Wall clock time and date at job start Thu Jan 16 2020 19:58:49 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 1.53006 * 1 3 3 H 1.09001 * 109.46998 * 2 1 4 4 N 1.46500 * 109.47249 * 240.00642 * 2 1 3 5 5 C 1.34770 * 120.00256 * 84.99846 * 4 2 1 6 6 O 1.21283 * 120.00026 * 359.97438 * 5 4 2 7 7 C 1.50701 * 119.99922 * 180.02562 * 5 4 2 8 Xx 1.81002 * 109.47119 * 179.97438 * 7 5 4 9 8 F 6.49549 * 100.95529 * 283.32061 * 2 1 3 10 9 F 1.60997 * 90.00136 * 315.00390 * 8 7 5 11 10 F 1.61000 * 89.99831 * 134.99784 * 8 7 5 12 11 F 1.61003 * 89.99980 * 44.99935 * 8 7 5 13 12 F 1.60996 * 90.00246 * 225.00063 * 8 7 5 14 13 C 1.52997 * 109.47127 * 120.00132 * 2 1 3 15 14 C 1.53948 * 113.74309 * 203.32669 * 14 2 1 16 15 N 1.47578 * 86.11700 * 137.95521 * 15 14 2 17 16 C 1.34768 * 134.49301 * 155.36163 * 16 15 14 18 17 O 1.21600 * 120.00344 * 0.02562 * 17 16 15 19 18 C 1.47510 * 120.00156 * 179.97438 * 17 16 15 20 19 N 1.31178 * 122.58246 * 0.29306 * 19 17 16 21 20 S 1.56187 * 108.94178 * 179.97438 * 20 19 17 22 21 N 1.69343 * 97.39773 * 0.02562 * 21 20 19 23 22 C 1.30927 * 106.29795 * 359.74608 * 22 21 20 24 23 O 1.35796 * 123.73436 * 179.97438 * 23 22 21 25 24 C 1.47584 * 91.01399 * 335.35846 * 16 15 14 26 25 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 27 26 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 28 27 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 29 28 H 0.97005 * 119.99374 * 264.99912 * 4 2 1 30 29 H 1.08991 * 109.47241 * 299.99575 * 7 5 4 31 30 H 1.09000 * 109.47273 * 60.00364 * 7 5 4 32 31 H 1.08998 * 112.94237 * 71.59228 * 14 2 1 33 32 H 1.08997 * 113.76672 * 252.25468 * 15 14 2 34 33 H 1.08997 * 113.76595 * 23.65177 * 15 14 2 35 34 H 1.08995 * 113.77187 * 270.33827 * 25 16 15 36 35 H 1.09003 * 113.76541 * 138.94416 * 25 16 15 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 1.5301 0.0000 0.0000 3 1 1.8934 1.0277 0.0000 4 7 2.0184 -0.6905 -1.1962 5 6 2.1471 -0.0181 -2.3571 6 8 1.8582 1.1586 -2.4116 7 6 2.6490 -0.7286 -3.5877 8 9 2.7645 1.4693 -6.2055 9 9 1.2513 0.9874 -4.5728 10 9 4.1674 -0.1185 -5.3739 11 9 3.3900 1.5373 -4.0181 12 9 2.0286 -0.6684 -5.9287 13 6 2.0401 -0.7213 1.2492 14 6 3.4667 -0.3146 1.6608 15 7 2.9584 -0.3121 3.0463 16 6 3.5238 -0.4655 4.2600 17 8 4.7213 -0.6545 4.3534 18 6 2.6900 -0.4030 5.4752 19 7 1.3937 -0.2064 5.4333 20 16 0.8347 -0.1983 6.8916 21 7 2.3049 -0.4596 7.6902 22 6 3.2183 -0.5535 6.7569 23 8 4.5357 -0.7650 7.0096 24 6 1.5823 -0.0741 2.5689 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8899 27 1 -0.3633 0.5139 -0.8900 28 1 2.2491 -1.6317 -1.1527 29 1 3.6480 -1.1210 -3.3987 30 1 1.9760 -1.5503 -3.8327 31 1 1.8828 -1.7992 1.2114 32 1 4.2152 -1.0833 1.4688 33 1 3.7640 0.6701 1.3001 34 1 1.3262 0.9812 2.4750 35 1 0.8265 -0.6507 3.1020 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300033680246.