Wall clock time and date at job start Wed Jan 15 2020 10:10:06 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 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.34114 * 125.40766 * 90.28240 * 4 3 2 6 6 C 1.47137 * 105.93691 * 180.02562 * 5 4 3 7 7 C 1.46956 * 127.22061 * 179.97438 * 6 5 4 8 8 O 1.22369 * 119.99951 * 0.02562 * 7 6 5 9 9 O 1.22373 * 120.00098 * 180.02562 * 7 6 5 10 10 C 1.36666 * 105.55875 * 359.97438 * 6 5 4 11 11 O 1.33553 * 108.35823 * 359.73672 * 10 6 5 12 12 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 13 13 C 1.50695 * 109.46944 * 66.04457 * 12 2 1 14 14 C 1.38211 * 120.00463 * 270.27282 * 13 12 2 15 15 C 1.38253 * 120.00479 * 180.02562 * 14 13 12 16 16 C 1.38222 * 119.99520 * 359.97295 * 15 14 13 17 17 C 1.38250 * 120.00414 * 359.97438 * 16 15 14 18 Xx 1.80997 * 120.00205 * 179.97438 * 17 16 15 19 18 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 20 19 F 1.61001 * 89.99860 * 314.99951 * 18 17 16 21 20 F 1.61002 * 90.00359 * 135.00229 * 18 17 16 22 21 F 1.60994 * 90.00195 * 44.99978 * 18 17 16 23 22 F 1.61004 * 89.99985 * 225.00284 * 18 17 16 24 23 C 1.38213 * 119.99638 * 359.81510 * 17 16 15 25 24 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 26 25 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 27 26 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 28 27 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 29 28 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 30 29 H 1.08001 * 127.03307 * 359.97438 * 5 4 3 31 30 H 1.08001 * 125.81971 * 179.97438 * 10 6 5 32 31 H 1.09002 * 109.46783 * 186.04686 * 12 2 1 33 32 H 1.09005 * 109.46676 * 306.04728 * 12 2 1 34 33 H 1.08005 * 119.99440 * 359.97438 * 14 13 12 35 34 H 1.07997 * 120.00444 * 179.97438 * 15 14 13 36 35 H 1.08001 * 119.99552 * 179.97438 * 16 15 14 37 36 H 1.08010 * 119.99989 * 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 7 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 0.5220 2.7580 -1.5224 6 6 0.6090 3.2169 -2.9177 7 6 -0.3703 4.0345 -3.6472 8 8 -1.3928 4.4082 -3.0884 9 8 -0.1631 4.3417 -4.8135 10 6 1.7914 2.7232 -3.3929 11 8 2.3857 2.0382 -2.4124 12 6 1.9955 -0.7660 1.1376 13 6 1.6370 -2.2204 0.9729 14 6 0.4487 -2.7021 1.4889 15 6 0.1200 -4.0365 1.3382 16 6 0.9795 -4.8888 0.6709 17 6 2.1676 -4.4068 0.1537 18 9 4.2939 -6.5156 -1.4979 19 9 3.0969 -6.6258 0.4369 20 9 3.4900 -4.4203 -1.8760 21 9 2.0482 -6.1476 -1.5266 22 9 4.5387 -4.8986 0.0876 23 6 2.4941 -3.0719 0.3006 24 1 -0.3634 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.5611 1.9274 0.8310 28 1 3.0797 1.3444 0.1083 29 1 -0.2768 2.9530 -0.8222 30 1 2.1809 2.8661 -4.3900 31 1 3.0798 -0.6611 1.1756 32 1 1.5611 -0.3872 2.0628 33 1 -0.2226 -2.0361 2.0107 34 1 -0.8083 -4.4129 1.7419 35 1 0.7230 -5.9313 0.5535 36 1 3.4225 -2.6954 -0.1031 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300010613794.mol2 37 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 10:10:06 Heat of formation + Delta-G solvation = 299.902099 kcal Electronic energy + Delta-G solvation = -31030.203225 eV Core-core repulsion = 25491.614437 eV Total energy + Delta-G solvation = -5538.588787 