Wall clock time and date at job start Mon Jan 13 2020 20:09:11 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 1.21554 * 1 3 3 C 1.47849 * 119.99885 * 2 1 4 4 C 1.39572 * 120.14564 * 332.71787 * 3 2 1 5 5 C 1.37956 * 119.85298 * 180.02562 * 4 3 2 6 6 C 1.38354 * 120.14661 * 0.02562 * 5 4 3 7 Xx 1.81002 * 119.85484 * 180.02562 * 6 5 4 8 7 F 7.66770 * 120.00222 * 359.97438 * 2 1 3 9 8 F 1.61004 * 89.99804 * 135.00171 * 7 6 5 10 9 F 1.60993 * 89.99882 * 315.00100 * 7 6 5 11 10 F 1.61002 * 89.99997 * 224.99914 * 7 6 5 12 11 F 1.60998 * 89.99676 * 44.99952 * 7 6 5 13 12 C 1.38360 * 120.29329 * 359.97438 * 6 5 4 14 13 C 1.37960 * 120.14122 * 359.72170 * 13 6 5 15 14 N 1.34778 * 120.00071 * 179.72473 * 2 1 3 16 15 C 1.47425 * 125.64843 * 183.96652 * 15 2 1 17 16 C 1.54912 * 104.83107 * 204.09304 * 16 15 2 18 17 C 1.55154 * 101.58135 * 322.99372 * 17 16 15 19 18 C 1.47028 * 125.64666 * 3.66395 * 15 2 1 20 19 H 1.09002 * 109.60770 * 59.58766 * 19 15 2 21 20 C 1.50693 * 110.28886 * 298.49350 * 19 15 2 22 21 N 1.32108 * 126.53514 * 315.81062 * 21 19 15 23 22 N 1.28945 * 107.64084 * 179.97438 * 22 21 19 24 23 N 1.28785 * 108.89008 * 359.97438 * 23 22 21 25 24 N 1.28940 * 108.89569 * 359.75195 * 24 23 22 26 25 H 1.07998 * 120.07114 * 359.97438 * 4 3 2 27 26 H 1.08005 * 119.92363 * 179.97438 * 5 4 3 28 27 H 1.07995 * 119.92944 * 179.97438 * 13 6 5 29 28 H 1.08005 * 120.07245 * 180.02562 * 14 13 6 30 29 H 1.08998 * 110.36980 * 322.93752 * 16 15 2 31 30 H 1.09004 * 110.36479 * 85.25763 * 16 15 2 32 31 H 1.08999 * 111.00477 * 81.07156 * 17 16 15 33 32 H 1.09002 * 111.00202 * 204.92309 * 17 16 15 34 33 H 1.08998 * 110.71908 * 153.86723 * 18 17 16 35 34 H 1.09003 * 110.72281 * 277.13364 * 18 17 16 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 1.9548 1.2804 0.0000 4 6 1.3762 2.4238 -0.5532 5 6 2.0716 3.6153 -0.5505 6 6 3.3400 3.6783 -0.0014 7 9 5.0496 6.6403 -0.0030 8 9 4.6705 5.0000 1.5318 9 9 3.8194 5.4914 -1.5345 10 9 5.5728 4.4792 -0.4927 11 9 2.9171 6.0123 0.4899 12 6 3.9193 2.5486 0.5486 13 6 3.2321 1.3523 0.5579 14 7 1.8894 -1.1672 0.0056 15 6 3.3540 -1.3133 0.0892 16 6 3.6517 -2.6941 -0.5469 17 6 2.4396 -3.5301 -0.0579 18 6 1.2853 -2.5058 -0.0643 19 1 0.7110 -2.6002 -0.9859 20 6 0.3882 -2.7369 1.1243 21 7 0.6582 -2.4399 2.3829 22 7 -0.3586 -2.7908 3.0939 23 7 -1.2545 -3.2967 2.3193 24 7 -0.8207 -3.2690 1.1054 25 1 0.3867 2.3756 -0.9832 26 1 1.6252 4.5006 -0.9787 27 1 4.9098 2.6043 0.9753 28 1 3.6852 0.4712 0.9879 29 1 3.8471 -0.5216 -0.4748 30 1 3.6781 -1.2972 1.1298 31 1 3.6674 -2.6279 -1.6347 32 1 4.5878 -3.1049 -0.1685 33 1 2.2342 -4.3503 -0.7457 34 1 2.6117 -3.9054 0.9509 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019903567.mol2 35 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 20:09:11 Heat of formation + Delta-G solvation = 403.284956 kcal Electronic energy + Delta-G solvation = -31339.523602 eV Core-core repulsion = 25897.314813 eV Total energy + Delta-G solvation = -5442.208789 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 