Wall clock time and date at job start Wed Jan 15 2020 12:58:33 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 1.53006 * 1 3 3 C 1.52997 * 109.47127 * 2 1 4 4 C 1.53001 * 109.47049 * 185.00237 * 3 2 1 5 5 N 1.46496 * 109.46907 * 180.02562 * 4 3 2 6 6 C 1.34783 * 119.99823 * 179.97438 * 5 4 3 7 7 O 1.21272 * 120.00057 * 0.02562 * 6 5 4 8 8 C 1.50703 * 119.99949 * 180.02562 * 6 5 4 9 Xx 1.80999 * 109.47175 * 180.02562 * 8 6 5 10 9 F 8.97931 * 149.72611 * 353.54894 * 2 1 3 11 10 F 1.61002 * 89.99877 * 225.00185 * 9 8 6 12 11 F 1.61004 * 90.00107 * 44.99840 * 9 8 6 13 12 F 1.61001 * 89.99568 * 315.00079 * 9 8 6 14 13 F 1.60992 * 90.00061 * 134.99977 * 9 8 6 15 14 N 1.46500 * 109.47249 * 120.00510 * 2 1 3 16 15 C 1.34770 * 120.00256 * 84.99846 * 15 2 1 17 16 O 1.21592 * 120.00149 * 359.97438 * 16 15 2 18 17 C 1.47511 * 120.00254 * 180.02562 * 16 15 2 19 18 N 1.31182 * 122.57712 * 0.28593 * 18 16 15 20 19 S 1.56195 * 108.93568 * 179.97438 * 19 18 16 21 20 N 1.69343 * 97.39927 * 0.02562 * 20 19 18 22 21 C 1.30927 * 106.29917 * 359.75127 * 21 20 19 23 22 O 1.35787 * 123.73818 * 180.02562 * 22 21 20 24 23 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 25 24 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 26 25 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 27 26 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 28 27 H 1.08998 * 109.47192 * 305.00392 * 3 2 1 29 28 H 1.08998 * 109.46934 * 65.00238 * 3 2 1 30 29 H 1.08998 * 109.47250 * 300.00119 * 4 3 2 31 30 H 1.08998 * 109.47252 * 60.00195 * 4 3 2 32 31 H 0.96998 * 120.00501 * 359.97438 * 5 4 3 33 32 H 1.09002 * 109.46710 * 299.99997 * 8 6 5 34 33 H 1.08998 * 109.47090 * 60.00200 * 8 6 5 35 34 H 0.97005 * 119.99374 * 264.99912 * 15 2 1 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 3.5649 1.4443 -0.1258 5 7 4.0532 2.8254 -0.1252 6 6 5.3742 3.0732 -0.2263 7 8 6.1585 2.1528 -0.3183 8 6 5.8767 4.4940 -0.2251 9 9 9.2848 4.4981 -0.5086 10 9 7.7756 5.6000 0.7942 11 9 7.5854 3.3923 -1.5422 12 9 7.7726 3.3241 0.7259 13 9 7.5883 5.6682 -1.4740 14 7 2.0184 -0.6907 1.1961 15 6 2.1471 -2.0322 1.1943 16 8 1.8575 -2.6694 0.2000 17 6 2.6383 -2.7278 2.3988 18 7 2.9590 -2.0916 3.5003 19 16 3.4353 -3.1304 4.5651 20 7 3.2443 -4.5194 3.6155 21 6 2.7928 -4.1125 2.4558 22 8 2.5135 -4.9457 1.4208 23 1 -0.3633 0.5138 0.8900 24 1 -0.3633 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 1.8934 -0.5139 -0.8900 27 1 1.6054 1.9815 -0.8417 28 1 1.7517 1.9297 0.9314 29 1 3.9995 0.9052 0.7160 30 1 3.8532 0.9570 -1.0572 31 1 3.4260 3.5617 -0.0520 32 1 5.4423 5.0336 -1.0667 33 1 5.5881 4.9806 0.7066 34 1 2.2491 -0.1824 1.9894 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032032772.