Wall clock time and date at job start Tue Jan 14 2020 12:16:34 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21929 * 1 3 3 O 1.21921 * 119.99798 * 2 1 4 4 C 1.50692 * 119.99945 * 179.72927 * 2 1 3 5 5 C 1.52997 * 115.55573 * 295.66742 * 4 2 1 6 6 N 1.46508 * 109.46947 * 34.41542 * 5 4 2 7 7 C 1.34772 * 119.99897 * 180.02562 * 6 5 4 8 8 O 1.21584 * 120.00249 * 0.02562 * 7 6 5 9 9 N 1.34782 * 119.99540 * 180.02562 * 7 6 5 10 10 C 1.39943 * 119.99553 * 175.37490 * 9 7 6 11 11 C 1.38867 * 120.06833 * 215.35571 * 10 9 7 12 12 C 1.38116 * 119.93069 * 179.97438 * 11 10 9 13 13 C 1.38275 * 120.07031 * 0.02562 * 12 11 10 14 Xx 1.81004 * 119.93049 * 179.97438 * 13 12 11 15 14 F 9.67579 * 142.72939 * 154.65358 * 6 1 2 16 15 F 1.61003 * 89.99907 * 134.99869 * 14 13 12 17 16 F 1.60994 * 89.99707 * 314.99928 * 14 13 12 18 17 F 1.61005 * 89.99811 * 224.99808 * 14 13 12 19 18 F 1.61001 * 89.99604 * 44.99923 * 14 13 12 20 19 C 1.38287 * 120.13858 * 359.97438 * 13 12 11 21 20 C 1.38110 * 120.06831 * 359.78946 * 20 13 12 22 21 C 1.53006 * 117.50061 * 81.37832 * 4 2 1 23 22 C 1.52997 * 60.00085 * 107.48873 * 22 4 2 24 23 H 1.08998 * 109.47750 * 154.41852 * 5 4 2 25 24 H 1.08998 * 109.47200 * 274.42094 * 5 4 2 26 25 H 0.96999 * 119.99491 * 0.02562 * 6 5 4 27 26 H 0.96998 * 119.99785 * 355.37418 * 9 7 6 28 27 H 1.08004 * 120.03565 * 359.95912 * 11 10 9 29 28 H 1.07997 * 119.96363 * 179.97438 * 12 11 10 30 29 H 1.07997 * 119.96150 * 180.02562 * 20 13 12 31 30 H 1.08001 * 120.03213 * 180.02562 * 21 20 13 32 31 H 1.09003 * 117.49850 * 214.97988 * 22 4 2 33 32 H 1.09004 * 117.49694 * 359.97438 * 22 4 2 34 33 H 1.09004 * 117.49642 * 252.50793 * 23 22 4 35 34 H 1.08997 * 117.49793 * 107.49420 * 23 22 4 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3050 0.0062 5 6 1.7850 -2.1697 1.2544 6 7 0.4172 -2.0131 1.7556 7 6 0.0216 -2.6844 2.8552 8 8 0.7998 -3.4196 3.4316 9 7 -1.2368 -2.5407 3.3160 10 6 -1.6775 -3.3099 4.3989 11 6 -2.9922 -3.7544 4.4473 12 6 -3.4239 -4.5138 5.5171 13 6 -2.5487 -4.8311 6.5395 14 9 -3.6264 -6.7139 9.1834 15 9 -1.7803 -6.7165 7.8523 16 9 -4.4571 -4.9355 8.0279 17 9 -2.3813 -4.8180 8.9562 18 9 -3.8560 -6.8339 6.9239 19 6 -1.2389 -4.3900 6.4942 20 6 -0.7998 -3.6344 5.4248 21 6 2.1498 -2.0249 -1.3323 22 6 3.3438 -1.3324 -0.6723 23 1 1.9621 -3.2152 1.0022 24 1 2.4916 -1.8565 2.0229 25 1 -0.2035 -1.4263 1.2960 26 1 -1.8370 -1.9042 2.8970 27 1 -3.6765 -3.5063 3.6494 28 1 -4.4464 -4.8594 5.5556 29 1 -0.5576 -4.6399 7.2941 30 1 0.2234 -3.2906 5.3898 31 1 2.1323 -3.1148 -1.3237 32 1 1.7209 -1.5548 -2.2172 33 1 3.7008 -0.4065 -1.1233 34 1 4.1119 -1.9666 -0.2297 RHF calculation, no. of doubly occupied orbitals= 62 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013477287.