Wall clock time and date at job start Mon Jan 13 2020 17:34:19 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 1.21921 * 1 3 3 O 1.21923 * 119.99716 * 2 1 4 4 C 1.50699 * 120.00399 * 179.72664 * 2 1 3 5 5 S 1.81396 * 109.47200 * 359.97438 * 4 2 1 6 6 C 1.81396 * 103.00213 * 179.97438 * 5 4 2 7 7 C 1.50705 * 109.47168 * 180.02562 * 6 5 4 8 8 O 1.21284 * 120.00074 * 0.02562 * 7 6 5 9 9 N 1.34776 * 119.99689 * 180.02562 * 7 6 5 10 10 C 1.39924 * 119.99496 * 175.36579 * 9 7 6 11 11 C 1.38843 * 120.07402 * 35.33373 * 10 9 7 12 12 C 1.38137 * 119.93146 * 180.02562 * 11 10 9 13 13 C 1.38261 * 120.06971 * 0.02562 * 12 11 10 14 14 C 1.38308 * 120.13824 * 359.97438 * 13 12 11 15 Xx 1.81001 * 119.96331 * 180.02562 * 14 13 12 16 15 F 8.96552 * 149.69537 * 144.53421 * 6 1 2 17 16 F 1.61008 * 89.99629 * 315.00274 * 15 14 13 18 17 F 1.60994 * 90.00231 * 135.00293 * 15 14 13 19 18 F 1.61002 * 89.99996 * 44.99772 * 15 14 13 20 19 F 1.60999 * 90.00179 * 225.00352 * 15 14 13 21 20 C 1.38091 * 120.07009 * 359.68458 * 14 13 12 22 21 H 1.09001 * 109.46993 * 119.99870 * 4 2 1 23 22 H 1.09003 * 109.47237 * 239.99674 * 4 2 1 24 23 H 1.08998 * 109.47303 * 300.00432 * 6 5 4 25 24 H 1.09000 * 109.46973 * 60.00330 * 6 5 4 26 25 H 0.97001 * 120.00213 * 355.35616 * 9 7 6 27 26 H 1.08003 * 120.03528 * 359.97438 * 11 10 9 28 27 H 1.08003 * 119.96494 * 179.97438 * 12 11 10 29 28 H 1.07997 * 119.93368 * 179.97438 * 13 12 11 30 29 H 1.08000 * 120.03402 * 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 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0062 5 16 0.7941 -2.6839 0.0136 6 6 1.8725 -4.1425 0.0196 7 6 1.0285 -5.3911 0.0255 8 8 -0.1813 -5.3054 0.0251 9 7 1.6183 -6.6030 0.0312 10 6 0.8382 -7.7600 0.1345 11 6 -0.4107 -7.8134 -0.4696 12 6 -1.1786 -8.9569 -0.3652 13 6 -0.7048 -10.0475 0.3403 14 6 0.5390 -9.9975 0.9432 15 9 1.7031 -12.7009 2.6852 16 9 -0.2806 -11.5875 2.5767 17 9 2.5902 -11.2689 1.1535 18 9 0.6734 -12.4015 0.6763 19 9 1.6362 -10.4550 3.0539 20 6 1.3143 -8.8598 0.8366 21 1 2.5994 -1.3670 -0.8835 22 1 2.5995 -1.3585 0.8965 23 1 2.5010 -4.1334 -0.8708 24 1 2.5022 -4.1250 0.9091 25 1 2.5834 -6.6731 -0.0365 26 1 -0.7820 -6.9614 -1.0198 27 1 -2.1504 -8.9989 -0.8346 28 1 -1.3071 -10.9403 0.4208 29 1 2.2853 -8.8212 1.3080 RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300000674682.mol2 30 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 17:34:19 Heat of formation + Delta-G solvation = 232.508968 kcal Electronic energy + Delta-G solvation = -25483.838903 eV Core-core repulsion = 20315.243736 eV Total energy + Delta-G solvation = -5168.595167 eV No. of doubly occupied orbitals = 57 Molecular weight (most abundant/longest-lived isotopes) = 318.036 amu Computer time = 13.75 seconds Orbital eigenvalues (eV) -42.13888 -41.49225 -40.32037 -40.24106 -40.03204 -40.02223 -39.91738 -39.75076 -36.38410 -35.70618 -33.14042 -31.90026 -31.71384 -30.18648 -24.36149 -23.77931 -22.07687 -21.30435 -19.46614 -18.74643 -18.17810 -17.84468 -17.45450 -17.27262 -16.95883 -16.57625 -16.09014 -15.81749 -15.11268 -14.96231 -14.84616 -14.23904 -13.91205 -13.68630 -12.86170 -12.80957 -12.02475 -11.94874 -11.90940 -11.84306 -10.95099 -10.93079 -10.90465 -10.79643 -10.77459 -10.56548 -10.52229 -10.36211 -10.20478 -10.03993 -9.92791 -9.74175 -9.57861 -9.41355 -9.15987 -8.56763 -8.43595 -5.69395 -2.72520 -2.24172 -0.92421 -0.85357 -0.17306 0.15466 0.88791 1.22957 2.38177 2.46086 2.52978 2.65683 3.10711 3.41222 3.60083 3.64469 3.73724 3.82149 3.85978 4.11063 4.16232 4.68485 4.78261 4.85853 5.18329 5.60728 5.67439 5.89885 6.51925 7.47842 7.61789 Molecular weight = 318.04amu Principal moments of inertia in cm(-1) A = 0.031732 B = 0.002615 C = 0.002527 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 882.171635 B =10705.141795 C =11079.166226 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.474 3.526 3 O -0.670 6.670 4 C -0.397 4.397 5 S 1.455 4.545 6 C -0.381 4.381 7 C 0.517 3.483 8 O -0.531 6.531 9 N -0.613 5.613 10 C 0.179 3.821 11 C -0.104 4.104 12 C -0.050 4.050 13 C -0.176 4.176 14 C 0.428 3.572 15 F -0.298 7.298 16 F -0.599 7.599 17 F -0.588 7.588 18 F -0.604 7.604 19 F -0.584 7.584 20 C -0.169 4.169 21 H 0.319 0.681 22 H 0.308 0.692 23 H 0.342 0.658 24 H 0.326 0.674 25 H 0.445 0.555 26 H 0.227 0.773 27 H 0.206 0.794 28 H 0.106 0.894 29 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.330 58.486 -21.475 62.392 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 -0.616 6.616 2 C 0.307 3.693 3 O -0.583 6.583 4 C -0.546 4.546 5 S 1.698 4.302 6 C -0.529 4.529 7 C 0.303 3.697 8 O -0.409 6.409 9 N -0.261 5.261 10 C 0.083 3.917 11 C -0.123 4.123 12 C -0.068 4.068 13 C -0.195 4.195 14 C 0.418 3.582 15 F -0.298 7.298 16 F -0.595 7.595 17 F -0.586 7.586 18 F -0.602 7.602 19 F -0.581 7.581 20 C -0.190 4.190 21 H 0.331 0.669 22 H 0.321 0.679 23 H 0.354 0.646 24 H 0.338 0.662 25 H 0.288 0.712 26 H 0.243 0.757 27 H 0.223 0.777 28 H 0.124 0.876 29 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 1.088 59.020 -21.445 62.805 hybrid contribution 2.648 -2.967 1.595 4.285 sum 3.736 56.054 -19.850 59.582 Atomic orbital electron populations 1.91028 1.17861 1.89619 1.63122 1.18383 0.86193 0.87089 0.77624 1.91039 1.73771 1.34306 1.59223 1.29976 1.13250 0.99895 1.11522 1.89565 1.04190 0.87801 0.48606 1.28444 1.11659 0.96192 1.16627 1.19948 0.88328 0.84191 0.77264 1.91053 1.14368 1.85967 1.49474 1.42896 1.12382 1.01850 1.68992 1.16721 0.93607 0.84761 0.96567 