Wall clock time and date at job start Wed Jan 15 2020 11:11:29 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 C 1.52999 * 109.46992 * 179.97438 * 11 10 2 13 12 H 1.09004 * 112.85014 * 314.66780 * 12 11 10 14 13 C 1.53780 * 113.61569 * 85.86277 * 12 11 10 15 14 C 1.53779 * 87.08301 * 139.98317 * 14 12 11 16 15 H 1.08999 * 113.61743 * 220.02357 * 15 14 12 17 16 N 1.46501 * 113.61715 * 89.20086 * 15 14 12 18 17 C 1.34778 * 119.99925 * 154.99937 * 17 15 14 19 18 O 1.21583 * 120.00119 * 0.02562 * 18 17 15 20 19 C 1.47508 * 119.99725 * 180.02562 * 18 17 15 21 20 N 1.31184 * 122.58333 * 0.29066 * 20 18 17 22 21 S 1.56189 * 108.93813 * 179.97438 * 21 20 18 23 22 N 1.69334 * 97.40042 * 0.02562 * 22 21 20 24 23 C 1.30929 * 106.29986 * 359.74594 * 23 22 21 25 24 O 1.35793 * 123.73724 * 180.02562 * 24 23 22 26 25 C 1.53785 * 113.61579 * 183.47146 * 12 11 10 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 30 29 H 1.08995 * 109.47421 * 299.99467 * 11 10 2 31 30 H 1.09001 * 109.47621 * 60.00103 * 11 10 2 32 31 H 1.08998 * 113.61351 * 254.52879 * 14 12 11 33 32 H 1.09004 * 113.61334 * 25.43480 * 14 12 11 34 33 H 0.96996 * 119.99695 * 334.99929 * 17 15 14 35 34 H 1.09002 * 113.57534 * 334.56179 * 26 12 11 36 35 H 1.08994 * 113.70178 * 105.51636 * 26 12 11 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 2.1486 -3.5987 0.0164 12 1 2.9604 -3.4647 -0.6986 13 6 2.6262 -3.9947 1.4235 14 6 2.5277 -5.4576 0.9598 15 1 2.1254 -6.1298 1.7176 16 7 3.7586 -5.9630 0.3467 17 6 4.0205 -7.2851 0.3522 18 8 3.2351 -8.0583 0.8656 19 6 5.2601 -7.7939 -0.2646 20 7 6.1446 -7.0051 -0.8271 21 16 7.3234 -7.8728 -1.3722 22 7 6.7256 -9.3815 -0.8886 23 6 5.5844 -9.1498 -0.2900 24 8 4.7997 -10.1230 0.2402 25 6 1.4799 -4.9813 -0.0628 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 2.8568 -1.1670 0.0053 29 1 0.5274 -2.4895 0.9013 30 1 0.5280 -2.4978 -0.8787 31 1 3.6442 -3.6745 1.6452 32 1 1.9194 -3.7383 2.2128 33 1 4.3849 -5.3461 -0.0632 34 1 0.4592 -4.9945 0.3195 35 1 1.5738 -5.4581 -1.0384 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 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031055192.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:11:29 Heat of formation + Delta-G solvation = 294.564269 kcal Electronic energy + Delta-G solvation = -31768.950265 eV Core-core repulsion = 25940.155428 eV Total energy + Delta-G solvation = -5828.794837 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 36.19 seconds Orbital eigenvalues (eV) -43.72986 -43.63661 -42.94165 -42.70343 -42.40064 -40.92352 -40.06296 -38.83573 -37.20567 -35.62158 -33.26771 -32.29028 -31.10792 -29.94006 -27.85963 -26.02620 -25.49064 -22.97148 -21.81231 -21.02634 -19.41470 -18.93825 -18.35790 -17.68671 -17.15872 -17.05831 -16.61862 -15.90747 -15.34621 -15.06413 -14.76894 -14.55531 -14.48621 -14.07160 -14.00510 -13.94928 -13.81574 -13.39949 -13.38608 -13.27701 -13.14479 -13.09540 -12.77840 -12.75124 -12.69302 -12.47104 -12.20644 -12.18898 -12.14428 -11.55302 -11.45817 -11.35817 -11.13242 -10.97291 -10.82448 -10.59563 -10.44111 -10.41481 -10.14761 -10.05816 -9.41750 -9.04280 -8.76759 -8.49861 -7.48823 -6.42086 -4.14750 -3.92356 -2.50160 1.24573 1.48141 1.59466 2.63362 3.11795 3.19108 3.28317 3.28954 3.48513 3.52479 4.04724 4.13026 4.28043 4.52017 4.66870 4.74875 5.04997 5.07171 5.23765 5.39408 5.42144 5.51277 5.72799 5.77691 5.81028 6.01052 6.10389 6.18653 6.64508 6.82879 6.87238 7.87325 8.45583 8.84608 9.38649 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.021718 B = 0.001741 C = 0.001661 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1288.930241 B =16074.411419 C =16851.150841 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.455 6.455 2 C 0.464 3.536 3 C 0.356 3.644 4 F 0.003 6.997 5 F -0.199 7.199 6 F -0.074 7.074 7 F -0.287 7.287 8 F -0.201 7.201 9 N -0.704 5.704 10 C 0.132 3.868 11 C -0.128 4.128 12 H 0.102 0.898 13 C -0.144 4.144 14 C 0.126 3.874 15 H 0.105 0.895 16 N -0.714 5.714 17 C 0.608 3.392 18 O -0.500 6.500 19 C -0.054 4.054 20 N -0.500 5.500 21 S 0.392 5.608 22 N -0.597 5.597 23 C 0.384 3.616 24 O -0.658 6.658 25 C -0.141 4.141 26 H 0.176 0.824 27 H 0.183 0.817 28 H 0.410 0.590 29 H 0.084 0.916 30 H 0.082 0.918 31 H 0.077 0.923 32 H 0.097 0.903 33 H 0.402 0.598 34 H 0.094 0.906 35 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.049 24.013 -0.524 24.211 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 -0.327 6.327 2 C 0.245 3.755 3 C 0.308 3.692 4 F 0.003 6.997 5 F -0.197 7.197 6 F -0.073 7.073 7 F -0.284 7.284 8 F -0.198 7.198 9 N -0.359 5.359 10 C 0.011 3.989 11 C -0.147 4.147 12 H 0.120 0.880 13 C -0.182 4.182 14 C 0.020 3.980 15 H 0.123 0.877 16 N -0.369 5.369 17 C 0.390 3.610 18 O -0.371 6.371 19 C -0.246 4.246 20 N -0.347 5.347 21 S 0.432 5.568 22 N -0.473 5.473 23 C 0.166 3.834 24 O -0.565 6.565 25 C -0.181 4.181 26 H 0.193 0.807 27 H 0.201 0.799 28 H 0.245 0.755 29 H 0.102 0.898 30 H 0.100 0.900 31 H 0.095 0.905 32 H 0.115 0.885 33 H 0.237 0.763 34 H 0.113 0.887 35 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges -3.226 23.368 -0.842 23.604 hybrid contribution -0.911 0.824 0.486 1.321 sum -4.137 24.192 -0.356 24.546 Atomic orbital electron populations 1.91055 1.12309 1.84959 1.44364 1.20315 0.90037 0.84781 0.80380 1.30982 0.69465 0.58511 1.10270 1.99968 1.25885 1.87019 1.86859 1.99916 1.45358 1.88215 1.86239 1.99949 1.80558 1.72634 1.54201 1.99927 1.59767 1.70619 1.98043 1.99916 1.95653 1.99503 1.24699 1.45790 1.11063 1.03978 1.75025 1.21768 0.94481 0.78726 1.03889 1.22960 0.98839 0.93877 0.99044 0.88028 1.23479 1.02590 0.96005 0.96098 1.21676 0.85823 0.94753 0.95778 0.87656 1.45532 1.22530 1.07721 1.61098 1.17050 0.84056 0.81282 0.78626 1.90814 1.47018 1.55896 1.43344 1.22867 0.98098 0.93918 1.09737 1.72066 1.08607 1.39084 1.14922 1.81485 1.26640 0.94943 1.53743 1.77561 1.19672 1.13595 1.36476 1.20863 0.87022 0.89787 0.85730 1.93950 1.55300 1.46823 1.60409 1.23466 0.99389 0.93495 1.01702 0.80678 0.79944 0.75490 0.89818 0.89974 0.90464 0.88474 0.76251 0.88707 0.90205 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 763. 