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 11.57 seconds Orbital eigenvalues (eV) -43.43185 -43.39138 -42.85926 -42.53598 -42.47574 -41.65447 -40.78755 -37.76438 -36.71682 -33.23741 -32.19512 -31.99097 -31.56654 -29.94084 -27.91755 -26.38954 -23.67686 -22.99354 -22.24316 -21.49616 -20.01414 -17.84924 -17.64188 -16.74584 -16.35733 -16.21800 -15.70406 -15.41174 -14.92297 -14.86714 -14.30274 -14.26533 -14.12852 -13.94315 -13.83599 -13.59685 -13.33005 -13.28370 -13.20313 -13.06563 -12.92007 -12.82810 -12.77736 -12.75158 -12.47938 -12.44821 -12.34826 -12.27102 -12.11771 -12.00797 -11.91162 -11.75271 -11.36983 -11.01904 -10.93401 -10.20625 -10.11962 -9.95208 -8.86919 -8.66275 -7.75579 -7.68350 -7.53812 -7.35684 -4.11407 -3.74305 -2.39664 -0.13518 0.00405 2.22515 2.44521 3.07190 3.31451 3.45772 3.53664 3.74656 3.92808 3.95935 4.00819 4.30990 4.65795 4.73516 4.86952 4.97470 5.02097 5.04181 5.12914 5.23964 5.32627 5.33919 5.39103 5.45970 5.80687 5.89191 6.05558 6.10322 6.49175 6.58250 6.61231 6.71202 6.88459 7.37373 7.91183 10.46870 10.91569 Molecular weight = 338.10amu Principal moments of inertia in cm(-1) A = 0.015882 B = 0.002793 C = 0.002627 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1762.527367 B =10022.269602 C =10656.358746 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.009 3.991 2 N -0.537 5.537 3 C 0.146 3.854 4 C -0.046 4.046 5 C -0.160 4.160 6 C -0.226 4.226 7 C 0.544 3.456 8 O -0.690 6.690 9 O -0.693 6.693 10 C -0.012 4.012 11 O -0.183 6.183 12 C 0.090 3.910 13 C -0.023 4.023 14 C -0.096 4.096 15 C -0.067 4.067 16 C -0.112 4.112 17 C 0.367 3.633 18 F -0.017 7.017 19 F -0.131 7.131 20 F -0.162 7.162 21 F -0.238 7.238 22 F -0.232 7.232 23 C -0.092 4.092 24 H 0.086 0.914 25 H 0.068 0.932 26 H 0.034 0.966 27 H 0.068 0.932 28 H 0.092 0.908 29 H 0.143 0.857 30 H 0.207 0.793 31 H 0.100 0.900 32 H 0.068 0.932 33 H 0.162 0.838 34 H 0.175 0.825 35 H 0.175 0.825 36 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.740 -19.694 20.854 29.072 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 -0.138 4.138 2 N -0.261 5.261 3 C 0.020 3.980 4 C -0.095 4.095 5 C -0.180 4.180 6 C -0.229 4.229 7 C 0.380 3.620 8 O -0.606 6.606 9 O -0.610 6.610 10 C -0.080 4.080 11 O -0.081 6.081 12 C -0.037 4.037 13 C -0.024 4.024 14 C -0.114 4.114 15 C -0.084 4.084 16 C -0.129 4.129 17 C 0.360 3.640 18 F -0.016 7.016 19 F -0.130 7.130 20 F -0.160 7.160 21 F -0.235 7.235 22 F -0.229 7.229 23 C -0.110 4.110 24 H 0.105 0.895 25 H 0.087 0.913 26 H 0.052 0.948 27 H 0.086 0.914 28 H 0.110 0.890 29 H 0.161 0.839 30 H 0.223 0.777 31 H 0.119 0.881 32 H 0.086 0.914 33 H 0.180 0.820 34 H 0.193 0.807 35 H 0.193 0.807 36 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 4.892 -19.801 20.216 28.717 hybrid contribution 0.601 -0.615 -0.006 0.860 sum 5.493 -20.416 20.209 29.247 Atomic orbital electron populations 1.22669 0.86200 1.02262 1.02716 1.61945 1.09228 1.13915 1.41056 1.20301 1.00974 0.86232 0.90519 1.21484 0.93795 1.05585 0.88680 1.22701 0.97739 1.00500 0.97076 1.24502 0.99252 1.04430 0.94731 1.15958 0.82860 0.78571 0.84606 1.90713 1.32116 1.63473 1.74325 1.90740 1.82941 1.66045 1.21280 1.24457 0.94298 0.96794 