Wall clock time and date at job start Tue Jan 14 2020 12:57:49 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 C 2 2 C 1.52998 * 1 3 3 C 1.52996 * 109.46821 * 2 1 4 4 C 1.52997 * 109.47300 * 119.99603 * 2 1 3 5 5 C 1.53003 * 109.47497 * 300.00456 * 4 2 1 6 6 C 1.50699 * 109.47335 * 179.97438 * 5 4 2 7 7 O 1.21917 * 119.99959 * 359.97438 * 6 5 4 8 8 O 1.21918 * 119.99648 * 180.02562 * 6 5 4 9 9 N 1.46497 * 109.47354 * 240.00170 * 2 1 3 10 10 C 1.34775 * 120.00181 * 59.99479 * 9 2 1 11 11 O 1.21583 * 119.99719 * 0.02562 * 10 9 2 12 12 N 1.34777 * 119.99797 * 180.02562 * 10 9 2 13 13 C 1.39950 * 119.99566 * 175.36708 * 12 10 9 14 14 C 1.38844 * 120.07126 * 35.34620 * 13 12 10 15 15 C 1.38137 * 119.92804 * 179.97438 * 14 13 12 16 16 C 1.38258 * 120.06851 * 0.02562 * 15 14 13 17 17 C 1.38300 * 120.14429 * 359.97438 * 16 15 14 18 Xx 1.80991 * 119.96573 * 179.97438 * 17 16 15 19 18 F 8.83838 * 114.38699 * 194.00144 * 9 1 2 20 19 F 1.60998 * 90.00340 * 315.00500 * 18 17 16 21 20 F 1.61001 * 89.99997 * 135.00564 * 18 17 16 22 21 F 1.60997 * 89.99969 * 45.00528 * 18 17 16 23 22 F 1.60999 * 90.00368 * 225.00434 * 18 17 16 24 23 C 1.38094 * 120.06454 * 359.70635 * 17 16 15 25 24 H 1.09003 * 109.47470 * 60.00159 * 1 2 3 26 25 H 1.09001 * 109.46914 * 180.02562 * 1 2 3 27 26 H 1.08999 * 109.47487 * 300.00011 * 1 2 3 28 27 H 1.09004 * 109.47639 * 60.00215 * 3 2 1 29 28 H 1.09000 * 109.47179 * 180.02562 * 3 2 1 30 29 H 1.08999 * 109.47215 * 299.99697 * 3 2 1 31 30 H 1.09001 * 109.47195 * 60.00101 * 4 2 1 32 31 H 1.09000 * 109.47468 * 180.02562 * 4 2 1 33 32 H 1.09001 * 109.46608 * 300.00004 * 5 4 2 34 33 H 1.09000 * 109.46960 * 59.99445 * 5 4 2 35 34 H 0.97000 * 119.99717 * 240.00233 * 9 2 1 36 35 H 0.96999 * 120.00601 * 355.36403 * 12 10 9 37 36 H 1.08004 * 120.03116 * 359.94907 * 14 13 12 38 37 H 1.08002 * 119.96298 * 179.97438 * 15 14 13 39 38 H 1.07999 * 119.92537 * 179.97438 * 16 15 14 40 39 H 1.08004 * 120.03249 * 179.97438 * 24 17 16 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 2.0399 1.4425 0.0000 4 6 2.0400 -0.7211 1.2493 5 6 1.5300 0.0001 2.4985 6 6 2.0319 -0.7106 3.7290 7 8 2.7321 -1.7023 3.6171 8 8 1.7368 -0.2944 4.8363 9 7 2.0184 -0.6905 -1.1961 10 6 1.6927 -0.2302 -2.4203 11 8 0.9940 0.7586 -2.5318 12 7 2.1417 -0.8658 -3.5206 13 6 1.7254 -0.4468 -4.7894 14 6 1.5127 0.9018 -5.0417 15 6 1.1023 1.3121 -6.2953 16 6 0.9030 0.3814 -7.2980 17 6 1.1141 -0.9627 -7.0499 18 9 0.6191 -3.2570 -9.5371 19 9 -0.5316 -1.4519 -8.7589 20 9 2.2336 -2.9024 -7.9731 21 9 1.6420 -1.2288 -9.3990 22 9 0.0600 -3.1254 -7.3329 23 6 1.5306 -1.3786 -5.8007 24 1 -0.3634 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3634 0.5138 0.8899 27 1 1.6766 1.9564 0.8900 28 1 3.1299 1.4426 -0.0005 29 1 1.6766 1.9563 -0.8900 30 1 1.6767 -1.7488 1.2493 31 1 3.1300 -0.7208 1.2495 32 1 1.8933 1.0278 2.4985 33 1 0.4400 0.0001 2.4985 34 1 2.5760 -1.4792 -1.1071 35 1 2.7532 -1.6136 -3.4333 36 1 1.6674 1.6292 -4.2585 37 1 0.9363 2.3610 -6.4920 38 1 0.5818 0.7047 -8.2771 39 1 1.6949 -2.4284 -5.6075 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013493682.mol2 40 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 12:57:49 Heat of formation + Delta-G solvation = 241.379502 kcal Electronic energy + Delta-G solvation = -32376.512142 eV Core-core repulsion = 26715.336756 eV Total energy + Delta-G solvation = -5661.175386 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 343.122 amu Computer time = 18.21 seconds Orbital eigenvalues (eV) -43.18924 -43.06696 -42.95454 -42.89162 -42.62050 -41.64630 -40.03007 -37.83519 -36.62070 -35.43646 -32.97112 -32.22024 -32.06110 -30.41811 -28.95859 -27.14587 -24.87362 -23.81461 -23.56276 -21.26564 -19.70028 -19.01264 -18.06616 -17.63137 -17.29228 -16.55087 -15.69686 -15.51613 -15.12370 -14.95115 -14.62729 -14.49961 -14.17040 -13.98100 -13.83283 -13.59122 -13.44898 -13.33686 -13.23326 -13.20063 -13.09943 -13.02598 -12.95974 -12.88586 -12.65107 -12.63461 -12.50649 -12.40497 -12.17552 -12.05943 -11.61668 -11.25389 -11.23454 -11.16396 -11.06291 -10.72513 -10.53269 -10.42742 -10.20248 -10.02773 -10.01241 -9.46672 -9.11879 -7.66613 -7.55709 -7.08501 -4.12657 -3.63042 -2.64626 -0.17882 -0.09439 1.84564 2.24545 2.71893 3.26945 3.48008 3.63131 3.78555 4.06409 4.13869 4.53242 4.85500 4.93907 5.09802 5.11723 5.13838 5.27211 5.31583 5.42921 5.69186 5.73561 5.84007 5.87997 6.03032 6.08345 6.18420 6.22573 6.36666 6.43843 6.46050 6.55607 6.93444 6.97928 7.02087 7.46064 7.99965 10.53712 10.90370 Molecular weight = 343.12amu Principal moments of inertia in cm(-1) A = 0.024235 B = 0.002261 C = 0.002168 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1155.098051 B =12382.674122 C =12911.330945 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.164 4.164 2 C 0.183 3.817 3 C -0.163 4.163 4 C -0.093 4.093 5 C -0.180 4.180 6 C 0.489 3.511 7 O -0.700 6.700 8 O -0.705 6.705 9 N -0.717 5.717 10 C 0.707 3.293 11 O -0.563 6.563 12 N -0.682 5.682 13 C 0.236 3.764 14 C -0.104 4.104 15 C -0.041 4.041 16 C -0.131 4.131 17 C 0.397 3.603 18 F -0.138 7.138 19 F -0.165 7.165 20 F -0.175 7.175 21 F -0.172 7.172 22 F -0.164 7.164 23 C -0.158 4.158 24 H 0.073 0.927 25 H 0.052 0.948 26 H 0.072 0.928 27 H 0.072 0.928 28 H 0.052 0.948 29 H 0.072 0.928 30 H 0.067 0.933 31 H 0.067 0.933 32 H 0.063 0.937 33 H 0.063 0.937 34 H 0.401 0.599 35 H 0.418 0.582 36 H 0.183 0.817 37 H 0.184 0.816 38 H 0.182 0.818 39 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.369 7.063 -25.759 26.712 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 -0.221 4.221 2 C 0.098 3.902 3 C -0.221 4.221 4 C -0.132 4.132 5 C -0.220 4.220 6 C 0.325 3.675 7 O -0.617 6.617 8 O -0.621 6.621 9 N -0.370 5.370 10 C 0.408 3.592 11 O -0.440 6.440 12 N -0.330 5.330 13 C 0.137 3.863 14 C -0.124 4.124 15 C -0.060 4.060 16 C -0.150 4.150 17 C 0.390 3.610 18 F -0.138 7.138 19 F -0.164 7.164 20 F -0.174 7.174 21 F -0.171 7.171 22 F -0.163 7.163 23 C -0.179 4.179 24 H 0.091 0.909 25 H 0.071 0.929 26 H 0.091 0.909 27 H 0.091 0.909 28 H 0.072 0.928 29 H 0.091 0.909 30 H 0.086 0.914 31 H 0.086 0.914 32 H 0.081 0.919 33 H 0.081 0.919 34 H 0.236 0.764 35 H 0.255 0.745 36 H 0.200 0.800 37 H 0.201 0.799 38 H 0.200 0.800 39 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges -0.855 7.768 -25.290 26.470 hybrid contribution 0.262 -1.864 -1.294 2.284 sum -0.593 5.904 -26.584 27.238 Atomic orbital electron populations 1.22273 0.94192 1.02259 1.03423 1.20609 0.94407 0.92594 0.82565 1.22267 1.00906 0.95476 1.03423 1.21496 1.01154 0.99304 0.91207 1.22675 1.00924 1.00590 0.97835 1.18283 0.79724 0.83098 0.86408 1.90600 1.47715 1.32987 1.90362 1.90631 1.68195 1.73832 1.29487 1.45591 1.54934 1.32749 1.03735 1.15894 0.80180 0.82946 