Wall clock time and date at job start Tue Jan 14 2020 11:48:58 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 1.53002 * 1 3 3 C 1.52999 * 109.46977 * 2 1 4 4 C 1.53000 * 109.47260 * 119.99979 * 2 1 3 5 5 N 1.46506 * 109.46800 * 300.00400 * 4 2 1 6 6 C 1.34777 * 119.99480 * 180.02562 * 5 4 2 7 7 O 1.21582 * 120.00415 * 359.97438 * 6 5 4 8 8 N 1.34786 * 119.99610 * 179.97438 * 6 5 4 9 9 C 1.39938 * 119.99717 * 175.37341 * 8 6 5 10 10 C 1.38872 * 120.06879 * 215.35589 * 9 8 6 11 11 C 1.38107 * 119.93156 * 179.97438 * 10 9 8 12 12 C 1.38280 * 120.07111 * 0.02562 * 11 10 9 13 Xx 1.81004 * 119.93007 * 180.02562 * 12 11 10 14 13 F 9.67589 * 151.16091 * 213.78231 * 5 1 2 15 14 F 1.60999 * 90.00034 * 134.99883 * 13 12 11 16 15 F 1.61005 * 89.99734 * 314.99363 * 13 12 11 17 16 F 1.61001 * 89.99637 * 224.99860 * 13 12 11 18 17 F 1.60996 * 90.00063 * 44.99503 * 13 12 11 19 18 C 1.38275 * 120.13996 * 359.97438 * 12 11 10 20 19 C 1.38119 * 120.06867 * 359.78797 * 19 12 11 21 20 C 1.50699 * 109.47224 * 240.00273 * 2 1 3 22 21 O 1.21926 * 120.00161 * 150.00375 * 21 2 1 23 22 O 1.21926 * 120.00113 * 329.99591 * 21 2 1 24 23 H 1.09001 * 109.46870 * 59.99998 * 1 2 3 25 24 H 1.08997 * 109.47062 * 179.97438 * 1 2 3 26 25 H 1.08997 * 109.46912 * 299.99859 * 1 2 3 27 26 H 1.09000 * 109.46937 * 59.99850 * 3 2 1 28 27 H 1.08999 * 109.47206 * 180.02562 * 3 2 1 29 28 H 1.09001 * 109.47323 * 299.99725 * 3 2 1 30 29 H 1.09002 * 109.47283 * 59.99994 * 4 2 1 31 30 H 1.08999 * 109.47590 * 180.02562 * 4 2 1 32 31 H 0.96997 * 120.00215 * 359.97438 * 5 4 2 33 32 H 0.96998 * 120.00013 * 355.36567 * 8 6 5 34 33 H 1.08001 * 120.03239 * 359.95164 * 10 9 8 35 34 H 1.08001 * 119.96455 * 179.97438 * 11 10 9 36 35 H 1.07999 * 119.96855 * 180.02562 * 19 12 11 37 36 H 1.08000 * 120.03263 * 180.02562 * 20 19 12 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0401 -0.7212 1.2492 5 7 1.5516 -0.0306 2.4454 6 6 1.8777 -0.4908 3.6695 7 8 2.5767 -1.4793 3.7811 8 7 1.4287 0.1449 4.7700 9 6 1.6856 -0.3868 6.0387 10 6 0.7401 -0.2652 7.0485 11 6 0.9963 -0.7914 8.2995 12 6 2.1931 -1.4383 8.5472 13 9 2.8168 -2.7411 11.6473 14 9 3.0740 -3.4796 9.5091 15 9 1.9754 -0.7744 10.8667 16 9 4.0090 -1.5047 10.1491 17 9 1.0403 -2.7493 10.2267 18 6 3.1366 -1.5610 7.5439 19 6 2.8844 -1.0412 6.2893 20 6 2.0324 -0.7103 -1.2305 21 8 3.0978 -0.3881 -1.7282 22 8 1.3735 -1.6074 -1.7283 23 1 -0.3633 0.5138 -0.8900 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.6766 1.9563 0.8900 27 1 3.1300 1.4425 -0.0005 28 1 1.6767 1.9563 -0.8900 29 1 1.6767 -1.7489 1.2493 30 1 3.1300 -0.7209 1.2495 31 1 0.9942 0.7582 2.3564 32 1 0.9277 0.9708 4.6825 33 1 -0.1945 0.2406 6.8559 34 1 0.2615 -0.6968 9.0853 35 1 4.0702 -2.0671 7.7403 36 1 3.6216 -1.1378 5.5060 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300013477269.mol2 37 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 11:48:58 Heat of formation + Delta-G solvation = 203.256900 kcal Electronic energy + Delta-G solvation = -30125.203455 eV Core-core repulsion = 24617.912568 eV Total energy + Delta-G solvation = -5507.290887 