Wall clock time and date at job start Mon Jan 13 2020 18:31:33 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 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 C 1.50705 * 109.45954 * 178.61204 * 18 17 16 20 19 N 1.32101 * 126.53318 * 60.31500 * 19 18 17 21 20 N 1.28938 * 107.63966 * 179.97438 * 20 19 18 22 21 N 1.28786 * 108.89554 * 359.97438 * 21 20 19 23 22 N 1.28939 * 108.88995 * 359.75044 * 22 21 20 24 23 C 1.53045 * 109.53680 * 298.63054 * 18 17 16 25 24 C 1.46920 * 120.63326 * 5.82075 * 15 2 1 26 25 H 1.07998 * 120.07414 * 359.97438 * 4 3 2 27 26 H 1.07995 * 119.92272 * 179.97438 * 5 4 3 28 27 H 1.08003 * 119.92845 * 179.97438 * 13 6 5 29 28 H 1.08000 * 120.07370 * 179.97438 * 14 13 6 30 29 H 1.09005 * 109.58613 * 246.18600 * 16 15 2 31 30 H 1.09005 * 109.58353 * 6.60264 * 16 15 2 32 31 H 1.09007 * 109.49593 * 174.58334 * 17 16 15 33 32 H 1.08993 * 109.50012 * 294.68503 * 17 16 15 34 33 H 1.09003 * 109.46491 * 58.63716 * 18 17 16 35 34 H 1.08999 * 109.49971 * 181.31378 * 24 18 17 36 35 H 1.08994 * 109.49635 * 301.41938 * 24 18 17 37 36 H 1.09001 * 109.65722 * 353.53991 * 25 15 2 38 37 H 1.08997 * 109.26354 * 113.80325 * 25 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 6 3.4958 -4.4064 2.2073 19 7 3.2360 -4.2353 3.4912 20 7 3.7396 -5.2367 4.1285 21 7 4.3048 -6.0273 3.2835 22 7 4.1631 -5.5412 2.0977 23 6 1.5756 -3.3530 1.0440 24 6 1.1744 -2.4450 -0.1166 25 1 3.4395 0.6131 -1.4055 26 1 4.6623 2.7471 -1.3978 27 1 1.8733 4.3573 1.4007 28 1 0.6320 2.2339 1.4022 29 1 3.7990 -1.5598 -0.7816 30 1 3.7140 -0.1779 0.3411 31 1 4.8130 -2.2076 1.3536 32 1 3.3580 -1.6860 2.2374 33 1 3.4514 -3.8976 0.1353 34 1 1.1275 -4.3374 0.9091 35 1 1.2253 -2.9184 1.9802 36 1 0.0993 -2.2678 -0.0872 37 1 1.4431 -2.9185 -1.0608 RHF calculation, no. of doubly occupied orbitals= 66 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020183346.mol2 38 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 18:31:33 Heat of formation + Delta-G solvation = 389.561753 kcal Electronic energy + Delta-G solvation = -32955.180381 eV Core-core repulsion = 27356.838890 eV Total energy + Delta-G solvation = -5598.341491 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 350.109 amu Computer time = 16.84 seconds Orbital eigenvalues (eV) -44.32735 -44.20795 -44.10202 -44.02996 -43.53265 -43.33814 -42.07459 -40.24836 -38.58320 -34.98969 -33.18810 -32.91172 -32.83134 -31.75402 -30.93569 -26.97532 -24.93250 -24.64411 -23.91942 -23.11429 -22.47076 -21.39785 -20.37742 -18.75292 -17.76874 -17.05041 -16.66584 -16.36894 -16.29793 -16.17818 -16.13483 -15.37349 -15.24007 -15.13598 -15.06771 -14.88513 -14.71338 -14.55895 -14.36532 -14.30597 -14.21569 -14.11821 -14.09533 -13.87864 -13.83501 -13.75362 -13.61853 -13.55056 -13.28190 -12.91346 -12.61840 -12.47642 -12.23619 -12.19358 -11.83360 -11.81487 -11.53105 -11.41918 -11.28466 -11.14276 -10.88407 -10.74633 -10.64601 -10.62063 -9.84222 -9.77968 -5.20616 -4.75509 -3.22610 -1.10901 -0.52501 1.22805 1.63863 2.01820 2.17738 2.25840 2.60359 2.90910 2.96647 3.32816 3.36158 3.59686 3.75308 3.93314 4.05941 4.11352 4.13889 4.27247 4.33026 4.39025 4.41843 4.48637 4.64714 4.66901 4.71213 4.79095 4.81967 4.87448 4.99458 5.19306 5.26469 5.43565 5.61362 5.67640 6.05267 6.21415 6.35995 6.86705 9.08136 Molecular weight = 350.11amu Principal moments of inertia in cm(-1) A = 0.016527 B = 0.002658 C = 0.002474 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1693.819479 B =10532.146249 C =11315.111632 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.555 6.555 2 C 0.567 3.433 3 C -0.109 4.109 4 C -0.013 4.013 5 C -0.105 4.105 6 C 0.355 3.645 7 F -0.211 7.211 8 F -0.163 7.163 9 F -0.158 7.158 10 F -0.168 7.168 11 F -0.156 7.156 12 C -0.108 4.108 13 C 0.001 3.999 14 N -0.594 5.594 15 C 0.101 3.899 16 C -0.118 4.118 17 C 0.026 3.974 18 C 0.072 3.928 19 N -0.404 5.404 20 N -0.227 5.227 21 N -0.226 5.226 22 N -0.414 5.414 23 C -0.113 4.113 24 C 0.126 3.874 25 H 0.223 0.777 26 H 0.207 0.793 27 H 0.197 0.803 28 H 0.200 0.800 29 H 0.123 0.877 30 H 0.118 0.882 31 H 0.073 0.927 32 H 0.051 0.949 33 H 0.097 0.903 34 H 0.062 0.938 35 H 0.047 0.953 36 H 0.093 0.907 37 H 0.105 0.895 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.634 16.788 -15.260 23.376 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 -0.434 6.434 2 C 0.354 3.646 3 C -0.112 4.112 4 C -0.030 4.030 5 C -0.122 4.122 6 C 0.350 3.650 7 F -0.211 7.211 8 F -0.162 7.162 9 F -0.157 7.157 10 F -0.167 7.167 11 F -0.154 7.154 12 C -0.126 4.126 13 C -0.017 4.017 14 N -0.325 5.325 15 C -0.020 4.020 16 C -0.157 4.157 17 C 0.005 3.995 18 C -0.211 4.211 19 N -0.267 5.267 20 N -0.219 5.219 21 N -0.218 5.218 22 N -0.277 5.277 23 C -0.153 4.153 24 C 0.004 3.996 25 H 0.240 0.760 26 H 0.224 0.776 27 H 0.214 0.786 28 H 0.217 0.783 29 H 0.140 0.860 30 H 0.136 0.864 31 H 0.091 0.909 32 H 0.070 0.930 33 H 0.115 0.885 34 H 0.080 0.920 35 H 0.066 0.934 36 H 0.111 0.889 37 H 0.123 0.877 Dipole moment (debyes) X Y Z Total from point charges -5.994 16.009 -14.415 22.361 hybrid contribution 0.659 1.319 0.277 1.500 sum -5.335 17.328 -14.139 22.992 Atomic orbital electron populations 1.90866 1.14303 1.87110 1.51107 1.17990 0.86544 0.83333 0.76704 1.20505 0.96517 0.95115 0.99090 1.22109 0.90413 0.93210 0.97285 1.22069 1.04957 0.85780 0.99395 1.27954 0.83919 0.48433 1.04699 2.00000 1.72948 1.92922 1.55219 1.99920 1.44329 1.94942 1.77015 1.99921 1.70106 1.69675 1.76012 1.99921 1.95071 1.84300 1.37378 1.99920 1.79917 1.99140 1.36465 1.21925 0.90528 1.00513 0.99596 1.21590 0.98273 0.85077 0.96778 1.48144 1.08708 1.05553 1.70139 1.22444 0.78088 1.01830 0.99649 1.21833 1.00855 0.93624 0.99406 1.19305 0.95557 0.92168 0.92509 1.26295 1.03529 0.96795 0.94514 1.74523 1.24759 1.21826 1.05608 1.77914 1.14802 1.01312 1.27902 1.77901 1.22523 1.26181 0.95194 1.74569 1.22197 1.11731 1.19216 1.21695 0.94426 0.99884 0.99276 1.21574 0.98110 0.81693 0.98206 0.76032 0.77615 0.78585 0.78300 0.85961 0.86441 0.90879 0.93004 0.88451 0.91969 0.93425 0.88914 0.87651 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 272. 