Wall clock time and date at job start Mon Jan 13 2020 19:02:46 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 C 1.53006 * 109.46987 * 2 1 4 4 N 1.46495 * 109.47097 * 174.31881 * 3 2 1 5 5 C 1.46498 * 120.00377 * 86.13171 * 4 3 2 6 6 C 1.52999 * 109.47275 * 305.51408 * 5 4 3 7 7 C 1.50704 * 109.46660 * 65.51167 * 5 4 3 8 8 O 1.21915 * 120.00291 * 0.02562 * 7 5 4 9 9 O 1.21925 * 119.99679 * 180.02562 * 7 5 4 10 10 S 1.65599 * 119.99756 * 266.13235 * 4 3 2 11 11 O 1.42100 * 106.40425 * 203.54035 * 10 4 3 12 12 O 1.42104 * 106.40333 * 336.46284 * 10 4 3 13 13 C 1.76208 * 107.21836 * 90.00110 * 10 4 3 14 14 C 1.38237 * 119.99864 * 270.27455 * 13 10 4 15 15 C 1.38238 * 119.99607 * 180.02562 * 14 13 10 16 16 C 1.38230 * 120.00096 * 359.97354 * 15 14 13 17 Xx 1.80997 * 119.99851 * 179.97438 * 16 15 14 18 17 F 8.14930 * 116.07444 * 141.84317 * 2 1 3 19 18 F 1.60997 * 90.00093 * 135.00240 * 17 16 15 20 19 F 1.61005 * 90.00320 * 315.00291 * 17 16 15 21 20 F 1.60999 * 90.00418 * 225.00428 * 17 16 15 22 21 F 1.61000 * 89.99995 * 45.00146 * 17 16 15 23 22 C 1.38234 * 120.00379 * 359.95964 * 16 15 14 24 23 C 1.38231 * 120.00073 * 90.00095 * 13 10 4 25 24 H 1.09003 * 109.47034 * 180.02562 * 1 2 3 26 25 H 1.08994 * 109.47474 * 300.00314 * 1 2 3 27 26 H 1.09000 * 109.47147 * 60.00817 * 1 2 3 28 27 H 1.09005 * 109.46986 * 119.99632 * 2 1 3 29 28 H 1.08994 * 109.47474 * 239.99686 * 2 1 3 30 29 H 1.09001 * 109.46818 * 294.31882 * 3 2 1 31 30 H 1.08995 * 109.46673 * 54.31083 * 3 2 1 32 31 H 1.09003 * 109.47165 * 185.50706 * 5 4 3 33 32 H 1.09001 * 109.46883 * 66.96424 * 6 5 4 34 33 H 1.08998 * 109.47453 * 186.96667 * 6 5 4 35 34 H 1.09002 * 109.47016 * 306.96781 * 6 5 4 36 35 H 1.08000 * 119.99945 * 359.97438 * 14 13 10 37 36 H 1.08003 * 119.99744 * 179.97438 * 15 14 13 38 37 H 1.07994 * 120.00597 * 180.02562 * 23 16 15 39 38 H 1.08003 * 119.99746 * 0.20413 * 24 13 10 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 2.0400 1.4426 0.0000 4 7 3.4985 1.4449 0.1367 5 6 4.3459 1.3187 -1.0516 6 6 3.9483 0.0634 -1.8307 7 6 4.1661 2.5316 -1.9278 8 8 3.4015 3.4193 -1.5905 9 8 4.7854 2.6252 -2.9739 10 16 4.1895 1.5900 1.6347 11 8 5.4968 2.1059 1.4253 12 8 3.2254 2.2279 2.4612 13 6 4.3940 -0.0388 2.2749 14 6 3.3839 -0.6215 3.0173 15 6 3.5446 -1.8992 3.5200 16 6 4.7150 -2.5943 3.2797 17 9 5.1119 -5.7558 4.5223 18 9 5.5105 -4.7523 2.5192 19 9 4.3407 -3.7817 5.3579 20 9 6.4139 -3.8890 4.4226 21 9 3.4374 -4.6450 3.4545 22 6 5.7245 -2.0122 2.5361 23 6 5.5621 -0.7362 2.0299 24 1 -0.3633 -1.0277 0.0005 25 1 -0.3634 0.5138 0.8899 26 1 -0.3633 0.5137 -0.8901 27 1 1.8933 -0.5138 0.8901 28 1 1.8934 -0.5138 -0.8899 29 1 1.7621 1.9261 -0.9365 30 1 1.5958 1.9849 0.8346 31 1 5.3897 1.2420 -0.7471 32 1 2.9465 0.1923 -2.2406 33 1 4.6555 -0.0988 -2.6440 34 1 3.9593 -0.7977 -1.1624 35 1 2.4697 -0.0782 3.2054 36 1 2.7557 -2.3543 4.1004 37 1 6.6387 -2.5554 2.3480 38 1 6.3507 -0.2813 1.4488 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 REAL300008032771.