Wall clock time and date at job start Tue Jan 14 2020 12:07:40 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 1.21922 * 1 3 3 O 1.21926 * 119.99627 * 2 1 4 4 C 1.50695 * 120.00215 * 179.71887 * 2 1 3 5 5 H 1.08999 * 110.67027 * 19.30128 * 4 2 1 6 6 C 1.54892 * 110.75734 * 256.06986 * 4 2 1 7 7 C 1.54269 * 104.19457 * 203.74055 * 6 4 2 8 8 C 1.53878 * 106.59720 * 23.60851 * 7 6 4 9 9 H 1.08999 * 110.03443 * 240.71309 * 8 7 6 10 10 N 1.46501 * 110.03099 * 119.33355 * 8 7 6 11 11 C 1.34780 * 120.00094 * 86.45011 * 10 8 7 12 12 O 1.21582 * 119.99719 * 0.02562 * 11 10 8 13 13 N 1.34780 * 120.00015 * 179.97438 * 11 10 8 14 14 C 1.39944 * 119.99753 * 175.37298 * 13 11 10 15 15 C 1.38867 * 120.06713 * 215.35701 * 14 13 11 16 16 C 1.38122 * 119.92568 * 179.97438 * 15 14 13 17 17 C 1.38275 * 120.06749 * 0.02562 * 16 15 14 18 Xx 1.81001 * 119.92499 * 179.97438 * 17 16 15 19 18 F 9.67586 * 162.76654 * 151.67832 * 10 1 2 20 19 F 1.61007 * 90.00124 * 135.00180 * 18 17 16 21 20 F 1.60999 * 90.00115 * 315.00110 * 18 17 16 22 21 F 1.61001 * 90.00192 * 224.99870 * 18 17 16 23 22 F 1.60999 * 90.00047 * 45.00124 * 18 17 16 24 23 C 1.38272 * 120.14709 * 359.97438 * 17 16 15 25 24 C 1.38117 * 120.06785 * 359.79039 * 24 17 16 26 25 C 1.54465 * 106.68424 * 359.84266 * 8 7 6 27 26 H 1.08997 * 110.48622 * 322.42032 * 6 4 2 28 27 H 1.08998 * 110.48396 * 85.06476 * 6 4 2 29 28 H 1.08999 * 110.03089 * 142.89327 * 7 6 4 30 29 H 1.08995 * 110.03204 * 264.32635 * 7 6 4 31 30 H 0.96998 * 120.00393 * 266.45691 * 10 8 7 32 31 H 0.97001 * 120.00135 * 355.37889 * 13 11 10 33 32 H 1.07993 * 120.03720 * 359.96331 * 15 14 13 34 33 H 1.07993 * 119.96228 * 179.97438 * 16 15 14 35 34 H 1.08001 * 119.96791 * 180.02562 * 24 17 16 36 35 H 1.08008 * 120.03580 * 180.02562 * 25 24 17 37 36 H 1.09000 * 110.48234 * 217.70541 * 26 8 7 38 37 H 1.09004 * 110.48797 * 95.07224 * 26 8 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 0.0064 5 1 1.3316 -2.1211 -0.3267 6 6 2.5492 -1.5992 1.4136 7 6 3.7351 -2.5488 1.1457 8 6 4.1777 -2.3003 -0.3069 9 1 4.0763 -3.2156 -0.8899 10 7 5.5678 -1.8388 -0.3359 11 6 6.5750 -2.7343 -0.3548 12 8 6.3297 -3.9251 -0.3482 13 7 7.8538 -2.3097 -0.3820 14 6 8.9003 -3.2356 -0.3038 15 6 10.0679 -2.9104 0.3739 16 6 11.0987 -3.8267 0.4496 17 6 10.9689 -5.0664 -0.1489 18 9 13.5257 -7.3298 0.0437 19 9 11.2672 -7.4265 0.3092 20 9 13.3776 -5.1015 -0.4048 21 9 12.1511 -6.5899 -1.6151 22 9 12.4936 -5.9381 1.5195 23 6 9.8076 -5.3933 -0.8244 24 6 8.7713 -4.4833 -0.8997 25 6 3.2428 -1.2099 -0.8750 26 1 2.8960 -0.6790 1.8838 27 1 1.8015 -2.0891 2.0374 28 1 4.5542 -2.3252 1.8292 29 1 3.4187 -3.5847 1.2676 30 1 5.7635 -0.8888 -0.3414 31 1 8.0489 -1.3624 -0.4556 32 1 10.1700 -1.9421 0.8410 33 1 12.0071 -3.5742 0.9762 34 1 9.7092 -6.3626 -1.2905 35 1 7.8642 -4.7393 -1.4271 36 1 3.0053 -1.4168 -1.9185 37 1 3.6998 -0.2254 -0.7749 RHF calculation, no. of doubly occupied orbitals= 65 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 