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:16:34 Heat of formation + Delta-G solvation = 274.179208 kcal Electronic energy + Delta-G solvation = -29512.060728 eV Core-core repulsion = 24035.156742 eV Total energy + Delta-G solvation = -5476.903986 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 9.42 seconds Orbital eigenvalues (eV) -43.29344 -43.25150 -42.64666 -42.42076 -42.36117 -41.19724 -39.47946 -38.33074 -35.60450 -35.10055 -34.06845 -32.50452 -32.15019 -30.01397 -26.63571 -23.95745 -22.94158 -22.05354 -21.83578 -20.95526 -18.67776 -18.50501 -17.19583 -16.24078 -15.93640 -15.67347 -15.34138 -15.02671 -14.75314 -14.49934 -14.20878 -14.14571 -14.05228 -13.69192 -13.56174 -13.38528 -13.25099 -13.17941 -13.04736 -12.92258 -12.78881 -12.56672 -12.48588 -12.35249 -12.22390 -12.10971 -11.93562 -11.88511 -11.25603 -11.09784 -10.96284 -10.82151 -10.43111 -10.04885 -9.90229 -9.82851 -9.47452 -9.07892 -8.59251 -8.02884 -7.92231 -7.44114 -3.97688 -3.62023 -2.18194 0.07583 0.26546 2.29879 2.54111 3.12330 3.55625 3.79611 3.98551 4.12548 4.20560 4.43444 4.75528 4.85545 4.99579 5.12085 5.18952 5.27514 5.41513 5.57166 5.58664 5.65884 5.85786 5.95021 6.11060 6.11505 6.31030 6.43091 6.62610 6.70692 6.77217 6.82375 8.02678 8.47843 10.14443 10.55576 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.030328 B = 0.002512 C = 0.002456 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 923.003629 B =11144.880446 C =11398.458885 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.691 6.691 2 C 0.530 3.470 3 O -0.676 6.676 4 C -0.205 4.205 5 C 0.190 3.810 6 N -0.711 5.711 7 C 0.698 3.302 8 O -0.587 6.587 9 N -0.682 5.682 10 C 0.208 3.792 11 C -0.108 4.108 12 C -0.084 4.084 13 C 0.342 3.658 14 F -0.024 7.024 15 F -0.233 7.233 16 F -0.229 7.229 17 F -0.126 7.126 18 F -0.188 7.188 19 C -0.084 4.084 20 C -0.077 4.077 21 C -0.164 4.164 22 C -0.153 4.153 23 H 0.062 0.938 24 H 0.067 0.933 25 H 0.423 0.577 26 H 0.421 0.579 27 H 0.176 0.824 28 H 0.180 0.820 29 H 0.177 0.823 30 H 0.192 0.808 31 H 0.087 0.913 32 H 0.089 0.911 33 H 0.099 0.901 34 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.969 -8.930 7.444 13.068 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 -0.608 6.608 2 C 0.365 3.635 3 O -0.590 6.590 4 C -0.208 4.208 5 C 0.066 3.934 6 N -0.375 5.375 7 C 0.398 3.602 8 O -0.466 6.466 9 N -0.329 5.329 10 C 0.108 3.892 11 C -0.129 4.129 12 C -0.103 4.103 13 C 0.333 3.667 14 F -0.024 7.024 15 F -0.231 7.231 16 F -0.227 7.227 17 F -0.125 7.125 18 F -0.186 7.186 19 C -0.103 4.103 20 C -0.098 4.098 21 C -0.201 4.201 22 C -0.191 4.191 23 H 0.080 0.920 24 H 0.085 0.915 25 H 0.270 0.730 26 H 0.259 0.741 27 H 0.194 0.806 28 H 0.197 0.803 29 H 0.195 0.805 30 H 0.209 0.791 31 H 0.105 0.895 32 H 0.107 0.893 33 H 0.117 0.883 34 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges -5.380 -9.083 7.737 13.088 hybrid contribution -0.796 -0.583 0.558 1.134 sum -6.176 -9.666 8.295 14.156 Atomic orbital electron populations 1.90452 1.17670 1.89494 1.63198 1.17307 0.85632 0.84657 0.75939 1.90665 1.73921 1.33519 1.60860 1.23363 1.01881 1.02912 0.92668 1.20542 0.81211 0.97734 0.93923 1.45868 1.16426 1.47908 1.27280 1.15980 0.81053 0.81341 0.81824 1.90882 1.52287 1.42933 1.60464 1.42777 1.14949 1.42421 1.32736 1.17898 0.92616 0.91468 0.87186 1.21032 