Wall clock time and date at job start Mon Jan 13 2020 22:47:45 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 1.21928 * 1 3 3 O 1.21918 * 120.00183 * 2 1 4 4 C 1.50700 * 119.99231 * 179.72793 * 2 1 3 5 5 C 1.55682 * 119.16476 * 8.49250 * 4 2 1 6 6 C 1.55990 * 81.46092 * 161.36568 * 5 4 2 7 7 C 1.54881 * 119.93135 * 105.96873 * 4 2 1 8 8 C 1.56752 * 106.36906 * 58.27423 * 6 5 4 9 9 N 1.49817 * 117.54474 * 233.18180 * 4 2 1 10 10 S 1.65596 * 129.94815 * 1.07130 * 9 4 2 11 11 O 1.42100 * 106.40153 * 20.42948 * 10 9 4 12 12 O 1.42096 * 106.40588 * 153.35417 * 10 9 4 13 13 C 1.76206 * 107.21754 * 266.89576 * 10 9 4 14 14 C 1.38239 * 119.99507 * 270.26999 * 13 10 9 15 15 C 1.38229 * 119.99763 * 179.97438 * 14 13 10 16 16 C 1.38238 * 120.00063 * 359.97438 * 15 14 13 17 Xx 1.81001 * 120.00023 * 179.97438 * 16 15 14 18 17 F 9.22444 * 155.66667 * 355.15172 * 2 1 3 19 18 F 1.61000 * 90.00251 * 134.99650 * 17 16 15 20 19 F 1.61008 * 90.00136 * 314.99802 * 17 16 15 21 20 F 1.61005 * 90.00020 * 224.99793 * 17 16 15 22 21 F 1.60996 * 90.00093 * 44.99767 * 17 16 15 23 22 C 1.38235 * 120.00210 * 359.95363 * 16 15 14 24 23 C 1.38227 * 120.00464 * 89.99623 * 13 10 9 25 24 H 1.08997 * 114.53674 * 274.51241 * 5 4 2 26 25 H 1.09004 * 114.53695 * 48.22359 * 5 4 2 27 26 H 1.09003 * 120.20353 * 197.35646 * 6 5 4 28 27 H 1.08999 * 114.44681 * 312.47214 * 7 4 2 29 28 H 1.08994 * 114.45529 * 85.91462 * 7 4 2 30 29 H 1.09007 * 111.44505 * 76.32789 * 8 6 5 31 30 H 1.08996 * 111.44934 * 201.31161 * 8 6 5 32 31 H 1.08000 * 120.00264 * 359.97438 * 14 13 10 33 32 H 1.08004 * 120.00197 * 179.97438 * 15 14 13 34 33 H 1.07999 * 119.99901 * 180.02562 * 23 16 15 35 34 H 1.08006 * 119.99627 * 0.20812 * 24 13 10 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0062 5 6 1.1874 -2.6353 -0.1883 6 6 2.6155 -3.1562 -0.5382 7 6 2.6787 -1.7960 -1.2819 8 6 3.5086 -2.8750 0.7189 9 7 3.0084 -1.5022 1.0705 10 16 3.4691 -0.4988 2.3046 11 8 2.3984 0.4148 2.4999 12 8 3.9742 -1.3362 3.3355 13 6 4.8339 0.4516 1.7222 14 6 6.1237 -0.0170 1.8890 15 6 7.1943 0.7282 1.4317 16 6 6.9751 1.9418 0.8071 17 9 9.6243 3.7873 -0.3212 18 9 7.5986 3.1886 -1.1742 19 9 9.1557 2.6473 1.5919 20 9 7.7206 4.2465 0.8384 21 9 9.0335 1.5895 -0.4206 22 6 5.6853 2.4097 0.6390 23 6 4.6145 1.6629 1.0936 24 1 0.7660 -3.0502 0.7274 25 1 0.4895 -2.6307 -1.0256 26 1 2.7399 -4.0965 -1.0752 27 1 2.0644 -1.7444 -2.1808 28 1 3.6863 -1.4044 -1.4214 29 1 3.3132 -3.5933 1.5153 30 1 4.5668 -2.8510 0.4588 31 1 6.2949 -0.9654 2.3766 32 1 8.2020 0.3623 1.5623 33 1 5.5141 3.3577 0.1506 34 1 3.6067 2.0285 0.9623 RHF calculation, no. of doubly occupied orbitals= 65 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007941467.mol2 35 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 22:47:45 Heat of formation + Delta-G solvation = 248.420834 kcal Electronic energy + Delta-G solvation = -33938.967898 eV Core-core repulsion = 28168.616770 eV Total energy + Delta-G solvation = -5770.351128 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 33.07 seconds Orbital