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:58:49 Heat of formation + Delta-G solvation = 316.007124 kcal Electronic energy + Delta-G solvation = -32649.730397 eV Core-core repulsion = 26821.865392 eV Total energy + Delta-G solvation = -5827.865005 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 17.20 seconds Orbital eigenvalues (eV) -43.68952 -43.58264 -42.86777 -42.65930 -42.35811 -41.09190 -40.04824 -38.56723 -36.99801 -35.81084 -32.81028 -32.43072 -30.09523 -29.70455 -28.75596 -26.20895 -25.43398 -23.69751 -21.58843 -21.05340 -19.68078 -18.55212 -18.35607 -17.68311 -17.36455 -16.86244 -16.36746 -15.62140 -15.37182 -14.93957 -14.63092 -14.43906 -14.26838 -14.17310 -13.95996 -13.90593 -13.34358 -13.29702 -13.17562 -13.12460 -13.09644 -12.90971 -12.78244 -12.68842 -12.57433 -12.41881 -12.26902 -12.21895 -12.14256 -12.08164 -11.47035 -11.40456 -11.26341 -11.09201 -11.02160 -10.83347 -10.39906 -10.38099 -10.12165 -10.05137 -9.33935 -9.02776 -8.51849 -8.42185 -7.47970 -6.40685 -4.09896 -3.87719 -2.46098 1.28898 1.50212 1.61398 2.61795 3.05134 3.13715 3.22256 3.32743 3.37955 3.48625 3.93624 4.18647 4.57128 4.59545 4.70405 4.83564 5.01456 5.04480 5.23311 5.35634 5.36490 5.49136 5.59958 5.69612 5.75549 5.96871 6.01173 6.24584 6.28121 6.72664 6.92312 7.92630 8.44500 8.82555 9.39439 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.024736 B = 0.002040 C = 0.001947 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1131.694985 B =13725.200906 C =14378.680535 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.168 4.168 2 C 0.157 3.843 3 H 0.104 0.896 4 N -0.701 5.701 5 C 0.466 3.534 6 O -0.452 6.452 7 C 0.357 3.643 8 F 0.001 6.999 9 F -0.201 7.201 10 F -0.285 7.285 11 F -0.071 7.071 12 F -0.204 7.204 13 C -0.141 4.141 14 C 0.115 3.885 15 N -0.643 5.643 16 C 0.629 3.371 17 O -0.500 6.500 18 C -0.049 4.049 19 N -0.493 5.493 20 S 0.388 5.612 21 N -0.597 5.597 22 C 0.384 3.616 23 O -0.659 6.659 24 C 0.134 3.866 25 H 0.064 0.936 26 H 0.080 0.920 27 H 0.065 0.935 28 H 0.409 0.591 29 H 0.184 0.816 30 H 0.175 0.825 31 H 0.111 0.889 32 H 0.082 0.918 33 H 0.082 0.918 34 H 0.082 0.918 35 H 0.096 0.904 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.499 -4.006 -22.271 24.541 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 -0.226 4.226 2 C 0.054 3.946 3 H 0.122 0.878 4 N -0.356 5.356 5 C 0.247 3.753 6 O -0.324 6.324 7 C 0.308 3.692 8 F 0.002 6.998 9 F -0.198 7.198 10 F -0.282 7.282 11 F -0.070 7.070 12 F -0.203 7.203 13 C -0.160 4.160 14 C -0.008 4.008 15 N -0.383 5.383 16 C 0.414 3.586 17 O -0.371 6.371 18 C -0.241 4.241 19 N -0.340 5.340 20 S 0.428 5.572 21 N -0.473 5.473 22 C 0.166 3.834 23 O -0.566 6.566 24 C 0.010 3.990 25 H 0.083 0.917 26 H 0.099 0.901 27 H 0.084 0.916 28 H 0.245 0.755 29 H 0.201 0.799 30 H 0.193 0.807 31 H 0.129 0.871 32 H 0.100 0.900 33 H 0.100 0.900 34 H 0.101 0.899 35 H 0.114 0.886 Dipole moment (debyes) X Y Z Total from point charges -10.164 -3.115 -21.110 23.636 hybrid contribution 1.470 -0.190 -1.343 2.001 sum -8.693 -3.304 -22.454 24.303 Atomic orbital electron populations 1.22218 0.93534 1.03082 1.03747 1.21318 0.95144 0.97571 0.80545 0.87799 1.45895 1.67392 1.14655 1.07628 1.20304 0.81263 0.89439 0.84243 1.91055 1.44681 1.14263 1.82354 1.30993 1.08891 0.71030 0.58278 1.99969 1.94967 1.14024 1.90884 1.99916 1.30315 1.95535 1.94012 1.99927 1.85441 1.64663 1.78174 1.99948 1.25303 1.92327 1.89440 1.99916 1.94051 1.35339 1.90999 1.23656 0.97398 