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 19:02:46 Heat of formation + Delta-G solvation = 169.573018 kcal Electronic energy + Delta-G solvation = -35140.253400 eV Core-core repulsion = 29311.860217 eV Total energy + Delta-G solvation = -5828.393183 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 28.55 seconds Orbital eigenvalues (eV) -44.38987 -44.27555 -44.16088 -44.09883 -43.62111 -41.22207 -40.11738 -38.65725 -37.63767 -37.14639 -34.79962 -33.98308 -33.15583 -32.91101 -31.14966 -27.03936 -24.77008 -24.74261 -24.25358 -22.40216 -20.80323 -20.07306 -19.27173 -18.81041 -17.69993 -16.97577 -16.67555 -16.57697 -16.27073 -15.94431 -15.66163 -15.59066 -15.48414 -15.41362 -15.14607 -14.78995 -14.66552 -14.53608 -14.41182 -14.35425 -14.25963 -14.16830 -14.02411 -13.99651 -13.91323 -13.70866 -13.61392 -13.55262 -13.41114 -13.17140 -13.11870 -12.99658 -12.77917 -12.67272 -12.43849 -12.41357 -12.25388 -11.95362 -11.89938 -11.58004 -11.40086 -11.24614 -10.99015 -10.55273 -10.23614 -10.11475 -9.12564 -5.27614 -4.81993 -3.45207 -1.43920 -0.94711 -0.69604 1.29923 1.82961 2.46068 2.52632 2.69588 2.75033 3.09528 3.31965 3.41847 3.71673 3.77354 3.92230 4.03123 4.10033 4.18865 4.25593 4.34894 4.35958 4.42081 4.46871 4.50628 4.66839 4.83643 4.92043 4.94831 5.13270 5.17694 5.23966 5.32406 5.48032 5.56672 5.63601 8.12923 8.43148 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014642 B = 0.003554 C = 0.003463 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1911.872484 B = 7875.574476 C = 8083.574785 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C -0.150 4.150 3 C 0.114 3.886 4 N -0.962 5.962 5 C 0.090 3.910 6 C -0.133 4.133 7 C 0.466 3.534 8 O -0.718 6.718 9 O -0.741 6.741 10 S 2.694 3.306 11 O -0.972 6.972 12 O -0.956 6.956 13 C -0.667 4.667 14 C 0.053 3.947 15 C -0.118 4.118 16 C 0.391 3.609 17 F -0.203 7.203 18 F -0.160 7.160 19 F -0.163 7.163 20 F -0.166 7.166 21 F -0.157 7.157 22 C -0.121 4.121 23 C 0.051 3.949 24 H 0.074 0.926 25 H 0.067 0.933 26 H 0.044 0.956 27 H 0.083 0.917 28 H 0.076 0.924 29 H 0.061 0.939 30 H 0.093 0.907 31 H 0.108 0.892 32 H 0.051 0.949 33 H 0.062 0.938 34 H 0.099 0.901 35 H 0.223 0.777 36 H 0.215 0.785 37 H 0.209 0.791 38 H 0.212 0.788 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.733 -11.464 12.070 17.060 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 -0.209 4.209 2 C -0.188 4.188 3 C -0.011 4.011 4 N -0.800 5.800 5 C -0.018 4.018 6 C -0.192 4.192 7 C 0.304 3.696 8 O -0.635 6.635 9 O -0.659 6.659 10 S 2.784 3.216 11 O -0.963 6.963 12 O -0.947 6.947 13 C -0.752 4.752 14 C 0.035 3.965 15 C -0.135 4.135 16 C 0.386 3.614 17 F -0.203 7.203 18 F -0.159 7.159 19 F -0.162 7.162 20 F -0.165 7.165 21 F -0.155 7.155 22 C -0.138 4.138 23 C 0.033 3.967 24 H 0.093 0.907 25 H 0.086 0.914 26 H 0.064 0.936 27 H 0.102 0.898 28 H 0.094 0.906 29 H 0.079 0.921 30 H 0.111 0.889 31 H 0.126 0.874 32 H 0.070 0.930 33 H 0.081 0.919 34 H 0.117 0.883 35 H 0.239 0.761 36 H 0.231 0.769 37 H 0.226 0.774 38 H 0.229 0.771 Dipole moment (debyes) X Y Z Total from point charges -3.556 -10.308 12.230 16.385 hybrid contribution 0.416 -1.788 0.256 1.854 sum -3.140 -12.096 12.486 17.666 Atomic orbital electron populations 1.21725 0.94017 1.02791 1.02339 1.22293 0.97431 0.95216 1.03909 1.21543 0.77082 0.98311 1.04134 1.56933 1.14894 1.88171 1.20019 1.21789 0.94582 0.98796 0.86638 1.21956 1.01754 0.95185 1.00278 1.19427 0.79820 0.86165 0.84203 1.90581 1.47193 1.46343 1.79400 1.90626 1.58183 1.84880 