Wall clock time and date at job start Mon Jan 13 2020 19:01:39 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 1.21546 * 1 3 3 C 1.47844 * 120.00072 * 2 1 4 4 C 1.39579 * 120.14572 * 220.96416 * 3 2 1 5 5 C 1.37963 * 119.85278 * 180.02562 * 4 3 2 6 6 C 1.38360 * 120.14238 * 0.02562 * 5 4 3 7 Xx 1.81002 * 119.84953 * 179.97438 * 6 5 4 8 7 F 7.66765 * 120.00412 * 0.02562 * 2 1 3 9 8 F 1.61004 * 89.99667 * 134.99701 * 7 6 5 10 9 F 1.60993 * 90.00141 * 314.99952 * 7 6 5 11 10 F 1.60996 * 89.99868 * 224.99736 * 7 6 5 12 11 F 1.61003 * 89.99940 * 45.00128 * 7 6 5 13 12 C 1.38351 * 120.29481 * 359.97438 * 6 5 4 14 13 C 1.37962 * 120.14537 * 359.72540 * 13 6 5 15 14 N 1.34781 * 119.99788 * 179.72748 * 2 1 3 16 15 C 1.46928 * 120.62934 * 186.09583 * 15 2 1 17 16 C 1.53188 * 108.77566 * 126.39266 * 16 15 2 18 17 C 1.53039 * 109.31039 * 54.63840 * 17 16 15 19 18 O 1.42903 * 109.46089 * 58.65102 * 18 17 16 20 19 C 1.50702 * 109.45811 * 178.62701 * 18 17 16 21 20 N 1.32092 * 126.53741 * 5.30927 * 20 18 17 22 21 N 1.28939 * 107.64887 * 179.97438 * 21 20 18 23 22 N 1.28793 * 108.88708 * 359.97438 * 22 21 20 24 23 N 1.28935 * 108.89322 * 359.75495 * 23 22 21 25 24 C 1.53045 * 109.53680 * 298.63054 * 18 17 16 26 25 C 1.46920 * 120.63326 * 5.82075 * 15 2 1 27 26 H 1.07998 * 120.07414 * 359.97438 * 4 3 2 28 27 H 1.07995 * 119.92272 * 179.97438 * 5 4 3 29 28 H 1.08003 * 119.92845 * 179.97438 * 13 6 5 30 29 H 1.08000 * 120.07370 * 179.97438 * 14 13 6 31 30 H 1.09005 * 109.58613 * 246.18600 * 16 15 2 32 31 H 1.09005 * 109.58353 * 6.60264 * 16 15 2 33 32 H 1.09007 * 109.49593 * 174.58334 * 17 16 15 34 33 H 1.08993 * 109.50012 * 294.68503 * 17 16 15 35 34 H 0.96707 * 113.99628 * 180.02562 * 19 18 17 36 35 H 1.08999 * 109.49971 * 181.31378 * 25 18 17 37 36 H 1.08994 * 109.49635 * 301.41938 * 25 18 17 38 37 H 1.09001 * 109.65722 * 353.53991 * 26 15 2 39 38 H 1.08997 * 109.26354 * 113.80325 * 26 15 2 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 1.2155 0.0000 0.0000 3 6 1.9547 1.2804 0.0000 4 6 3.0945 1.4317 -0.7913 5 6 3.7800 2.6289 -0.7863 6 6 3.3402 3.6781 0.0013 7 9 5.0498 6.6401 0.0030 8 9 2.8555 6.0489 -0.1103 9 9 5.6364 4.4414 0.1149 10 9 4.1480 5.3007 1.6083 11 9 4.3439 5.1896 -1.6038 12 6 2.2112 3.5347 0.7879 13 6 1.5129 2.3448 0.7874 14 7 1.8893 -1.1672 0.0056 15 6 3.3523 -1.1864 0.1399 16 6 3.7286 -2.1087 1.3037 17 6 3.0998 -3.4861 1.0815 18 8 3.5611 -4.0256 -0.1588 19 6 3.4955 -4.4062 2.2075 20 7 4.1813 -4.0775 3.2875 21 7 4.3127 -5.1403 4.0057 22 7 3.7304 -6.1216 3.4085 23 7 3.2170 -5.6939 2.3058 24 6 1.5756 -3.3530 1.0440 25 6 1.1744 -2.4450 -0.1166 26 1 3.4395 0.6131 -1.4055 27 1 4.6623 2.7471 -1.3978 28 1 1.8733 4.3573 1.4007 29 1 0.6320 2.2339 1.4022 30 1 3.7990 -1.5598 -0.7816 31 1 3.7140 -0.1779 0.3411 32 1 4.8130 -2.2076 1.3536 33 1 3.3580 -1.6860 2.2374 34 1 3.2020 -4.8995 -0.3654 35 1 1.1275 -4.3374 0.9091 36 1 1.2253 -2.9184 1.9802 37 1 0.0993 -2.2678 -0.0872 38 1 1.4431 -2.9185 -1.0608 RHF calculation, no. of doubly occupied orbitals= 69 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). 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 REAL300019789256.