1.01636 0.93343 1.23121 0.95524 1.01593 0.80576 1.49702 1.10357 1.73948 1.04256 1.16719 0.85978 0.76170 0.79720 1.90832 1.13909 1.47663 1.84682 1.22789 0.88846 1.14784 0.97681 1.72166 1.14697 1.17562 1.29581 1.81503 1.23510 1.62518 0.89653 1.77561 0.99285 1.44845 1.25576 1.20858 0.93023 0.84760 0.84748 1.93949 1.05877 1.67708 1.89056 1.22980 0.86607 1.00618 0.88800 0.91705 0.90137 0.91573 0.75542 0.79894 0.80737 0.87099 0.89993 0.89971 0.89944 0.88608 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 372. 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 -0.17 -0.80 9.29 37.16 0.35 -0.45 16 2 C 0.16 0.74 2.42 -67.93 -0.16 0.58 16 3 H 0.10 0.68 7.37 -51.93 -0.38 0.30 16 4 N -0.70 -1.23 5.08 -53.80 -0.27 -1.50 16 5 C 0.47 1.94 7.12 -10.99 -0.08 1.86 16 6 O -0.45 -4.39 12.13 5.55 0.07 -4.32 16 7 C 0.36 0.62 5.47 36.01 0.20 0.81 16 8 F 0.00 0.02 16.66 2.25 0.04 0.06 16 9 F -0.20 -2.58 13.71 2.25 0.03 -2.55 16 10 F -0.29 -3.36 15.87 2.25 0.04 -3.33 16 11 F -0.07 -0.87 13.71 2.25 0.03 -0.84 16 12 F -0.20 -2.28 15.88 2.25 0.04 -2.25 16 13 C -0.14 -0.92 3.50 -89.69 -0.31 -1.24 16 14 C 0.11 1.19 8.39 -2.97 -0.02 1.17 16 15 N -0.64 -10.41 3.61 -179.61 -0.65 -11.06 16 16 C 0.63 14.77 8.04 -12.49 -0.10 14.67 16 17 O -0.50 -13.82 16.45 -13.01 -0.21 -14.03 16 18 C -0.05 -1.25 6.68 -83.92 -0.56 -1.81 16 19 N -0.49 -10.59 9.33 24.03 0.22 -10.37 16 20 S 0.39 8.25 24.20 -107.50 -2.60 5.65 16 21 N -0.60 -16.81 12.18 28.50 0.35 -16.46 16 22 C 0.38 11.77 8.19 -17.49 -0.14 11.63 16 23 O -0.66 -23.71 17.64 -37.39 -0.66 -24.37 16 24 C 0.13 1.48 6.36 -2.97 -0.02 1.47 16 25 H 0.06 0.23 8.14 -51.93 -0.42 -0.19 16 26 H 0.08 0.42 7.43 -51.93 -0.39 0.03 16 27 H 0.07 0.40 8.14 -51.93 -0.42 -0.02 16 28 H 0.41 -0.88 8.60 -40.82 -0.35 -1.24 16 29 H 0.18 -0.53 7.65 -51.93 -0.40 -0.93 16 30 H 0.18 -0.55 7.65 -51.93 -0.40 -0.95 16 31 H 0.11 0.56 8.14 -51.93 -0.42 0.13 16 32 H 0.08 0.81 8.14 -51.93 -0.42 0.39 16 33 H 0.08 0.79 7.96 -51.93 -0.41 0.38 16 34 H 0.08 0.84 8.06 -51.93 -0.42 0.42 16 35 H 0.10 1.14 7.32 -51.93 -0.38 0.76 16 LS Contribution 336.48 15.07 5.07 5.07 Total: -1.00 -48.33 336.48 -4.20 -52.52 By element: Atomic # 1 Polarization: 3.91 SS G_CDS: -4.82 Total: -0.91 kcal Atomic # 6 Polarization: 29.55 SS G_CDS: -0.86 Total: 28.69 kcal Atomic # 7 Polarization: -39.04 SS G_CDS: -0.35 Total: -39.39 kcal Atomic # 8 Polarization: -41.92 SS G_CDS: -0.81 Total: -42.73 kcal Atomic # 9 Polarization: -9.08 SS G_CDS: 0.17 Total: -8.91 kcal Atomic # 16 Polarization: 8.25 SS G_CDS: -2.60 Total: 5.65 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -48.33 -4.20 -52.52 kcal The number of atoms in the molecule is 35 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. REAL300033680246.mol2 36 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 368.528 kcal (2) G-P(sol) polarization free energy of solvation -48.326 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 320.202 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.195 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.521 kcal (6) G-S(sol) free energy of system = (1) + (5) 316.007 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.20 seconds