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:58:33 Heat of formation + Delta-G solvation = 210.434332 kcal Electronic energy + Delta-G solvation = -31000.580347 eV Core-core repulsion = 25296.363503 eV Total energy + Delta-G solvation = -5704.216844 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 14.95 seconds Orbital eigenvalues (eV) -44.25525 -44.09400 -43.90945 -43.82511 -43.19869 -41.44341 -41.15671 -39.63243 -37.69452 -36.02346 -34.84075 -32.97207 -32.20269 -31.39796 -29.17428 -27.31672 -24.56848 -23.01857 -22.23951 -21.52884 -20.85669 -19.58483 -18.95026 -18.26122 -17.62153 -17.41125 -17.07342 -16.61437 -15.69734 -15.62187 -15.50759 -15.14346 -14.97136 -14.87899 -14.73889 -14.58040 -14.52412 -14.41049 -14.05864 -13.99951 -13.76168 -13.64180 -13.60410 -13.54819 -13.50002 -13.35772 -13.16230 -12.97225 -12.60658 -12.54605 -12.46614 -12.38273 -12.19416 -11.90340 -11.64882 -11.53611 -11.34294 -11.06023 -10.97378 -10.59587 -10.52201 -10.10574 -9.89521 -8.58789 -5.01436 -4.54620 -2.79371 -0.43228 0.75164 0.88304 1.13711 1.29966 1.57736 2.21144 2.49962 2.84702 3.09576 3.20822 3.68713 3.82258 3.89382 4.06105 4.14871 4.42104 4.44693 4.62413 4.63834 4.79345 4.84759 4.90581 5.08060 5.18235 5.36762 5.57413 5.96093 6.18932 6.60028 6.70977 7.07978 7.28700 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.013342 B = 0.002596 C = 0.002349 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2098.169172 B =10783.397749 C =11919.323216 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C 0.135 3.865 3 C -0.116 4.116 4 C 0.116 3.884 5 N -0.674 5.674 6 C 0.454 3.546 7 O -0.520 6.520 8 C 0.381 3.619 9 F -0.244 7.244 10 F -0.184 7.184 11 F -0.136 7.136 12 F -0.134 7.134 13 F -0.186 7.186 14 N -0.699 5.699 15 C 0.602 3.398 16 O -0.554 6.554 17 C -0.084 4.084 18 N -0.468 5.468 19 S 0.507 5.493 20 N -0.645 5.645 21 C 0.353 3.647 22 O -0.732 6.732 23 H 0.078 0.922 24 H 0.099 0.901 25 H 0.020 0.980 26 H 0.065 0.935 27 H 0.134 0.866 28 H 0.115 0.885 29 H 0.054 0.946 30 H 0.060 0.940 31 H 0.439 0.561 32 H 0.255 0.745 33 H 0.254 0.746 34 H 0.414 0.586 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.925 32.281 -1.762 33.062 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 -0.215 4.215 2 C 0.031 3.969 3 C -0.153 4.153 4 C -0.007 4.007 5 N -0.330 5.330 6 C 0.238 3.762 7 O -0.396 6.396 8 C 0.338 3.662 9 F -0.244 7.244 10 F -0.183 7.183 11 F -0.135 7.135 12 F -0.133 7.133 13 F -0.184 7.184 14 N -0.354 5.354 15 C 0.384 3.616 16 O -0.430 6.430 17 C -0.274 4.274 18 N -0.317 5.317 19 S 0.547 5.453 20 N -0.519 5.519 21 C 0.136 3.864 22 O -0.645 6.645 23 H 0.097 0.903 24 H 0.117 0.883 25 H 0.040 0.960 26 H 0.083 0.917 27 H 0.152 0.848 28 H 0.133 0.867 29 H 0.072 0.928 30 H 0.079 0.921 31 H 0.280 0.720 32 H 0.271 0.729 33 H 0.270 0.730 34 H 0.252 0.748 Dipole moment (debyes) X Y Z Total from point charges -6.144 30.985 -1.133 31.609 hybrid contribution 0.456 -0.715 -1.194 1.464 sum -5.688 30.270 -2.327 30.888 Atomic orbital electron populations 1.22136 0.93661 1.01279 1.04446 1.21166 0.95318 0.93229 0.87222 1.22052 0.91462 0.94061 1.07742 1.21521 0.95766 0.81097 1.02350 1.45389 1.04041 1.10760 1.72828 1.20932 0.84549 0.91305 0.79406 1.91112 1.55375 1.46105 1.47044 1.32603 0.19034 0.96991 1.17553 1.99999 1.99535 1.24944 1.99955 1.99916 1.94729 1.29807 1.93803 