336.093 amu Computer time = 14.67 seconds Orbital eigenvalues (eV) -44.33402 -44.21382 -44.10701 -44.03513 -43.54373 -43.33606 -41.99528 -40.21547 -38.54865 -33.98962 -32.96887 -32.82046 -32.42937 -31.85862 -29.18534 -26.10421 -24.57728 -23.89679 -22.97368 -22.59517 -22.06228 -20.56222 -18.74455 -17.78807 -17.42319 -16.84338 -16.58698 -16.26272 -16.09695 -15.69774 -15.35665 -15.22896 -15.09944 -15.08418 -14.70340 -14.43833 -14.33286 -14.29892 -14.19516 -14.11094 -13.99445 -13.96267 -13.83918 -13.74027 -13.62658 -13.55604 -13.36473 -12.92721 -12.67143 -12.28593 -12.24223 -11.98645 -11.83644 -11.68474 -11.43276 -11.36625 -11.20159 -10.95187 -10.89108 -10.64215 -10.61602 -10.01446 -9.71485 -5.21288 -4.76075 -3.30390 -1.18877 -0.58019 1.19516 1.59405 1.99906 2.20010 2.32979 2.56010 2.84647 3.00966 3.27495 3.30444 3.54817 3.73213 3.75560 3.99334 4.12146 4.19542 4.24025 4.26716 4.35124 4.53405 4.63565 4.67490 4.72994 4.86756 4.92014 5.12553 5.19215 5.37708 5.44678 5.68770 5.97528 6.35028 6.38461 6.90006 9.08094 Molecular weight = 336.09amu Principal moments of inertia in cm(-1) A = 0.020433 B = 0.003244 C = 0.003082 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1370.014250 B = 8628.486248 C = 9083.877440 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.567 6.567 2 C 0.564 3.436 3 C -0.104 4.104 4 C 0.003 3.997 5 C -0.104 4.104 6 C 0.361 3.639 7 F -0.209 7.209 8 F -0.161 7.161 9 F -0.162 7.162 10 F -0.152 7.152 11 F -0.169 7.169 12 C -0.097 4.097 13 C -0.024 4.024 14 N -0.591 5.591 15 C 0.068 3.932 16 C -0.111 4.111 17 C -0.116 4.116 18 C 0.244 3.756 19 H 0.079 0.921 20 C 0.069 3.931 21 N -0.386 5.386 22 N -0.225 5.225 23 N -0.226 5.226 24 N -0.412 5.412 25 H 0.196 0.804 26 H 0.203 0.797 27 H 0.212 0.788 28 H 0.217 0.783 29 H 0.129 0.871 30 H 0.092 0.908 31 H 0.102 0.898 32 H 0.119 0.881 33 H 0.098 0.902 34 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.613 6.530 -11.074 20.225 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 -0.446 6.446 2 C 0.353 3.647 3 C -0.107 4.107 4 C -0.015 4.015 5 C -0.121 4.121 6 C 0.356 3.644 7 F -0.209 7.209 8 F -0.159 7.159 9 F -0.161 7.161 10 F -0.151 7.151 11 F -0.168 7.168 12 C -0.114 4.114 13 C -0.041 4.041 14 N -0.322 5.322 15 C -0.052 4.052 16 C -0.149 4.149 17 C -0.155 4.155 18 C 0.137 3.863 19 H 0.097 0.903 20 C -0.215 4.215 21 N -0.251 5.251 22 N -0.217 5.217 23 N -0.218 5.218 24 N -0.275 5.275 25 H 0.213 0.787 26 H 0.220 0.780 27 H 0.229 0.771 28 H 0.233 0.767 29 H 0.147 0.853 30 H 0.110 0.890 31 H 0.121 0.879 32 H 0.138 0.862 33 H 0.117 0.883 34 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges 14.239 6.373 -10.195 18.636 hybrid contribution 0.245 1.313 -0.160 1.345 sum 14.484 7.685 -10.355 19.393 Atomic orbital electron populations 1.90907 1.15457 1.87167 1.51065 1.17968 0.86359 0.83318 0.77086 1.20380 0.95580 0.94035 1.00712 1.21520 0.99966 0.84870 0.95165 1.21877 0.88855 1.01308 1.00077 1.27928 0.82035 0.47071 1.07318 2.00000 1.88250 1.95165 1.37445 1.99922 1.91913 1.98457 