Wall clock time and date at job start Wed Jan 15 2020 15:12:52 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 H 1.09000 * 109.47050 * 2 1 4 4 C 1.52997 * 109.47164 * 120.00004 * 2 1 3 5 5 C 1.52996 * 109.46894 * 184.99623 * 4 2 1 6 6 N 1.46505 * 109.46918 * 179.97438 * 5 4 2 7 7 C 1.34782 * 119.99770 * 180.02562 * 6 5 4 8 8 O 1.21585 * 120.00181 * 0.02562 * 7 6 5 9 9 C 1.47515 * 119.99576 * 179.97438 * 7 6 5 10 10 N 1.31173 * 122.58165 * 0.29437 * 9 7 6 11 11 S 1.56194 * 108.93525 * 179.97438 * 10 9 7 12 12 N 1.69349 * 97.39897 * 359.97438 * 11 10 9 13 13 C 1.30918 * 106.29469 * 359.74960 * 12 11 10 14 14 O 1.35797 * 123.73213 * 179.97438 * 13 12 11 15 15 N 1.46500 * 109.46998 * 240.00054 * 2 1 3 16 16 C 1.34770 * 119.99955 * 84.99585 * 15 2 1 17 17 O 1.21279 * 120.00155 * 0.02562 * 16 15 2 18 18 C 1.50699 * 119.99961 * 180.02562 * 16 15 2 19 Xx 1.81006 * 109.47324 * 180.02562 * 18 16 15 20 19 F 6.49543 * 100.95312 * 283.31651 * 2 1 3 21 20 F 1.60999 * 89.99869 * 315.00095 * 19 18 16 22 21 F 1.60995 * 90.00006 * 134.99790 * 19 18 16 23 22 F 1.61005 * 89.99680 * 44.99923 * 19 18 16 24 23 F 1.60996 * 90.00196 * 225.00056 * 19 18 16 25 24 H 1.09001 * 109.47002 * 299.99734 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.00171 * 1 2 3 27 26 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 28 27 H 1.08994 * 109.47510 * 305.00071 * 4 2 1 29 28 H 1.09001 * 109.47096 * 64.99934 * 4 2 1 30 29 H 1.08998 * 109.47867 * 299.99927 * 5 4 2 31 30 H 1.08993 * 109.47122 * 60.00537 * 5 4 2 32 31 H 0.96994 * 120.00434 * 0.02562 * 6 5 4 33 32 H 0.96997 * 120.00110 * 265.00363 * 15 2 1 34 33 H 1.09002 * 109.47098 * 300.00283 * 18 16 15 35 34 H 1.08999 * 109.47446 * 60.00244 * 18 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 1.5301 0.0000 0.0000 3 1 1.8934 1.0277 0.0000 4 6 2.0401 -0.7212 1.2492 5 6 3.5649 -0.6133 1.3135 6 7 4.0532 -1.3034 2.5101 7 6 5.3741 -1.3387 2.7757 8 8 6.1603 -0.7974 2.0227 9 6 5.8657 -2.0331 3.9808 10 7 5.0634 -2.6373 4.8246 11 16 5.9152 -3.2618 5.9753 12 7 7.4343 -2.7621 5.4180 13 6 7.2196 -2.1036 4.3070 14 8 8.2055 -1.5427 3.5603 15 7 2.0184 -0.6906 -1.1962 16 6 2.1470 -0.0183 -2.3571 17 8 1.8589 1.1585 -2.4115 18 6 2.6487 -0.7288 -3.5877 19 9 2.7642 1.4688 -6.2056 20 9 1.2526 0.9883 -4.5729 21 9 4.1681 -0.1194 -5.3733 22 9 3.3915 1.5366 -4.0173 23 9 2.0292 -0.6677 -5.9289 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.6055 -0.2618 2.1369 28 1 1.7517 -1.7715 1.2056 29 1 3.9995 -1.0728 0.4259 30 1 3.8532 0.4369 1.3572 31 1 3.4259 -1.7349 3.1111 32 1 2.2490 -1.6317 -1.1527 33 1 3.6479 -1.1214 -3.3986 34 1 1.9758 -1.5506 -3.8326 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 REAL300032973584.