1.32249 1.01947 0.73018 0.74211 0.72379 1.93584 1.40164 1.77058 1.85445 1.93560 1.61644 1.72344 1.67120 1.31780 1.02948 1.27061 1.13386 1.21628 0.99246 0.87458 0.88137 1.22287 0.97057 0.91469 1.02727 1.28019 0.97451 0.41554 0.94415 2.00000 1.87234 1.90417 1.42635 1.99921 1.97337 1.96583 1.22021 1.99921 1.98743 1.71629 1.45868 1.99921 1.71399 1.73644 1.71525 1.99920 1.65962 1.97238 1.52427 1.22223 1.01960 0.93516 0.96130 1.21546 0.96377 0.86443 0.92379 0.90748 0.91369 0.93650 0.89831 0.90589 0.92064 0.88891 0.87387 0.92956 0.91925 0.88260 0.76088 0.76879 0.77389 0.77106 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 536. 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 -0.15 -2.41 9.91 71.98 0.71 -1.70 16 2 C -0.15 -2.80 5.80 30.60 0.18 -2.62 16 3 C 0.11 3.35 4.72 86.38 0.41 3.76 16 4 N -0.96 -30.83 2.44 -497.29 -1.22 -32.04 16 5 C 0.09 3.55 3.07 44.25 0.14 3.68 16 6 C -0.13 -4.04 7.62 71.98 0.55 -3.49 16 7 C 0.47 27.35 7.15 71.24 0.51 27.86 16 8 O -0.72 -46.40 15.80 19.07 0.30 -46.10 16 9 O -0.74 -49.48 17.87 19.04 0.34 -49.14 16 10 S 2.69 71.66 5.68 -56.49 -0.32 71.34 16 11 O -0.97 -32.54 15.91 -128.00 -2.04 -34.58 16 12 O -0.96 -27.50 15.85 -128.00 -2.03 -29.53 16 13 C -0.67 -9.33 5.97 22.27 0.13 -9.20 16 14 C 0.05 0.46 8.23 22.27 0.18 0.64 16 15 C -0.12 -1.09 8.62 22.27 0.19 -0.90 16 16 C 0.39 5.87 4.82 22.27 0.11 5.98 16 17 F -0.20 -7.49 16.66 44.97 0.75 -6.74 16 18 F -0.16 -4.47 15.31 44.97 0.69 -3.78 16 19 F -0.16 -4.46 15.32 44.97 0.69 -3.77 16 20 F -0.17 -4.68 15.32 44.97 0.69 -4.00 16 21 F -0.16 -4.23 15.31 44.97 0.69 -3.54 16 22 C -0.12 -1.32 8.62 22.27 0.19 -1.13 16 23 C 0.05 0.55 9.52 22.27 0.21 0.76 16 24 H 0.07 0.92 8.14 -2.39 -0.02 0.90 16 25 H 0.07 0.94 8.14 -2.39 -0.02 0.92 16 26 H 0.04 0.86 8.14 -2.39 -0.02 0.84 16 27 H 0.08 0.97 6.79 -2.38 -0.02 0.96 16 28 H 0.08 1.48 5.20 -2.39 -0.01 1.47 16 29 H 0.06 2.35 6.68 -2.39 -0.02 2.34 16 30 H 0.09 2.53 6.94 -2.39 -0.02 2.51 16 31 H 0.11 3.88 7.02 -2.39 -0.02 3.86 16 32 H 0.05 1.67 6.65 -2.39 -0.02 1.65 16 33 H 0.06 2.01 8.14 -2.39 -0.02 1.99 16 34 H 0.10 1.94 7.74 -2.39 -0.02 1.92 16 35 H 0.22 0.72 7.62 -2.91 -0.02 0.70 16 36 H 0.21 1.18 7.40 -2.91 -0.02 1.16 16 37 H 0.21 1.71 7.40 -2.91 -0.02 1.68 16 38 H 0.21 1.63 7.62 -2.91 -0.02 1.61 16 Total: -1.00 -95.51 345.15 1.78 -93.73 By element: Atomic # 1 Polarization: 24.77 SS G_CDS: -0.28 Total: 24.49 kcal Atomic # 6 Polarization: 20.13 SS G_CDS: 3.51 Total: 23.64 kcal Atomic # 7 Polarization: -30.83 SS G_CDS: -1.22 Total: -32.04 kcal Atomic # 8 Polarization: -155.92 SS G_CDS: -3.42 Total: -159.34 kcal Atomic # 9 Polarization: -25.33 SS G_CDS: 3.50 Total: -21.83 kcal Atomic # 16 Polarization: 71.66 SS G_CDS: -0.32 Total: 71.34 kcal Total: -95.51 1.78 -93.73 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. REAL300008032771.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 263.306 kcal (2) G-P(sol) polarization free energy of solvation -95.510 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.795 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.778 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.733 kcal (6) G-S(sol) free energy of system = (1) + (5) 169.573 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.56 seconds