0.92410 1.83557 1.45344 1.60014 1.19162 1.21179 1.02347 0.86775 0.93434 1.19926 0.92196 0.95188 0.95042 1.21774 0.95890 0.96080 0.97703 1.21376 0.98357 0.91601 0.97083 1.21847 0.88572 1.05141 0.97386 1.26670 0.75063 0.73283 0.89020 1.99966 1.77161 1.24635 1.99886 1.99956 1.47345 1.85932 1.79815 1.99918 1.81961 1.36515 1.97616 1.99926 1.76229 1.95955 1.51374 1.99927 1.63890 1.60616 1.98426 1.21670 1.04142 0.86755 0.98419 0.89493 0.91293 0.94755 0.91422 0.88998 0.83901 0.77666 0.88131 0.91383 0.82036 0.80737 0.80727 0.80337 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 235. 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 0.01 0.09 8.91 60.07 0.53 0.62 16 2 N -0.54 -5.15 4.74 -245.82 -1.17 -6.31 16 3 C 0.15 1.63 5.48 -4.98 -0.03 1.60 16 4 C -0.05 -0.81 6.18 -35.76 -0.22 -1.03 16 5 C -0.16 -3.41 9.48 -37.42 -0.35 -3.77 16 6 C -0.23 -6.04 6.31 -103.32 -0.65 -6.69 16 7 C 0.54 18.42 8.04 34.26 0.28 18.70 16 8 O -0.69 -25.06 17.88 -20.60 -0.37 -25.43 16 9 O -0.69 -25.14 17.82 -20.61 -0.37 -25.51 16 10 C -0.01 -0.27 11.91 30.16 0.36 0.09 16 11 O -0.18 -3.62 10.52 7.86 0.08 -3.54 16 12 C 0.09 0.47 5.12 -4.98 -0.03 0.45 16 13 C -0.02 -0.11 4.90 -104.63 -0.51 -0.63 16 14 C -0.10 -0.25 7.89 -39.59 -0.31 -0.56 16 15 C -0.07 -0.14 10.05 -39.58 -0.40 -0.54 16 16 C -0.11 -0.59 8.62 -39.58 -0.34 -0.93 16 17 C 0.37 3.28 4.82 -39.59 -0.19 3.09 16 18 F -0.02 -0.28 16.66 2.25 0.04 -0.24 16 19 F -0.13 -1.78 15.32 2.25 0.03 -1.75 16 20 F -0.16 -2.65 15.30 2.25 0.03 -2.62 16 21 F -0.24 -3.68 15.31 2.25 0.03 -3.65 16 22 F -0.23 -3.49 15.32 2.25 0.03 -3.46 16 23 C -0.09 -0.69 8.28 -39.58 -0.33 -1.01 16 24 H 0.09 1.18 6.32 -51.93 -0.33 0.86 16 25 H 0.07 0.51 5.87 -51.93 -0.30 0.20 16 26 H 0.03 0.26 8.14 -51.93 -0.42 -0.16 16 27 H 0.07 0.62 8.12 -51.92 -0.42 0.20 16 28 H 0.09 0.87 7.93 -51.93 -0.41 0.45 16 29 H 0.14 2.88 8.06 -52.49 -0.42 2.45 16 30 H 0.21 4.24 8.06 -52.49 -0.42 3.82 16 31 H 0.10 0.44 7.88 -51.93 -0.41 0.03 16 32 H 0.07 0.21 8.07 -51.93 -0.42 -0.21 16 33 H 0.16 0.03 7.96 -52.48 -0.42 -0.38 16 34 H 0.18 -0.24 8.06 -52.49 -0.42 -0.66 16 35 H 0.18 0.81 7.40 -52.49 -0.39 0.42 16 36 H 0.18 1.46 7.40 -52.48 -0.39 1.07 16 LS Contribution 334.12 15.07 5.04 5.04 Total: -1.00 -46.00 334.12 -3.98 -49.98 By element: Atomic # 1 Polarization: 13.27 SS G_CDS: -5.18 Total: 8.09 kcal Atomic # 6 Polarization: 11.59 SS G_CDS: -2.19 Total: 9.39 kcal Atomic # 7 Polarization: -5.15 SS G_CDS: -1.17 Total: -6.31 kcal Atomic # 8 Polarization: -53.82 SS G_CDS: -0.65 Total: -54.47 kcal Atomic # 9 Polarization: -11.89 SS G_CDS: 0.18 Total: -11.71 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -46.00 -3.98 -49.98 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. REAL300010613794.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 349.884 kcal (2) G-P(sol) polarization free energy of solvation -46.000 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 303.884 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.982 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.982 kcal (6) G-S(sol) free energy of system = (1) + (5) 299.902 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.57 seconds