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 15:12:52 Heat of formation + Delta-G solvation = 211.958140 kcal Electronic energy + Delta-G solvation = -30923.412526 eV Core-core repulsion = 25219.261759 eV Total energy + Delta-G solvation = -5704.150767 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 19.14 seconds Orbital eigenvalues (eV) -44.27099 -44.11059 -43.89403 -43.80765 -43.20306 -41.46903 -41.19318 -39.45273 -37.87924 -35.82073 -34.69356 -33.51441 -32.25210 -30.55795 -29.73343 -27.25421 -24.52616 -22.62336 -22.23063 -21.93873 -20.81382 -19.52876 -18.97346 -18.33292 -17.69470 -17.28866 -16.81572 -16.72133 -15.85681 -15.55894 -15.51294 -15.12011 -15.00294 -14.82446 -14.75045 -14.52540 -14.47364 -14.32112 -14.08178 -13.99661 -13.85676 -13.69267 -13.62109 -13.57685 -13.45175 -13.34333 -13.15143 -13.04757 -12.57756 -12.49665 -12.44266 -12.35798 -12.17371 -11.96173 -11.65625 -11.51444 -11.31955 -11.05508 -10.98644 -10.56657 -10.52845 -10.09015 -9.86565 -8.55439 -5.01890 -4.54957 -2.84265 -0.40185 0.78600 0.86124 1.16055 1.33534 1.59381 2.18196 2.52067 2.85045 3.07168 3.16215 3.68041 3.75380 3.93347 4.04444 4.16760 4.39883 4.41521 4.60789 4.64598 4.68792 4.89785 4.94284 5.12312 5.24929 5.35351 5.45348 5.93038 6.22154 6.61352 6.63158 7.11654 7.28358 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.017816 B = 0.002267 C = 0.002099 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1571.258227 B =12347.738098 C =13337.651142 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.159 4.159 2 C 0.153 3.847 3 H 0.077 0.923 4 C -0.123 4.123 5 C 0.111 3.889 6 N -0.700 5.700 7 C 0.600 3.400 8 O -0.556 6.556 9 C -0.084 4.084 10 N -0.466 5.466 11 S 0.512 5.488 12 N -0.646 5.646 13 C 0.353 3.647 14 O -0.733 6.733 15 N -0.683 5.683 16 C 0.463 3.537 17 O -0.508 6.508 18 C 0.374 3.626 19 F -0.243 7.243 20 F -0.126 7.126 21 F -0.193 7.193 22 F -0.133 7.133 23 F -0.188 7.188 24 H 0.080 0.920 25 H 0.046 0.954 26 H 0.087 0.913 27 H 0.107 0.893 28 H 0.116 0.884 29 H 0.073 0.927 30 H 0.047 0.953 31 H 0.418 0.582 32 H 0.432 0.568 33 H 0.239 0.761 34 H 0.255 0.745 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -24.054 -7.403 -6.991 26.121 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 -0.217 4.217 2 C 0.049 3.951 3 H 0.095 0.905 4 C -0.160 4.160 5 C -0.012 4.012 6 N -0.355 5.355 7 C 0.382 3.618 8 O -0.432 6.432 9 C -0.273 4.273 10 N -0.316 5.316 11 S 0.552 5.448 12 N -0.520 5.520 13 C 0.136 3.864 14 O -0.646 6.646 15 N -0.340 5.340 16 C 0.247 3.753 17 O -0.384 6.384 18 C 0.331 3.669 19 F -0.243 7.243 20 F -0.125 7.125 21 F -0.192 7.192 22 F -0.132 7.132 23 F -0.187 7.187 24 H 0.099 0.901 25 H 0.065 0.935 26 H 0.106 0.894 27 H 0.125 0.875 28 H 0.134 0.866 29 H 0.091 0.909 30 H 0.065 0.935 31 H 0.255 0.745 32 H 0.273 0.727 33 H 0.256 0.744 34 H 0.271 0.729 Dipole moment (debyes) X Y Z Total from point charges -23.784 -6.986 -6.208 25.554 hybrid contribution 0.845 1.198 -1.614 2.180 sum -22.939 -5.788 -7.822 24.918 Atomic orbital electron populations 1.22142 0.92476 1.04177 1.02918 1.21087 0.95485 0.96990 0.81516 0.90485 1.22094 0.91341 1.04490 0.98116 1.21592 0.95829 0.96663 0.87067 1.45564 1.05103 1.57001 1.27823 1.16947 0.83315 0.78921 0.82630 1.90793 1.57057 1.46266 1.49107 1.22592 0.91876 1.11111 1.01734 1.71941 1.37980 1.12975 1.08686 1.81013 0.90218 