eigenvalues (eV) -44.43392 -44.28660 -44.23925 -44.14380 -43.61801 -41.91869 -41.20454 -38.87173 -38.33994 -37.10485 -34.77095 -33.16697 -32.91412 -32.78631 -28.95560 -26.04654 -24.75493 -24.57660 -23.98883 -21.36533 -20.88067 -20.25637 -18.94051 -18.02783 -17.57004 -16.68392 -16.55488 -16.51258 -16.13262 -15.83088 -15.63013 -15.46089 -15.39238 -15.19320 -15.13585 -14.94407 -14.80170 -14.46645 -14.41339 -14.27043 -14.21553 -14.20118 -14.06751 -13.95699 -13.74597 -13.66409 -13.38910 -13.30806 -13.10455 -12.95988 -12.87326 -12.60911 -12.46779 -12.35089 -12.26671 -12.07079 -12.00097 -11.46561 -11.44436 -11.03152 -11.00591 -10.22453 -10.04568 -9.90393 -9.38993 -5.31118 -4.84700 -3.49009 -1.43963 -0.89653 -0.69597 1.29272 1.75502 2.45408 2.50109 2.70548 2.74221 3.03201 3.31393 3.34035 3.40599 3.62625 3.75282 3.77801 3.88251 4.00625 4.06368 4.16055 4.25610 4.45327 4.53466 4.69139 4.71012 4.82360 4.86592 4.95790 5.02672 5.13309 5.17052 5.34385 5.43906 8.17908 8.46719 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.015814 B = 0.003787 C = 0.003698 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1770.190067 B = 7392.482915 C = 7570.194681 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.730 6.730 2 C 0.501 3.499 3 O -0.700 6.700 4 C 0.061 3.939 5 C -0.128 4.128 6 C -0.094 4.094 7 C -0.135 4.135 8 C 0.122 3.878 9 N -1.000 6.000 10 S 2.723 3.277 11 O -0.965 6.965 12 O -0.947 6.947 13 C -0.671 4.671 14 C 0.062 3.938 15 C -0.116 4.116 16 C 0.390 3.610 17 F -0.206 7.206 18 F -0.163 7.163 19 F -0.155 7.155 20 F -0.167 7.167 21 F -0.151 7.151 22 C -0.130 4.130 23 C 0.057 3.943 24 H 0.061 0.939 25 H 0.095 0.905 26 H 0.164 0.836 27 H 0.086 0.914 28 H 0.079 0.921 29 H 0.103 0.897 30 H 0.122 0.878 31 H 0.239 0.761 32 H 0.220 0.780 33 H 0.190 0.810 34 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.787 -12.029 2.595 17.040 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 -0.647 6.647 2 C 0.338 3.662 3 O -0.616 6.616 4 C -0.028 4.028 5 C -0.167 4.167 6 C -0.113 4.113 7 C -0.173 4.173 8 C 0.000 4.000 9 N -0.842 5.842 10 S 2.813 3.187 11 O -0.956 6.956 12 O -0.937 6.937 13 C -0.755 4.755 14 C 0.045 3.955 15 C -0.134 4.134 16 C 0.384 3.616 17 F -0.206 7.206 18 F -0.162 7.162 19 F -0.154 7.154 20 F -0.166 7.166 21 F -0.150 7.150 22 C -0.149 4.149 23 C 0.039 3.961 24 H 0.080 0.920 25 H 0.113 0.887 26 H 0.181 0.819 27 H 0.105 0.895 28 H 0.098 0.902 29 H 0.121 0.879 30 H 0.140 0.860 31 H 0.255 0.745 32 H 0.237 0.763 33 H 0.207 0.793 34 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 11.250 -11.498 3.551 16.474 hybrid contribution 1.018 1.817 -1.123 2.366 sum 12.269 -9.680 2.429 15.815 Atomic orbital electron populations 1.90621 1.19929 1.90821 1.63371 1.18169 0.85743 0.86769 0.75516 1.90435 1.73767 1.35585 1.61799 1.24289 0.91226 0.98372 0.88950 1.24004 0.96775 0.94141 1.01768 1.24531 0.92858 0.98046 0.95824 1.24027 1.00596 0.97417 0.95304 1.23379 0.99739 0.79822 0.97035 1.59593 1.48400 1.29384 1.46823 1.01006 0.73140 0.72522 0.72076 1.93680 1.52815 1.64963 1.84110 