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 25.32 seconds Orbital eigenvalues (eV) -44.31516 -44.16736 -44.11655 -44.01362 -43.44684 -42.18695 -40.70384 -39.95296 -37.22332 -36.13723 -34.93636 -33.99336 -32.86738 -30.71064 -27.95307 -27.47545 -24.76370 -24.13820 -23.03265 -21.99451 -20.17218 -19.38681 -18.66853 -17.22391 -17.00984 -16.73094 -16.34955 -16.30145 -15.99177 -15.82705 -15.59095 -15.25515 -15.19077 -15.02295 -14.81511 -14.73278 -14.62945 -14.24584 -14.18453 -14.12243 -14.09753 -14.04720 -13.89399 -13.83186 -13.60417 -13.54123 -13.09190 -13.03886 -12.96975 -12.81669 -12.22026 -12.05950 -11.83466 -11.81190 -11.79019 -11.54076 -11.32463 -10.74520 -10.35514 -10.30979 -10.21505 -9.71408 -9.45543 -5.18097 -4.72662 -3.05115 -0.74592 -0.39738 1.19789 1.66867 2.12500 2.75759 2.82881 3.07212 3.12932 3.39532 3.47820 3.90409 3.97369 4.00924 4.07450 4.17544 4.45304 4.46097 4.49245 4.62862 4.64388 4.78448 4.81077 4.81876 4.92831 5.05912 5.11277 5.26126 5.29518 5.39465 5.55505 5.73205 6.81586 7.27450 8.07080 8.37030 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.030022 B = 0.002384 C = 0.002337 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 932.422250 B =11743.504043 C =11980.773658 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.111 4.111 2 C -0.137 4.137 3 C -0.111 4.111 4 C 0.181 3.819 5 N -0.705 5.705 6 C 0.702 3.298 7 O -0.607 6.607 8 N -0.655 5.655 9 C 0.197 3.803 10 C -0.057 4.057 11 C -0.077 4.077 12 C 0.309 3.691 13 F -0.223 7.223 14 F -0.170 7.170 15 F -0.149 7.149 16 F -0.161 7.161 17 F -0.157 7.157 18 C -0.089 4.089 19 C -0.074 4.074 20 C 0.477 3.523 21 O -0.735 6.735 22 O -0.735 6.735 23 H 0.041 0.959 24 H 0.038 0.962 25 H 0.096 0.904 26 H 0.096 0.904 27 H 0.038 0.962 28 H 0.041 0.959 29 H 0.045 0.955 30 H 0.047 0.953 31 H 0.418 0.582 32 H 0.442 0.558 33 H 0.233 0.767 34 H 0.199 0.801 35 H 0.175 0.825 36 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.501 11.503 21.117 25.505 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 -0.168 4.168 2 C -0.140 4.140 3 C -0.168 4.168 4 C 0.056 3.944 5 N -0.362 5.362 6 C 0.403 3.597 7 O -0.486 6.486 8 N -0.305 5.305 9 C 0.099 3.901 10 C -0.076 4.076 11 C -0.095 4.095 12 C 0.303 3.697 13 F -0.223 7.223 14 F -0.169 7.169 15 F -0.147 7.147 16 F -0.160 7.160 17 F -0.156 7.156 18 C -0.107 4.107 19 C -0.094 4.094 20 C 0.316 3.684 21 O -0.653 6.653 22 O -0.654 6.654 23 H 0.060 0.940 24 H 0.057 0.943 25 H 0.115 0.885 26 H 0.115 0.885 27 H 0.058 0.942 28 H 0.060 0.940 29 H 0.064 0.936 30 H 0.066 0.934 31 H 0.258 0.742 32 H 0.284 0.716 33 H 0.249 0.751 34 H 0.216 0.784 35 H 0.192 0.808 36 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges -7.781 10.488 20.666 24.446 hybrid contribution 0.370 -0.414 0.827 0.996 sum -7.411 10.074 21.493 24.867 Atomic orbital electron populations 1.21520 0.91842 1.01431 1.01996 1.21701 0.98582 0.98197 0.95515 1.21521 1.00485 0.92791 1.01988 1.20585 0.97555 0.94625 0.81668 1.44854 1.55362 1.33195 1.02767 1.15995 0.80192 0.82492 0.81056 1.90970 1.42953 1.28995 1.85694 1.42252 1.58900 1.28499 1.00890 1.17972 0.92287 0.94341 0.85540 1.21454 