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 -11.70 16.36 -3.86 -0.06 -11.76 16 2 C 0.57 7.54 7.31 86.79 0.63 8.17 16 3 C -0.11 -0.67 5.09 -20.09 -0.10 -0.77 16 4 C -0.01 -0.01 7.40 22.53 0.17 0.16 16 5 C -0.10 -0.47 8.60 22.23 0.19 -0.28 16 6 C 0.35 4.17 4.83 22.33 0.11 4.27 16 7 F -0.21 -7.70 16.66 44.97 0.75 -6.95 16 8 F -0.16 -4.34 15.29 44.97 0.69 -3.65 16 9 F -0.16 -4.16 15.30 44.97 0.69 -3.48 16 10 F -0.17 -4.63 15.30 44.97 0.69 -3.94 16 11 F -0.16 -3.95 15.30 44.97 0.69 -3.26 16 12 C -0.11 -0.79 8.60 22.23 0.19 -0.60 16 13 C 0.00 0.00 9.65 22.53 0.22 0.22 16 14 N -0.59 -7.91 2.98 -823.23 -2.45 -10.36 16 15 C 0.10 0.99 4.92 86.36 0.42 1.41 16 16 C -0.12 -2.76 5.34 30.67 0.16 -2.60 16 17 C 0.03 0.83 2.62 -11.51 -0.03 0.80 16 18 C 0.07 3.51 6.87 138.59 0.95 4.46 16 19 N -0.40 -22.46 12.43 -51.29 -0.64 -23.10 16 20 N -0.23 -13.95 13.47 37.02 0.50 -13.46 16 21 N -0.23 -13.90 13.47 37.02 0.50 -13.40 16 22 N -0.41 -23.22 12.43 -51.29 -0.64 -23.86 16 23 C -0.11 -3.11 5.33 30.52 0.16 -2.95 16 24 C 0.13 2.16 6.41 86.21 0.55 2.72 16 25 H 0.22 -1.38 6.69 -2.91 -0.02 -1.40 16 26 H 0.21 0.41 7.38 -2.91 -0.02 0.38 16 27 H 0.20 1.23 7.38 -2.91 -0.02 1.21 16 28 H 0.20 0.56 8.06 -2.91 -0.02 0.54 16 29 H 0.12 0.39 8.13 -2.38 -0.02 0.37 16 30 H 0.12 0.45 4.80 -2.38 -0.01 0.43 16 31 H 0.07 1.80 8.14 -2.38 -0.02 1.78 16 32 H 0.05 1.47 8.14 -2.39 -0.02 1.45 16 33 H 0.10 2.69 8.14 -2.39 -0.02 2.67 16 34 H 0.06 1.86 8.14 -2.39 -0.02 1.84 16 35 H 0.05 1.56 8.14 -2.39 -0.02 1.54 16 36 H 0.09 1.74 7.00 -2.39 -0.02 1.72 16 37 H 0.11 1.26 8.14 -2.39 -0.02 1.24 16 Total: -1.00 -92.51 330.22 4.09 -88.42 By element: Atomic # 1 Polarization: 14.03 SS G_CDS: -0.25 Total: 13.78 kcal Atomic # 6 Polarization: 11.38 SS G_CDS: 3.63 Total: 15.02 kcal Atomic # 7 Polarization: -81.44 SS G_CDS: -2.73 Total: -84.17 kcal Atomic # 8 Polarization: -11.70 SS G_CDS: -0.06 Total: -11.76 kcal Atomic # 9 Polarization: -24.79 SS G_CDS: 3.50 Total: -21.29 kcal Total: -92.51 4.09 -88.42 kcal The number of atoms in the molecule is 37 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. REAL300020183346.mol2 38 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 477.979 kcal (2) G-P(sol) polarization free energy of solvation -92.508 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 385.471 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.090 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -88.417 kcal (6) G-S(sol) free energy of system = (1) + (5) 389.562 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.84 seconds