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 REAL300013477281.mol2 38 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 12:07:40 Heat of formation + Delta-G solvation = 238.386191 kcal Electronic energy + Delta-G solvation = -31311.244531 eV Core-core repulsion = 25677.250824 eV Total energy + Delta-G solvation = -5633.993707 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 38.74 seconds Orbital eigenvalues (eV) -43.16471 -43.03982 -42.93093 -42.86236 -42.58706 -41.59291 -39.91060 -38.27818 -36.39097 -35.45862 -33.66645 -32.44842 -32.25265 -30.26086 -28.34593 -27.26928 -24.29285 -23.40924 -21.66343 -21.21175 -20.05929 -19.20935 -18.47548 -17.57059 -16.64029 -16.28141 -15.91003 -15.64613 -15.34326 -15.01864 -14.90348 -14.58090 -14.46774 -13.94967 -13.84990 -13.56290 -13.33163 -13.28716 -13.18562 -13.10158 -13.01744 -12.93476 -12.80490 -12.77595 -12.64652 -12.59334 -12.41983 -12.37808 -11.88359 -11.52229 -11.38345 -11.23067 -11.17300 -10.72321 -10.68815 -10.46992 -10.31124 -10.22092 -10.16710 -9.96695 -9.48132 -9.08919 -7.70997 -7.59561 -7.10054 -4.09884 -3.60511 -2.53989 -0.24970 -0.02635 1.86597 2.20921 2.71201 3.23891 3.47889 3.58242 3.81677 3.87184 4.44624 4.53966 4.84084 4.85813 4.88772 4.92491 5.12069 5.24331 5.25677 5.53748 5.71393 5.73739 5.78411 5.92698 6.06623 6.16869 6.19166 6.30850 6.33033 6.46564 6.72721 6.82341 6.85677 7.06898 7.41623 7.97782 10.49144 10.87760 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.033439 B = 0.002049 C = 0.002023 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 837.132696 B =13664.571476 C =13839.135580 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.499 3.501 3 O -0.698 6.698 4 C -0.157 4.157 5 H 0.069 0.931 6 C -0.102 4.102 7 C -0.129 4.129 8 C 0.154 3.846 9 H 0.090 0.910 10 N -0.717 5.717 11 C 0.701 3.299 12 O -0.569 6.569 13 N -0.684 5.684 14 C 0.200 3.800 15 C -0.102 4.102 16 C -0.086 4.086 17 C 0.351 3.649 18 F -0.140 7.140 19 F -0.163 7.163 20 F -0.175 7.175 21 F -0.169 7.169 22 F -0.171 7.171 23 C -0.086 4.086 24 C -0.073 4.073 25 C -0.109 4.109 26 H 0.066 0.934 27 H 0.060 0.940 28 H 0.061 0.939 29 H 0.067 0.933 30 H 0.402 0.598 31 H 0.419 0.581 32 H 0.178 0.822 33 H 0.185 0.815 34 H 0.185 0.815 35 H 0.193 0.807 36 H 0.064 0.936 37 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.693 -6.841 -1.145 22.775 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 -0.616 6.616 2 C 0.335 3.665 3 O -0.614 6.614 4 C -0.178 4.178 5 H 0.087 0.913 6 C -0.140 4.140 7 C -0.168 4.168 8 C 0.051 3.949 9 H 0.109 0.891 10 N -0.370 5.370 11 C 0.402 3.598 12 O -0.446 6.446 13 N -0.331 5.331 14 C 0.102 3.898 15 C -0.123 4.123 16 C -0.104 4.104 17 C 0.344 3.656 18 F -0.140 7.140 19 F -0.161 7.161 20 F -0.173 7.173 21 F -0.167 7.167 22 F -0.169 7.169 23 C -0.104 4.104 24 C -0.093 4.093 25 C -0.147 4.147 26 H 0.085 0.915 27 H 0.079 0.921 28 H 0.080 0.920 29 H 0.086 0.914 30 H 0.238 0.762 31 H 0.256 0.744 32 H 0.196 0.804 33 H 0.202 0.798 34 H 0.202 0.798 