1.99922 1.89556 1.26721 1.97286 1.99923 1.90478 1.25037 1.97862 1.99916 1.93527 1.28147 1.96856 1.45795 1.67125 1.04328 1.18113 1.16925 0.77170 0.83124 0.84429 1.90779 1.50736 1.67241 1.34283 1.22679 1.15236 0.93591 0.95848 1.71943 1.15137 1.38341 1.06314 1.80994 1.54386 0.87511 1.22410 1.77080 1.40624 1.23394 1.10780 1.21229 0.85836 0.90284 0.89026 1.93845 1.71160 1.61130 1.38322 0.90305 0.88257 0.96033 0.91689 0.84829 0.86711 0.92784 0.92130 0.71956 0.72850 0.72998 0.74849 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 335. 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 -0.16 -2.74 9.48 71.98 0.68 -2.05 16 2 C 0.13 2.62 2.57 44.99 0.12 2.73 16 3 C -0.12 -0.55 4.87 30.59 0.15 -0.40 16 4 C 0.12 1.17 5.56 86.38 0.48 1.65 16 5 N -0.67 0.38 5.56 -463.07 -2.57 -2.19 16 6 C 0.45 3.18 7.15 87.66 0.63 3.81 16 7 O -0.52 -12.59 12.46 -3.01 -0.04 -12.63 16 8 C 0.38 -0.88 5.47 71.24 0.39 -0.49 16 9 F -0.24 -9.40 16.66 44.97 0.75 -8.65 16 10 F -0.18 -3.88 15.88 44.97 0.71 -3.17 16 11 F -0.14 -3.95 13.71 44.97 0.62 -3.34 16 12 F -0.13 -3.98 13.71 44.97 0.62 -3.37 16 13 F -0.19 -3.86 15.87 44.97 0.71 -3.14 16 14 N -0.70 -20.39 4.53 -445.73 -2.02 -22.40 16 15 C 0.60 28.02 7.77 86.69 0.67 28.69 16 16 O -0.55 -31.15 15.38 13.48 0.21 -30.95 16 17 C -0.08 -4.39 6.69 41.98 0.28 -4.11 16 18 N -0.47 -19.83 10.83 -77.88 -0.84 -20.68 16 19 S 0.51 21.11 24.20 -56.49 -1.37 19.74 16 20 N -0.65 -37.42 12.18 -177.21 -2.16 -39.58 16 21 C 0.35 22.63 8.19 85.12 0.70 23.33 16 22 O -0.73 -56.17 17.64 -73.67 -1.30 -57.47 16 23 H 0.08 1.04 8.14 -2.39 -0.02 1.02 16 24 H 0.10 1.03 8.14 -2.39 -0.02 1.01 16 25 H 0.02 0.58 8.14 -2.39 -0.02 0.56 16 26 H 0.06 1.67 7.58 -2.39 -0.02 1.66 16 27 H 0.13 -0.37 8.14 -2.39 -0.02 -0.39 16 28 H 0.11 -0.10 8.14 -2.39 -0.02 -0.11 16 29 H 0.05 0.96 7.75 -2.39 -0.02 0.94 16 30 H 0.06 0.95 8.14 -2.39 -0.02 0.93 16 31 H 0.44 -5.87 8.47 -92.71 -0.79 -6.65 16 32 H 0.26 -4.11 7.65 -2.39 -0.02 -4.13 16 33 H 0.25 -3.98 7.65 -2.39 -0.02 -4.00 16 34 H 0.41 9.90 8.09 -92.70 -0.75 9.15 16 Total: -1.00 -130.37 332.40 -4.31 -134.68 By element: Atomic # 1 Polarization: 1.70 SS G_CDS: -1.73 Total: -0.02 kcal Atomic # 6 Polarization: 49.07 SS G_CDS: 4.10 Total: 53.17 kcal Atomic # 7 Polarization: -77.26 SS G_CDS: -7.59 Total: -84.85 kcal Atomic # 8 Polarization: -99.92 SS G_CDS: -1.13 Total: -101.05 kcal Atomic # 9 Polarization: -25.08 SS G_CDS: 3.41 Total: -21.67 kcal Atomic # 16 Polarization: 21.11 SS G_CDS: -1.37 Total: 19.74 kcal Total: -130.37 -4.31 -134.68 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. REAL300032032772.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 345.111 kcal (2) G-P(sol) polarization free energy of solvation -130.369 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.742 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.307 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.677 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.434 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.95 seconds