1.93580 1.81648 1.67016 1.51483 1.31850 1.18375 1.10698 1.14546 1.21802 0.84223 0.99080 0.90431 1.22303 1.05431 0.88124 0.97517 1.28051 0.57442 0.79620 0.96449 2.00000 1.64527 1.63955 1.92109 1.99922 1.49238 1.85523 1.81499 1.99918 1.81819 1.64337 1.69290 1.99921 1.52633 1.64100 1.99942 1.99917 1.83495 1.34253 1.97285 1.21951 0.84341 1.05426 1.03134 1.21523 0.97693 0.89747 0.87162 0.92026 0.88693 0.81874 0.89504 0.90247 0.87894 0.86034 0.74527 0.76311 0.79346 0.80071 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 749. 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 -0.73 -49.17 17.60 19.03 0.33 -48.84 16 2 C 0.50 29.02 6.46 71.24 0.46 29.48 16 3 O -0.70 -41.76 14.53 24.96 0.36 -41.40 16 4 C 0.06 2.47 2.38 -0.25 0.00 2.47 16 5 C -0.13 -4.16 7.34 28.23 0.21 -3.96 16 6 C -0.09 -1.92 6.40 -11.74 -0.08 -1.99 16 7 C -0.13 -3.93 7.30 27.65 0.20 -3.73 16 8 C 0.12 2.29 7.53 86.95 0.65 2.94 16 9 N -1.00 -31.39 3.86 -464.79 -1.79 -33.18 16 10 S 2.72 87.54 5.89 -56.49 -0.33 87.21 16 11 O -0.97 -44.09 14.53 -120.32 -1.75 -45.84 16 12 O -0.95 -27.05 17.11 -128.00 -2.19 -29.24 16 13 C -0.67 -16.15 5.97 22.27 0.13 -16.01 16 14 C 0.06 0.85 9.52 22.27 0.21 1.06 16 15 C -0.12 -1.71 8.62 22.27 0.19 -1.52 16 16 C 0.39 9.14 4.82 22.27 0.11 9.25 16 17 F -0.21 -8.54 16.66 44.97 0.75 -7.80 16 18 F -0.16 -5.86 15.31 44.97 0.69 -5.17 16 19 F -0.16 -4.88 15.31 44.97 0.69 -4.20 16 20 F -0.17 -5.94 15.31 44.97 0.69 -5.26 16 21 F -0.15 -4.73 15.31 44.97 0.69 -4.05 16 22 C -0.13 -3.22 8.62 22.27 0.19 -3.03 16 23 C 0.06 1.61 9.38 22.27 0.21 1.82 16 24 H 0.06 2.01 8.14 -2.39 -0.02 1.99 16 25 H 0.09 3.17 7.86 -2.38 -0.02 3.15 16 26 H 0.16 1.86 8.14 -2.39 -0.02 1.84 16 27 H 0.09 2.59 7.86 -2.39 -0.02 2.57 16 28 H 0.08 2.07 8.10 -2.39 -0.02 2.05 16 29 H 0.10 1.55 8.14 -2.38 -0.02 1.53 16 30 H 0.12 1.21 8.14 -2.39 -0.02 1.19 16 31 H 0.24 1.01 7.62 -2.91 -0.02 0.99 16 32 H 0.22 1.89 7.40 -2.91 -0.02 1.87 16 33 H 0.19 4.52 7.40 -2.91 -0.02 4.50 16 34 H 0.18 6.58 5.64 -2.91 -0.02 6.57 16 Total: -1.00 -93.15 320.23 0.41 -92.74 By element: Atomic # 1 Polarization: 28.46 SS G_CDS: -0.22 Total: 28.24 kcal Atomic # 6 Polarization: 14.28 SS G_CDS: 2.49 Total: 16.77 kcal Atomic # 7 Polarization: -31.39 SS G_CDS: -1.79 Total: -33.18 kcal Atomic # 8 Polarization: -162.07 SS G_CDS: -3.24 Total: -165.31 kcal Atomic # 9 Polarization: -29.96 SS G_CDS: 3.50 Total: -26.46 kcal Atomic # 16 Polarization: 87.54 SS G_CDS: -0.33 Total: 87.21 kcal Total: -93.15 0.41 -92.74 kcal The number of atoms in the molecule is 34 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. REAL300007941467.mol2 35 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 341.158 kcal (2) G-P(sol) polarization free energy of solvation -93.152 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 248.006 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.415 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.737 kcal (6) G-S(sol) free energy of system = (1) + (5) 248.421 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 33.07 seconds