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 19:01:39 Heat of formation + Delta-G solvation = 346.766406 kcal Electronic energy + Delta-G solvation = -35743.323162 eV Core-core repulsion = 29824.443734 eV Total energy + Delta-G solvation = -5918.879429 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.108 amu Computer time = 26.17 seconds Orbital eigenvalues (eV) -44.32214 -44.20418 -44.09686 -44.02795 -43.52846 -43.42317 -42.12065 -40.44879 -39.23019 -36.62165 -33.72861 -33.16736 -32.94626 -32.72875 -31.79696 -30.97500 -26.85255 -25.09032 -24.64031 -24.11985 -22.79893 -22.56200 -21.57001 -20.62592 -18.85039 -17.97799 -17.71845 -17.14063 -16.65767 -16.42724 -16.25134 -16.20406 -16.03964 -15.45948 -15.29339 -15.20912 -15.08093 -14.93594 -14.70681 -14.61629 -14.52602 -14.30181 -14.25597 -14.14234 -14.10103 -13.84783 -13.81838 -13.71686 -13.61405 -13.54683 -13.34584 -13.04308 -12.81436 -12.60637 -12.34697 -12.24771 -12.21795 -12.03457 -11.82875 -11.44279 -11.41562 -11.26410 -10.94997 -10.88375 -10.75335 -10.70074 -10.67801 -9.99379 -9.78300 -5.20192 -4.75078 -3.23055 -1.11607 -0.52976 1.21262 1.62055 1.99449 2.10760 2.13066 2.59966 2.90501 2.93859 3.30247 3.33844 3.35725 3.50947 3.67730 3.75874 3.96841 4.06941 4.14758 4.25575 4.31165 4.36038 4.41877 4.54658 4.59425 4.65181 4.73629 4.76888 4.81633 4.94340 5.10176 5.14760 5.33923 5.48515 5.61180 5.89283 6.19360 6.28247 6.68825 6.83851 9.00264 Molecular weight = 366.11amu Principal moments of inertia in cm(-1) A = 0.015707 B = 0.002531 C = 0.002368 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1782.170536 B =11061.293957 C =11821.357040 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.553 6.553 2 C 0.567 3.433 3 C -0.110 4.110 4 C -0.015 4.015 5 C -0.105 4.105 6 C 0.356 3.644 7 F -0.211 7.211 8 F -0.163 7.163 9 F -0.158 7.158 10 F -0.167 7.167 11 F -0.157 7.157 12 C -0.107 4.107 13 C 0.003 3.997 14 N -0.594 5.594 15 C 0.106 3.894 16 C -0.105 4.105 17 C 0.251 3.749 18 O -0.549 6.549 19 C 0.037 3.963 20 N -0.394 5.394 21 N -0.223 5.223 22 N -0.222 5.222 23 N -0.398 5.398 24 C -0.143 4.143 25 C 0.130 3.870 26 H 0.219 0.781 27 H 0.206 0.794 28 H 0.199 0.801 29 H 0.203 0.797 30 H 0.112 0.888 31 H 0.120 0.880 32 H 0.076 0.924 33 H 0.070 0.930 34 H 0.387 0.613 35 H 0.079 0.921 36 H 0.054 0.946 37 H 0.096 0.904 38 H 0.102 0.898 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.781 15.063 -14.055 21.689 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 -0.432 6.432 2 C 0.355 3.645 3 C -0.113 4.113 4 C -0.032 4.032 5 C -0.122 4.122 6 C 0.351 3.649 7 F -0.211 7.211 8 F -0.162 7.162 9 F -0.157 7.157 10 F -0.165 7.165 11 F -0.156 7.156 12 C -0.124 4.124 13 C -0.015 4.015 14 N -0.325 5.325 15 C -0.015 4.015 16 C -0.144 4.144 17 C 0.206 3.794 18 O -0.354 6.354 19 C -0.247 4.247 20 N -0.259 5.259 21 N -0.216 5.216 22 N -0.214 5.214 23 N -0.262 5.262 24 C -0.182 4.182 25 C 0.009 3.991 26 H 0.235 0.765 27 H 0.223 0.777 28 H 0.216 0.784 29 H 0.220 0.780 30 H 0.130 0.870 31 H 0.137 0.863 32 H 0.095 0.905 33 H 0.089 0.911 34 H 0.237 0.763 35 H 0.097 0.903 36 H 0.073 0.927 37 H 0.114 0.886 38 H 0.120 0.880 Dipole moment (debyes) X Y Z Total from point charges -6.822 14.865 -13.261 21.056 hybrid contribution 0.450 0.713 0.264 0.884 sum -6.371 15.578 -12.997 21.265 Atomic orbital electron populations 1.90863 1.14124 1.87088 1.51110 1.17989 0.86561 0.83260 0.76709 1.20496 0.96467 0.95168 0.99162 1.22071 0.90557 0.93192 0.97374 1.22038 1.04916 0.85817 0.99440 1.27940 0.83893 0.48425 1.04649 