.3378 -3.8857 34 1 -2.2851 4.6620 -3.2241 35 1 1.3412 4.7601 -0.9815 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008084455.mol2 36 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 19:20:36 Heat of formation + Delta-G solvation = 203.303764 kcal Electronic energy + Delta-G solvation = -33414.610747 eV Core-core repulsion = 27743.217858 eV Total energy + Delta-G solvation = -5671.392889 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 21.90 seconds Orbital eigenvalues (eV) -43.61699 -41.59837 -40.73616 -40.17762 -40.07344 -40.01352 -39.96496 -39.93031 -39.50208 -38.46849 -37.99012 -33.99464 -32.95100 -32.03744 -31.70152 -26.67551 -25.14414 -24.56611 -23.74194 -22.97320 -21.43408 -20.14384 -19.46555 -19.21928 -18.65884 -18.60565 -17.73544 -17.51719 -17.03791 -16.25741 -15.82984 -15.41148 -15.37541 -14.81521 -14.70361 -14.41444 -14.19719 -14.14478 -13.98919 -13.87864 -13.78210 -13.72678 -13.61236 -13.28363 -12.79170 -12.52453 -12.12605 -12.07702 -12.03259 -12.00617 -11.29251 -11.00257 -10.92430 -10.78983 -10.67447 -10.42827 -10.25287 -9.99216 -9.92548 -9.66858 -9.59731 -9.20538 -8.59163 -8.48831 -5.61908 -2.75334 -2.27402 -1.01949 -0.84453 -0.10354 -0.08204 0.24147 0.59071 1.33608 1.69800 1.99578 2.14821 2.33958 2.55379 3.11219 3.37212 3.47465 3.53485 3.55617 3.73089 3.82603 4.04133 4.04922 4.11418 4.13200 4.25319 4.35649 4.53307 4.66244 4.77108 4.81907 4.86447 4.89443 5.30475 5.36405 5.37708 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.013939 B = 0.004793 C = 0.004301 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2008.234141 B = 5840.343736 C = 6509.078456 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.186 4.186 2 C 0.029 3.971 3 N -0.740 5.740 4 C 0.191 3.809 5 C -0.169 4.169 6 C 0.548 3.452 7 O -0.292 6.292 8 O -0.315 6.315 9 S 2.670 3.330 10 O -0.920 6.920 11 O -0.854 6.854 12 C -0.651 4.651 13 C -0.008 4.008 14 C -0.070 4.070 15 C -0.094 4.094 16 C 0.395 3.605 17 F -0.278 7.278 18 F -0.607 7.607 19 F -0.557 7.557 20 F -0.590 7.590 21 F -0.600 7.600 22 C -0.053 4.053 23 H 0.143 0.857 24 H 0.101 0.899 25 H 0.080 0.920 26 H 0.189 0.811 27 H 0.177 0.823 28 H 0.231 0.769 29 H 0.168 0.832 30 H 0.171 0.829 31 H 0.150 0.850 32 H 0.247 0.753 33 H 0.225 0.775 34 H 0.124 0.876 35 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.311 -51.115 11.308 54.272 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 -0.244 4.244 2 C -0.092 4.092 3 N -0.577 5.577 4 C 0.054 3.946 5 C -0.225 4.225 6 C 0.353 3.647 7 O -0.180 6.180 8 O -0.201 6.201 9 S 2.761 3.239 10 O -0.910 6.910 11 O -0.844 6.844 12 C -0.737 4.737 13 C -0.026 4.026 14 C -0.088 4.088 15 C -0.113 4.113 16 C 0.383 3.617 17 F -0.278 7.278 18 F -0.602 7.602 19 F -0.555 7.555 20 F -0.588 7.588 21 F -0.598 7.598 22 C -0.073 4.073 23 H 0.161 0.839 24 H 0.120 0.880 25 H 0.099 0.901 26 H 0.206 0.794 27 H 0.195 0.805 28 H 0.247 0.753 29 H 0.185 0.815 30 H 0.189 0.811 31 H 0.168 0.832 32 H 0.263 0.737 33 H 0.241 0.759 34 H 0.142 0.858 35 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges 15.713 -51.448 11.289 54.965 hybrid contribution -0.887 3.470 0.224 3.588 sum 14.826 -47.978 11.513 51.519 Atomic orbital electron populations 1.23065 0.85452 1.09125 1.06740 1.24494 0.98129 0.72951 1.13583 1.61822 1.45348 1.26903 1.23626 1.27805 0.86369 0.96765 