1.00727 1.00355 0.85113 1.21780 0.93873 0.94934 0.98901 1.27691 0.97986 1.01057 0.42983 2.00000 1.37019 1.91060 1.94188 1.99921 1.60376 1.83329 1.73255 1.99917 1.49621 1.69170 1.96042 1.99920 1.31840 1.99950 1.84250 1.99916 1.20119 1.96764 1.98810 1.21556 1.01755 1.00566 0.86802 1.21517 0.98575 0.98212 0.91136 1.19107 0.83067 0.81375 0.84878 1.90589 1.30861 1.74101 1.69786 1.90590 1.64971 1.40012 1.69785 0.94009 0.94282 0.88496 0.88520 0.94232 0.94015 0.93610 0.93450 0.74235 0.71619 0.75093 0.78400 0.80759 0.80514 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 580. 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 -0.11 -3.65 7.90 71.98 0.57 -3.08 16 2 C -0.14 -5.54 0.74 -52.93 -0.04 -5.58 16 3 C -0.11 -3.64 7.90 71.98 0.57 -3.07 16 4 C 0.18 6.37 4.55 86.38 0.39 6.76 16 5 N -0.71 -14.04 4.96 -478.52 -2.37 -16.41 16 6 C 0.70 12.91 8.41 179.05 1.51 14.42 16 7 O -0.61 -17.04 13.78 -3.97 -0.05 -17.10 16 8 N -0.66 -3.82 5.34 -317.18 -1.69 -5.52 16 9 C 0.20 1.19 6.30 38.15 0.24 1.44 16 10 C -0.06 0.03 9.97 22.39 0.22 0.25 16 11 C -0.08 -0.44 8.61 22.25 0.19 -0.25 16 12 C 0.31 4.68 4.82 22.29 0.11 4.79 16 13 F -0.22 -8.68 16.66 44.97 0.75 -7.94 16 14 F -0.17 -5.41 15.30 44.97 0.69 -4.73 16 15 F -0.15 -4.02 15.31 44.97 0.69 -3.33 16 16 F -0.16 -4.84 15.31 44.97 0.69 -4.15 16 17 F -0.16 -4.48 15.30 44.97 0.69 -3.80 16 18 C -0.09 -1.19 8.61 22.25 0.19 -0.99 16 19 C -0.07 -0.86 8.69 22.39 0.19 -0.67 16 20 C 0.48 29.11 6.81 71.24 0.48 29.60 16 21 O -0.74 -50.33 17.07 19.03 0.32 -50.01 16 22 O -0.74 -50.41 17.07 19.04 0.33 -50.09 16 23 H 0.04 1.45 8.14 -2.39 -0.02 1.43 16 24 H 0.04 1.46 7.85 -2.39 -0.02 1.44 16 25 H 0.10 1.91 6.86 -2.39 -0.02 1.90 16 26 H 0.10 1.91 6.86 -2.39 -0.02 1.89 16 27 H 0.04 1.47 7.85 -2.39 -0.02 1.45 16 28 H 0.04 1.44 8.14 -2.39 -0.02 1.42 16 29 H 0.05 1.84 8.14 -2.39 -0.02 1.82 16 30 H 0.05 1.89 8.14 -2.39 -0.02 1.87 16 31 H 0.42 4.79 6.18 -92.71 -0.57 4.21 16 32 H 0.44 -1.53 8.84 -92.71 -0.82 -2.35 16 33 H 0.23 -2.46 8.06 -2.91 -0.02 -2.48 16 34 H 0.20 0.58 7.39 -2.91 -0.02 0.56 16 35 H 0.18 2.50 7.39 -2.91 -0.02 2.48 16 36 H 0.18 2.74 6.23 -2.91 -0.02 2.72 16 Total: -1.00 -104.11 325.50 3.03 -101.08 By element: Atomic # 1 Polarization: 19.99 SS G_CDS: -1.63 Total: 18.37 kcal Atomic # 6 Polarization: 38.99 SS G_CDS: 4.63 Total: 43.62 kcal Atomic # 7 Polarization: -17.86 SS G_CDS: -4.07 Total: -21.93 kcal Atomic # 8 Polarization: -117.79 SS G_CDS: 0.60 Total: -117.20 kcal Atomic # 9 Polarization: -27.44 SS G_CDS: 3.50 Total: -23.94 kcal Total: -104.11 3.03 -101.08 kcal The number of atoms in the molecule is 36 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. REAL300013477269.mol2 37 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 304.333 kcal (2) G-P(sol) polarization free energy of solvation -104.108 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 200.225 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.032 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.076 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.257 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.33 seconds