2.00000 1.73613 1.92337 1.55130 1.99920 1.44546 1.94828 1.76899 1.99921 1.70275 1.69361 1.76151 1.99921 1.95141 1.84163 1.37299 1.99920 1.80008 1.99139 1.36496 1.21944 0.90412 1.00537 0.99535 1.21601 0.98260 0.84958 0.96690 1.48125 1.08544 1.05634 1.70161 1.22324 0.78215 1.01417 0.99564 1.21691 1.01641 0.91625 0.99443 1.18959 0.92676 0.89799 0.77949 1.86349 1.73930 1.38609 1.36536 1.26981 1.04192 0.93337 1.00143 1.74519 1.21006 1.24666 1.05659 1.77932 1.22350 0.94820 1.26453 1.77913 1.14305 1.25748 1.03413 1.74463 1.24652 1.11439 1.15679 1.22323 0.94688 1.01334 0.99863 1.21484 0.97921 0.81626 0.98113 0.76494 0.77722 0.78416 0.78037 0.86956 0.86270 0.90525 0.91145 0.76339 0.90286 0.92694 0.88560 0.88029 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 426. 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 -0.55 -11.64 16.36 -3.86 -0.06 -11.71 16 2 C 0.57 7.90 7.31 86.79 0.63 8.53 16 3 C -0.11 -0.75 5.09 -20.09 -0.10 -0.85 16 4 C -0.01 -0.03 7.40 22.53 0.17 0.13 16 5 C -0.11 -0.57 8.60 22.23 0.19 -0.38 16 6 C 0.36 4.34 4.83 22.33 0.11 4.44 16 7 F -0.21 -7.75 16.66 44.97 0.75 -7.00 16 8 F -0.16 -4.36 15.29 44.97 0.69 -3.67 16 9 F -0.16 -4.25 15.30 44.97 0.69 -3.56 16 10 F -0.17 -4.60 15.30 44.97 0.69 -3.91 16 11 F -0.16 -4.06 15.30 44.97 0.69 -3.38 16 12 C -0.11 -0.79 8.60 22.23 0.19 -0.60 16 13 C 0.00 0.01 9.65 22.53 0.22 0.23 16 14 N -0.59 -8.78 2.98 -823.23 -2.45 -11.23 16 15 C 0.11 1.37 4.68 86.36 0.40 1.78 16 16 C -0.11 -2.71 4.63 30.67 0.14 -2.56 16 17 C 0.25 8.02 0.94 -11.51 -0.01 8.01 16 18 O -0.55 -15.42 11.70 -148.98 -1.74 -17.17 16 19 C 0.04 1.78 6.86 138.59 0.95 2.73 16 20 N -0.39 -21.41 11.78 -51.29 -0.60 -22.01 16 21 N -0.22 -13.40 13.47 37.02 0.50 -12.91 16 22 N -0.22 -13.26 13.47 37.02 0.50 -12.76 16 23 N -0.40 -21.37 12.43 -51.29 -0.64 -22.01 16 24 C -0.14 -3.85 5.05 30.52 0.15 -3.70 16 25 C 0.13 2.38 6.17 86.21 0.53 2.91 16 26 H 0.22 -0.80 6.69 -2.91 -0.02 -0.82 16 27 H 0.21 0.66 7.38 -2.91 -0.02 0.63 16 28 H 0.20 1.19 7.38 -2.91 -0.02 1.17 16 29 H 0.20 0.46 8.06 -2.91 -0.02 0.44 16 30 H 0.11 1.08 7.80 -2.38 -0.02 1.06 16 31 H 0.12 0.74 4.80 -2.38 -0.01 0.73 16 32 H 0.08 2.20 8.14 -2.38 -0.02 2.18 16 33 H 0.07 2.01 8.14 -2.39 -0.02 1.99 16 34 H 0.39 10.13 9.04 -74.05 -0.67 9.46 16 35 H 0.08 2.26 8.14 -2.39 -0.02 2.24 16 36 H 0.05 1.69 8.14 -2.39 -0.02 1.67 16 37 H 0.10 1.82 7.00 -2.39 -0.02 1.80 16 38 H 0.10 1.50 7.81 -2.39 -0.02 1.48 16 Total: -1.00 -88.27 338.36 1.68 -86.60 By element: Atomic # 1 Polarization: 24.94 SS G_CDS: -0.90 Total: 24.04 kcal Atomic # 6 Polarization: 17.09 SS G_CDS: 3.58 Total: 20.67 kcal Atomic # 7 Polarization: -78.22 SS G_CDS: -2.70 Total: -80.92 kcal Atomic # 8 Polarization: -27.06 SS G_CDS: -1.81 Total: -28.87 kcal Atomic # 9 Polarization: -25.02 SS G_CDS: 3.50 Total: -21.52 kcal Total: -88.27 1.68 -86.60 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. REAL300019789256.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 433.362 kcal (2) G-P(sol) polarization free energy of solvation -88.274 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 345.087 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.679 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -86.595 kcal (6) G-S(sol) free energy of system = (1) + (5) 346.766 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.17 seconds