1.21857 0.91657 0.99429 0.99365 1.21618 1.02369 0.88006 0.94760 1.21931 0.94181 1.03083 1.00333 1.24808 0.89216 0.61601 0.82579 1.99921 1.99320 1.60261 1.70262 1.99884 1.76313 1.95289 1.88014 1.99872 1.84159 1.85772 1.88795 1.99900 1.99216 1.93787 1.67320 1.99885 1.89187 1.75708 1.93356 1.21094 1.03471 0.90678 1.03708 0.66859 0.67934 0.64574 0.66151 0.71239 0.75667 0.77749 0.87633 0.84876 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 440. 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 -0.70 -2.69 16.76 19.05 0.32 -2.37 15 2 C 0.47 -2.58 8.07 71.24 0.58 -2.01 15 3 O -0.67 -8.82 18.00 19.05 0.34 -8.47 15 4 C -0.40 16.00 6.50 71.24 0.46 16.47 15 5 S 1.46 -68.16 20.01 -56.49 -1.13 -69.29 15 6 C -0.38 19.43 6.43 71.24 0.46 19.89 15 7 C 0.52 -12.28 7.69 87.66 0.67 -11.61 15 8 O -0.53 8.17 13.32 -3.04 -0.04 8.13 15 9 N -0.61 3.95 5.34 -303.51 -1.62 2.33 15 10 C 0.18 3.57 6.29 38.15 0.24 3.81 15 11 C -0.10 -1.70 8.70 22.39 0.19 -1.51 15 12 C -0.05 -1.50 10.04 22.25 0.22 -1.28 15 13 C -0.18 -10.29 8.62 22.29 0.19 -10.10 15 14 C 0.43 31.16 4.82 22.25 0.11 31.26 15 15 F -0.30 -35.71 16.66 44.97 0.75 -34.96 15 16 F -0.60 -66.83 15.31 44.97 0.69 -66.14 15 17 F -0.59 -62.78 15.30 44.97 0.69 -62.09 15 18 F -0.60 -67.59 15.31 44.97 0.69 -66.90 15 19 F -0.58 -62.08 15.32 44.97 0.69 -61.39 15 20 C -0.17 -8.33 8.54 22.39 0.19 -8.14 15 21 H 0.32 -16.56 8.14 -2.39 -0.02 -16.58 15 22 H 0.31 -15.39 8.14 -2.39 -0.02 -15.41 15 23 H 0.34 -22.16 8.14 -2.39 -0.02 -22.18 15 24 H 0.33 -19.76 8.14 -2.39 -0.02 -19.78 15 25 H 0.45 -5.99 8.82 -92.71 -0.82 -6.81 15 26 H 0.23 0.14 6.24 -2.91 -0.02 0.12 15 27 H 0.21 3.73 8.06 -2.91 -0.02 3.70 15 28 H 0.11 7.35 7.39 -2.91 -0.02 7.33 15 29 H 0.13 7.26 7.39 -2.91 -0.02 7.24 15 Total: -1.00 -390.45 297.49 3.71 -386.74 By element: Atomic # 1 Polarization: -61.40 SS G_CDS: -0.98 Total: -62.38 kcal Atomic # 6 Polarization: 33.47 SS G_CDS: 3.32 Total: 36.79 kcal Atomic # 7 Polarization: 3.95 SS G_CDS: -1.62 Total: 2.33 kcal Atomic # 8 Polarization: -3.33 SS G_CDS: 0.62 Total: -2.71 kcal Atomic # 9 Polarization: -294.98 SS G_CDS: 3.50 Total: -291.48 kcal Atomic # 16 Polarization: -68.16 SS G_CDS: -1.13 Total: -69.29 kcal Total: -390.45 3.71 -386.74 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300000674682.mol2 30 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 619.250 kcal (2) G-P(sol) polarization free energy of solvation -390.454 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.795 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.714 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -386.741 kcal (6) G-S(sol) free energy of system = (1) + (5) 232.509 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.75 seconds