0.80183 1.90879 1.41786 1.26320 1.84987 1.42842 1.49673 1.38113 1.02370 1.16872 0.96575 0.89569 0.83291 1.22108 0.96999 0.95038 0.98223 1.21341 0.96939 0.98695 0.88979 1.21931 1.03304 0.84951 1.04770 1.26207 1.06442 0.65775 0.62583 2.00000 1.21350 1.99112 1.93337 1.99923 1.28957 1.94296 1.93191 1.99920 1.20813 1.97474 1.99173 1.99919 1.42247 1.84183 1.90720 1.99921 1.50060 1.95300 1.71003 1.21357 1.04683 1.04657 0.87191 0.90854 0.92863 0.90936 0.90929 0.92840 0.90894 0.91438 0.91437 0.91870 0.91870 0.76418 0.74461 0.79981 0.79905 0.80046 0.79795 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 353. 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 -0.16 -2.25 8.05 37.16 0.30 -1.95 16 2 C 0.18 2.47 0.83 -131.83 -0.11 2.36 16 3 C -0.16 -2.14 8.05 37.16 0.30 -1.84 16 4 C -0.09 -1.70 3.67 -26.73 -0.10 -1.79 16 5 C -0.18 -4.10 5.07 -27.88 -0.14 -4.25 16 6 C 0.49 15.47 8.05 36.01 0.29 15.76 16 7 O -0.70 -23.76 16.88 -20.22 -0.34 -24.10 16 8 O -0.70 -25.08 18.00 -20.22 -0.36 -25.45 16 9 N -0.72 -7.13 5.11 -52.42 -0.27 -7.40 16 10 C 0.71 6.33 7.83 -86.92 -0.68 5.65 16 11 O -0.56 -6.20 10.00 5.29 0.05 -6.15 16 12 N -0.68 -3.67 5.34 -14.22 -0.08 -3.74 16 13 C 0.24 1.22 6.29 -83.69 -0.53 0.70 16 14 C -0.10 -0.44 8.70 -39.39 -0.34 -0.78 16 15 C -0.04 -0.09 10.04 -39.61 -0.40 -0.49 16 16 C -0.13 -0.58 8.62 -39.55 -0.34 -0.92 16 17 C 0.40 3.05 4.82 -39.61 -0.19 2.86 16 18 F -0.14 -2.46 16.66 2.25 0.04 -2.43 16 19 F -0.17 -2.32 15.31 2.25 0.03 -2.28 16 20 F -0.18 -2.48 15.29 2.25 0.03 -2.45 16 21 F -0.17 -2.36 15.30 2.25 0.03 -2.33 16 22 F -0.16 -2.41 15.32 2.25 0.03 -2.37 16 23 C -0.16 -0.93 8.54 -39.40 -0.34 -1.27 16 24 H 0.07 0.99 6.16 -51.93 -0.32 0.67 16 25 H 0.05 0.73 8.14 -51.93 -0.42 0.30 16 26 H 0.07 1.04 6.43 -51.93 -0.33 0.71 16 27 H 0.07 1.01 6.43 -51.93 -0.33 0.68 16 28 H 0.05 0.68 8.14 -51.93 -0.42 0.26 16 29 H 0.07 0.91 6.16 -51.93 -0.32 0.59 16 30 H 0.07 1.28 8.10 -51.93 -0.42 0.86 16 31 H 0.07 1.27 8.10 -51.93 -0.42 0.85 16 32 H 0.06 1.34 6.43 -51.93 -0.33 1.01 16 33 H 0.06 1.35 6.43 -51.93 -0.33 1.02 16 34 H 0.40 3.18 8.49 -40.82 -0.35 2.83 16 35 H 0.42 1.12 8.84 -40.82 -0.36 0.76 16 36 H 0.18 0.91 6.24 -52.48 -0.33 0.58 16 37 H 0.18 -0.23 8.06 -52.49 -0.42 -0.65 16 38 H 0.18 0.64 7.39 -52.49 -0.39 0.25 16 39 H 0.18 1.00 7.39 -52.48 -0.39 0.61 16 LS Contribution 338.71 15.07 5.10 5.10 Total: -1.00 -44.33 338.71 -3.89 -48.22 By element: Atomic # 1 Polarization: 17.23 SS G_CDS: -5.90 Total: 11.33 kcal Atomic # 6 Polarization: 16.32 SS G_CDS: -2.28 Total: 14.04 kcal Atomic # 7 Polarization: -10.80 SS G_CDS: -0.34 Total: -11.14 kcal Atomic # 8 Polarization: -55.04 SS G_CDS: -0.65 Total: -55.69 kcal Atomic # 9 Polarization: -12.03 SS G_CDS: 0.18 Total: -11.86 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -44.33 -3.89 -48.22 kcal The number of atoms in the molecule is 39 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. REAL300013493682.mol2 40 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 289.599 kcal (2) G-P(sol) polarization free energy of solvation -44.330 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 245.269 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.889 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.220 kcal (6) G-S(sol) free energy of system = (1) + (5) 241.380 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.21 seconds