0.96190 0.98518 0.97161 1.21393 1.03348 0.97569 0.87945 1.26719 0.89771 0.85847 0.64340 1.99965 1.99161 1.99068 1.04211 1.99924 1.86474 1.55342 1.81336 1.99926 1.35045 1.99716 1.87977 1.99954 1.39132 1.75899 1.97489 1.99915 1.98675 1.97463 1.22578 1.21690 0.91737 0.96502 1.00344 1.21655 1.02626 0.97874 0.87610 1.22854 1.02857 0.98071 0.96367 1.22755 0.90490 1.02278 1.03587 0.91982 0.91526 0.72985 0.74051 0.80648 0.80332 0.80535 0.79146 0.89503 0.89268 0.88258 0.89538 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 224. 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 -0.69 -20.16 15.45 -20.23 -0.31 -20.47 16 2 C 0.53 14.95 6.98 36.00 0.25 15.20 16 3 O -0.68 -21.72 17.57 -20.23 -0.36 -22.07 16 4 C -0.21 -4.43 2.44 -155.66 -0.38 -4.81 16 5 C 0.19 3.53 5.81 -4.04 -0.02 3.51 16 6 N -0.71 -12.57 5.35 -65.22 -0.35 -12.92 16 7 C 0.70 10.45 8.41 -86.92 -0.73 9.72 16 8 O -0.59 -9.72 13.78 5.29 0.07 -9.65 16 9 N -0.68 -7.08 5.34 -14.23 -0.08 -7.16 16 10 C 0.21 1.79 6.30 -83.69 -0.53 1.27 16 11 C -0.11 -0.65 9.97 -39.39 -0.39 -1.04 16 12 C -0.08 -0.64 8.61 -39.61 -0.34 -0.98 16 13 C 0.34 3.57 4.82 -39.55 -0.19 3.38 16 14 F -0.02 -0.42 16.66 2.25 0.04 -0.38 16 15 F -0.23 -3.84 15.30 2.25 0.03 -3.81 16 16 F -0.23 -3.57 15.31 2.25 0.03 -3.54 16 17 F -0.13 -1.90 15.31 2.25 0.03 -1.86 16 18 F -0.19 -2.99 15.30 2.25 0.03 -2.96 16 19 C -0.08 -0.76 8.61 -39.61 -0.34 -1.10 16 20 C -0.08 -0.71 8.69 -39.40 -0.34 -1.05 16 21 C -0.16 -3.01 9.88 -26.73 -0.26 -3.28 16 22 C -0.15 -2.87 9.77 -26.73 -0.26 -3.13 16 23 H 0.06 1.04 7.90 -51.93 -0.41 0.63 16 24 H 0.07 1.23 8.14 -51.93 -0.42 0.81 16 25 H 0.42 8.21 5.52 -40.82 -0.23 7.98 16 26 H 0.42 3.51 8.84 -40.82 -0.36 3.15 16 27 H 0.18 0.50 8.06 -52.48 -0.42 0.07 16 28 H 0.18 1.17 7.39 -52.49 -0.39 0.78 16 29 H 0.18 1.46 7.39 -52.49 -0.39 1.07 16 30 H 0.19 1.95 6.23 -52.49 -0.33 1.62 16 31 H 0.09 1.34 8.05 -51.93 -0.42 0.92 16 32 H 0.09 1.69 8.14 -51.93 -0.42 1.27 16 33 H 0.10 2.00 7.98 -51.93 -0.41 1.58 16 34 H 0.09 1.34 8.14 -51.93 -0.42 0.92 16 LS Contribution 317.44 15.07 4.78 4.78 Total: -1.00 -37.32 317.44 -4.23 -41.54 By element: Atomic # 1 Polarization: 25.44 SS G_CDS: -4.62 Total: 20.82 kcal Atomic # 6 Polarization: 21.23 SS G_CDS: -3.54 Total: 17.68 kcal Atomic # 7 Polarization: -19.65 SS G_CDS: -0.42 Total: -20.08 kcal Atomic # 8 Polarization: -51.60 SS G_CDS: -0.60 Total: -52.20 kcal Atomic # 9 Polarization: -12.72 SS G_CDS: 0.18 Total: -12.55 kcal Total LS contribution 4.78 Total: 4.78 kcal Total: -37.32 -4.23 -41.54 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. REAL300013477287.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 315.721 kcal (2) G-P(sol) polarization free energy of solvation -37.315 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 278.406 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.227 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.542 kcal (6) G-S(sol) free energy of system = (1) + (5) 274.179 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.43 seconds