0.83657 1.24131 0.82544 1.11178 1.04652 1.21783 0.77231 0.81855 0.83820 1.91364 1.34293 1.29677 1.62674 1.91465 1.52673 1.62345 1.13640 1.03852 0.72897 0.73859 0.73277 1.93789 1.58092 1.57042 1.82082 1.93751 1.80307 1.55100 1.55250 1.30411 1.24694 1.00499 1.18065 1.21973 0.88797 1.02614 0.89245 1.22024 0.99973 0.87361 0.99471 1.22412 0.99985 0.95813 0.93059 1.24986 0.94200 0.48775 0.93715 1.99919 1.95089 1.34235 1.98520 1.99888 1.95954 1.88374 1.75953 1.99862 1.94589 1.81560 1.79480 1.99899 1.88573 1.80294 1.89986 1.99894 1.68563 1.92835 1.98466 1.20856 0.94068 0.92895 0.99434 0.83856 0.88024 0.90124 0.79440 0.80539 0.75299 0.81496 0.81127 0.83217 0.73713 0.75887 0.85811 0.83753 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 487. 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 -0.19 3.38 9.77 71.98 0.70 4.09 16 2 C 0.03 -0.51 5.43 86.38 0.47 -0.04 16 3 N -0.74 5.31 2.44 -497.29 -1.22 4.10 16 4 C 0.19 -1.27 3.07 44.24 0.14 -1.14 16 5 C -0.17 1.97 7.62 71.98 0.55 2.52 16 6 C 0.55 -2.90 7.15 71.24 0.51 -2.39 16 7 O -0.29 1.41 15.80 19.06 0.30 1.71 16 8 O -0.32 -0.29 17.87 19.07 0.34 0.05 16 9 S 2.67 17.53 5.68 -56.49 -0.32 17.21 16 10 O -0.92 -16.01 15.91 -128.00 -2.04 -18.05 16 11 O -0.85 -2.66 15.85 -128.00 -2.03 -4.69 16 12 C -0.65 -13.08 5.97 22.27 0.13 -12.94 16 13 C -0.01 -0.09 8.22 22.27 0.18 0.09 16 14 C -0.07 -1.58 10.05 22.27 0.22 -1.36 16 15 C -0.09 -4.72 8.62 22.27 0.19 -4.53 16 16 C 0.39 25.96 4.82 22.27 0.11 26.07 16 17 F -0.28 -31.53 16.66 44.97 0.75 -30.78 16 18 F -0.61 -64.58 15.32 44.97 0.69 -63.89 16 19 F -0.56 -53.33 15.30 44.97 0.69 -52.64 16 20 F -0.59 -60.00 15.31 44.97 0.69 -59.31 16 21 F -0.60 -62.10 15.32 44.97 0.69 -61.41 16 22 C -0.05 -2.41 8.10 22.27 0.18 -2.23 16 23 H 0.14 -3.19 8.14 -2.39 -0.02 -3.21 16 24 H 0.10 -2.02 5.23 -2.38 -0.01 -2.03 16 25 H 0.08 -1.16 6.78 -2.39 -0.02 -1.18 16 26 H 0.19 -4.61 6.69 -2.39 -0.02 -4.62 16 27 H 0.18 -3.70 6.94 -2.39 -0.02 -3.71 16 28 H 0.23 -0.85 7.02 -2.39 -0.02 -0.86 16 29 H 0.17 -1.42 7.78 -2.39 -0.02 -1.44 16 30 H 0.17 -3.82 6.61 -2.38 -0.02 -3.84 16 31 H 0.15 -1.62 8.14 -2.39 -0.02 -1.64 16 32 H 0.25 -1.46 7.62 -2.91 -0.02 -1.48 16 33 H 0.22 2.06 8.06 -2.91 -0.02 2.03 16 34 H 0.12 7.46 7.40 -2.92 -0.02 7.44 16 35 H 0.14 7.35 6.96 -2.91 -0.02 7.33 16 Total: -1.00 -268.47 323.66 1.69 -266.77 By element: Atomic # 1 Polarization: -6.97 SS G_CDS: -0.24 Total: -7.21 kcal Atomic # 6 Polarization: 4.75 SS G_CDS: 3.39 Total: 8.13 kcal Atomic # 7 Polarization: 5.31 SS G_CDS: -1.22 Total: 4.10 kcal Atomic # 8 Polarization: -17.54 SS G_CDS: -3.42 Total: -20.97 kcal Atomic # 9 Polarization: -271.53 SS G_CDS: 3.50 Total: -268.03 kcal Atomic # 16 Polarization: 17.53 SS G_CDS: -0.32 Total: 17.21 kcal Total: -268.47 1.69 -266.77 kcal The number of atoms in the molecule is 35 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. REAL300008084455.mol2 36 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 470.078 kcal (2) G-P(sol) polarization free energy of solvation -268.466 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.612 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.692 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -266.775 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.304 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.91 seconds