1.47716 1.25869 1.77086 1.19809 1.34197 1.20873 1.21226 0.91305 0.86622 0.87207 1.93856 1.48139 1.62926 1.59656 1.45842 1.65847 1.15617 1.06665 1.20681 0.80406 0.88810 0.85414 1.91054 1.47824 1.16526 1.82992 1.32633 1.15200 0.64050 0.55063 1.99999 1.91157 1.66576 1.66602 1.99920 1.80834 1.81783 1.49965 1.99919 1.77603 1.51183 1.90463 1.99921 1.96279 1.75611 1.41348 1.99918 1.98755 1.37240 1.82761 0.90137 0.93468 0.89412 0.87494 0.86559 0.90889 0.93475 0.74473 0.72722 0.74438 0.72867 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 477. 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 -0.64 9.48 71.98 0.68 0.04 16 2 C 0.15 0.86 2.57 44.99 0.12 0.98 16 3 H 0.08 0.93 7.58 -2.39 -0.02 0.91 16 4 C -0.12 -0.65 4.87 30.59 0.15 -0.50 16 5 C 0.11 1.97 5.56 86.38 0.48 2.45 16 6 N -0.70 -18.61 5.55 -466.30 -2.59 -21.20 16 7 C 0.60 26.24 7.81 86.69 0.68 26.92 16 8 O -0.56 -29.86 15.72 13.50 0.21 -29.64 16 9 C -0.08 -4.11 6.69 41.98 0.28 -3.83 16 10 N -0.47 -18.19 10.83 -77.91 -0.84 -19.03 16 11 S 0.51 19.65 24.20 -56.49 -1.37 18.29 16 12 N -0.65 -35.57 12.18 -177.23 -2.16 -37.73 16 13 C 0.35 21.60 8.19 85.12 0.70 22.30 16 14 O -0.73 -54.42 17.64 -73.79 -1.30 -55.72 16 15 N -0.68 -0.62 4.53 -442.54 -2.00 -2.62 16 16 C 0.46 3.42 7.12 87.66 0.62 4.04 16 17 O -0.51 -10.51 12.13 -3.03 -0.04 -10.54 16 18 C 0.37 0.43 5.47 71.24 0.39 0.82 16 19 F -0.24 -9.48 16.66 44.97 0.75 -8.74 16 20 F -0.13 -3.44 13.71 44.97 0.62 -2.82 16 21 F -0.19 -4.91 15.88 44.97 0.71 -4.19 16 22 F -0.13 -4.05 13.71 44.97 0.62 -3.44 16 23 F -0.19 -4.23 15.87 44.97 0.71 -3.51 16 24 H 0.08 0.31 8.14 -2.39 -0.02 0.29 16 25 H 0.05 0.41 8.14 -2.39 -0.02 0.40 16 26 H 0.09 -0.03 8.14 -2.39 -0.02 -0.05 16 27 H 0.11 0.49 8.14 -2.39 -0.02 0.47 16 28 H 0.12 -0.06 8.14 -2.39 -0.02 -0.08 16 29 H 0.07 1.18 7.75 -2.39 -0.02 1.16 16 30 H 0.05 1.08 8.14 -2.39 -0.02 1.06 16 31 H 0.42 8.77 7.96 -92.71 -0.74 8.03 16 32 H 0.43 -3.51 8.60 -92.71 -0.80 -4.31 16 33 H 0.24 -2.09 7.65 -2.39 -0.02 -2.11 16 34 H 0.26 -3.27 7.65 -2.39 -0.02 -3.28 16 Total: -1.00 -120.90 332.40 -4.31 -125.21 By element: Atomic # 1 Polarization: 4.21 SS G_CDS: -1.73 Total: 2.49 kcal Atomic # 6 Polarization: 49.12 SS G_CDS: 4.10 Total: 53.21 kcal Atomic # 7 Polarization: -72.99 SS G_CDS: -7.60 Total: -80.58 kcal Atomic # 8 Polarization: -94.79 SS G_CDS: -1.13 Total: -95.91 kcal Atomic # 9 Polarization: -26.11 SS G_CDS: 3.41 Total: -22.70 kcal Atomic # 16 Polarization: 19.65 SS G_CDS: -1.37 Total: 18.29 kcal Total: -120.90 -4.31 -125.21 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. REAL300032973584.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 337.167 kcal (2) G-P(sol) polarization free energy of solvation -120.901 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 216.266 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.308 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.209 kcal (6) G-S(sol) free energy of system = (1) + (5) 211.958 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.14 seconds