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 -0.46 -4.42 12.46 5.55 0.07 -4.35 16 2 C 0.46 1.85 7.15 -10.98 -0.08 1.77 16 3 C 0.36 0.54 5.47 36.01 0.20 0.73 16 4 F 0.00 0.04 16.66 2.25 0.04 0.07 16 5 F -0.20 -2.18 15.87 2.25 0.04 -2.14 16 6 F -0.07 -0.88 13.72 2.25 0.03 -0.85 16 7 F -0.29 -3.26 15.88 2.25 0.04 -3.22 16 8 F -0.20 -2.57 13.70 2.25 0.03 -2.54 16 9 N -0.70 -1.02 5.56 -60.30 -0.33 -1.36 16 10 C 0.13 0.53 5.50 -4.04 -0.02 0.51 16 11 C -0.13 -0.63 3.63 -89.81 -0.33 -0.95 16 12 H 0.10 0.43 8.14 -51.93 -0.42 0.01 16 13 C -0.14 -0.88 7.38 -25.92 -0.19 -1.07 16 14 C 0.13 1.41 4.33 -67.02 -0.29 1.12 16 15 H 0.11 1.42 7.46 -51.93 -0.39 1.03 16 16 N -0.71 -10.71 5.26 -53.98 -0.28 -11.00 16 17 C 0.61 13.55 7.81 -12.48 -0.10 13.46 16 18 O -0.50 -13.18 15.32 -13.00 -0.20 -13.38 16 19 C -0.05 -1.34 6.69 -83.92 -0.56 -1.90 16 20 N -0.50 -10.54 10.83 24.03 0.26 -10.28 16 21 S 0.39 8.20 24.20 -107.50 -2.60 5.60 16 22 N -0.60 -16.60 12.18 28.50 0.35 -16.25 16 23 C 0.38 11.58 8.19 -17.49 -0.14 11.44 16 24 O -0.66 -23.35 17.64 -37.38 -0.66 -24.00 16 25 C -0.14 -1.19 7.46 -25.82 -0.19 -1.38 16 26 H 0.18 -0.56 7.65 -51.92 -0.40 -0.96 16 27 H 0.18 -0.60 7.65 -51.93 -0.40 -1.00 16 28 H 0.41 -0.90 8.47 -40.82 -0.35 -1.25 16 29 H 0.08 0.40 7.88 -51.93 -0.41 -0.01 16 30 H 0.08 0.41 8.14 -51.93 -0.42 -0.01 16 31 H 0.08 0.43 8.14 -51.93 -0.42 0.01 16 32 H 0.10 0.49 7.92 -51.93 -0.41 0.08 16 33 H 0.40 5.16 8.19 -40.82 -0.33 4.83 16 34 H 0.09 0.68 8.10 -51.93 -0.42 0.26 16 35 H 0.08 0.81 8.14 -51.93 -0.42 0.39 16 LS Contribution 338.75 15.07 5.10 5.10 Total: -1.00 -46.86 338.75 -4.63 -51.48 By element: Atomic # 1 Polarization: 8.18 SS G_CDS: -4.79 Total: 3.39 kcal Atomic # 6 Polarization: 25.43 SS G_CDS: -1.71 Total: 23.72 kcal Atomic # 7 Polarization: -38.87 SS G_CDS: -0.01 Total: -38.89 kcal Atomic # 8 Polarization: -40.94 SS G_CDS: -0.79 Total: -41.73 kcal Atomic # 9 Polarization: -8.86 SS G_CDS: 0.17 Total: -8.69 kcal Atomic # 16 Polarization: 8.20 SS G_CDS: -2.60 Total: 5.60 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -46.86 -4.63 -51.48 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. REAL300031055192.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 346.048 kcal (2) G-P(sol) polarization free energy of solvation -46.857 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.191 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.627 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.484 kcal (6) G-S(sol) free energy of system = (1) + (5) 294.564 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.20 seconds