1.25634 1.99918 1.99740 1.90190 1.26219 1.99919 1.81161 1.75789 1.58220 1.99921 1.61383 1.96362 1.59113 1.22054 1.06064 0.84051 0.99246 1.22436 0.91115 0.94912 0.95625 1.48426 1.09590 1.03961 1.70260 1.23319 0.77564 1.01232 1.03048 1.22845 0.97693 0.91998 1.02334 1.22649 0.93353 0.96945 1.02531 1.19546 0.92736 0.83243 0.90751 0.90343 1.26166 0.94507 1.05435 0.95407 1.74421 1.23512 1.24266 1.02852 1.77865 0.98412 1.17435 1.27981 1.77893 1.25771 1.21899 0.96215 1.74534 1.12004 1.24023 1.16984 0.78714 0.78034 0.77114 0.76703 0.85336 0.89046 0.87917 0.86250 0.88328 0.92357 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 321. 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 -0.57 -23.59 16.42 -3.88 -0.06 -23.65 16 2 C 0.56 16.30 7.46 86.79 0.65 16.95 16 3 C -0.10 -1.71 5.70 -20.09 -0.11 -1.83 16 4 C 0.00 0.04 9.59 22.52 0.22 0.25 16 5 C -0.10 -1.26 8.60 22.23 0.19 -1.07 16 6 C 0.36 5.64 4.83 22.33 0.11 5.75 16 7 F -0.21 -7.85 16.66 44.97 0.75 -7.10 16 8 F -0.16 -4.61 15.30 44.97 0.69 -3.92 16 9 F -0.16 -4.54 15.29 44.97 0.69 -3.85 16 10 F -0.15 -4.05 15.30 44.97 0.69 -3.36 16 11 F -0.17 -5.05 15.30 44.97 0.69 -4.37 16 12 C -0.10 -0.93 8.60 22.23 0.19 -0.74 16 13 C -0.02 -0.22 7.94 22.53 0.18 -0.04 16 14 N -0.59 -15.57 3.07 -795.53 -2.44 -18.01 16 15 C 0.07 0.88 5.02 86.86 0.44 1.31 16 16 C -0.11 -1.25 7.09 31.99 0.23 -1.02 16 17 C -0.12 -2.77 6.47 31.78 0.21 -2.56 16 18 C 0.24 8.45 3.40 44.59 0.15 8.61 16 19 H 0.08 2.81 8.14 -2.39 -0.02 2.79 16 20 C 0.07 3.49 6.25 138.58 0.87 4.36 16 21 N -0.39 -21.36 12.43 -51.30 -0.64 -22.00 16 22 N -0.22 -13.98 13.47 37.02 0.50 -13.48 16 23 N -0.23 -14.38 13.47 37.02 0.50 -13.88 16 24 N -0.41 -24.46 12.43 -51.30 -0.64 -25.10 16 25 H 0.20 2.29 7.88 -2.91 -0.02 2.26 16 26 H 0.20 1.97 7.38 -2.91 -0.02 1.95 16 27 H 0.21 1.21 7.38 -2.91 -0.02 1.19 16 28 H 0.22 1.09 4.55 -2.91 -0.01 1.07 16 29 H 0.13 0.49 6.16 -2.39 -0.01 0.48 16 30 H 0.09 1.09 7.29 -2.38 -0.02 1.07 16 31 H 0.10 0.76 8.14 -2.39 -0.02 0.74 16 32 H 0.12 0.71 8.14 -2.39 -0.02 0.69 16 33 H 0.10 2.06 8.14 -2.39 -0.02 2.04 16 34 H 0.06 1.71 7.84 -2.39 -0.02 1.69 16 Total: -1.00 -96.57 311.15 3.82 -92.76 By element: Atomic # 1 Polarization: 16.19 SS G_CDS: -0.21 Total: 15.98 kcal Atomic # 6 Polarization: 26.68 SS G_CDS: 3.31 Total: 29.98 kcal Atomic # 7 Polarization: -89.75 SS G_CDS: -2.72 Total: -92.47 kcal Atomic # 8 Polarization: -23.59 SS G_CDS: -0.06 Total: -23.65 kcal Atomic # 9 Polarization: -26.10 SS G_CDS: 3.50 Total: -22.60 kcal Total: -96.57 3.82 -92.76 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. REAL300019903567.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 496.043 kcal (2) G-P(sol) polarization free energy of solvation -96.575 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 399.468 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.817 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.758 kcal (6) G-S(sol) free energy of system = (1) + (5) 403.285 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.67 seconds