35 H 0.210 0.790 36 H 0.082 0.918 37 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges 21.059 -7.476 -1.138 22.376 hybrid contribution 1.509 -0.403 0.141 1.568 sum 22.568 -7.879 -0.997 23.925 Atomic orbital electron populations 1.90635 1.18247 1.90532 1.62171 1.18056 0.86088 0.86143 0.76258 1.90589 1.73947 1.34351 1.62559 1.23327 0.96403 1.03839 0.94235 0.91290 1.22134 0.95973 0.98536 0.97395 1.22569 0.98606 1.00151 0.95472 1.21917 0.77025 0.98756 0.97243 0.89148 1.45563 1.05709 1.08954 1.76800 1.15978 0.79910 0.86004 0.77912 1.90943 1.82491 1.14309 1.56830 1.42748 1.03560 1.10106 1.76718 1.17859 0.87980 0.90717 0.93292 1.21000 0.90368 1.00090 1.00827 1.21483 1.02485 0.86923 0.99530 1.26780 0.61583 0.69453 1.07818 2.00000 1.84574 1.90265 1.39183 1.99921 1.62173 1.85641 1.68375 1.99920 1.86667 1.64657 1.66105 1.99920 1.99096 1.91364 1.26312 1.99919 1.86789 1.99657 1.30557 1.21760 0.86159 1.04293 0.98164 1.21644 0.96923 0.90924 0.99838 1.22529 0.95253 0.98082 0.98829 0.91505 0.92097 0.91977 0.91415 0.76235 0.74383 0.80448 0.79782 0.79835 0.79023 0.91765 0.89729 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 796. 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 -0.70 -24.46 18.00 -20.23 -0.36 -24.82 16 2 C 0.50 15.38 7.09 36.00 0.26 15.64 16 3 O -0.70 -23.01 17.00 -20.23 -0.34 -23.36 16 4 C -0.16 -3.52 3.34 -89.78 -0.30 -3.82 16 5 H 0.07 1.52 8.14 -51.93 -0.42 1.10 16 6 C -0.10 -1.93 6.27 -25.07 -0.16 -2.09 16 7 C -0.13 -1.88 6.59 -25.61 -0.17 -2.05 16 8 C 0.15 2.11 3.22 -66.70 -0.21 1.89 16 9 H 0.09 1.25 7.60 -51.93 -0.39 0.85 16 10 N -0.72 -7.04 5.00 -57.47 -0.29 -7.32 16 11 C 0.70 6.29 8.40 -86.91 -0.73 5.56 16 12 O -0.57 -6.87 13.46 5.29 0.07 -6.80 16 13 N -0.68 -3.07 5.34 -14.22 -0.08 -3.15 16 14 C 0.20 0.87 6.30 -83.69 -0.53 0.34 16 15 C -0.10 -0.23 9.97 -39.39 -0.39 -0.62 16 16 C -0.09 -0.38 8.61 -39.61 -0.34 -0.72 16 17 C 0.35 2.72 4.82 -39.56 -0.19 2.53 16 18 F -0.14 -2.52 16.66 2.25 0.04 -2.48 16 19 F -0.16 -2.38 15.30 2.25 0.03 -2.35 16 20 F -0.18 -2.42 15.31 2.25 0.03 -2.39 16 21 F -0.17 -2.40 15.31 2.25 0.03 -2.36 16 22 F -0.17 -2.42 15.30 2.25 0.03 -2.39 16 23 C -0.09 -0.52 8.61 -39.61 -0.34 -0.86 16 24 C -0.07 -0.40 8.69 -39.39 -0.34 -0.74 16 25 C -0.11 -1.92 5.94 -24.97 -0.15 -2.06 16 26 H 0.07 1.34 8.04 -51.93 -0.42 0.92 16 27 H 0.06 1.12 8.14 -51.93 -0.42 0.69 16 28 H 0.06 0.83 7.92 -51.93 -0.41 0.42 16 29 H 0.07 0.94 8.14 -51.93 -0.42 0.52 16 30 H 0.40 3.12 8.38 -40.82 -0.34 2.78 16 31 H 0.42 0.52 8.84 -40.82 -0.36 0.16 16 32 H 0.18 -0.20 8.06 -52.49 -0.42 -0.62 16 33 H 0.19 0.64 7.39 -52.49 -0.39 0.25 16 34 H 0.18 1.03 7.39 -52.49 -0.39 0.64 16 35 H 0.19 1.22 6.23 -52.48 -0.33 0.89 16 36 H 0.06 1.07 8.14 -51.93 -0.42 0.65 16 37 H 0.08 1.58 6.93 -51.93 -0.36 1.22 16 LS Contribution 333.87 15.07 5.03 5.03 Total: -1.00 -44.03 333.87 -4.89 -48.92 By element: Atomic # 1 Polarization: 15.99 SS G_CDS: -5.50 Total: 10.48 kcal Atomic # 6 Polarization: 16.58 SS G_CDS: -3.60 Total: 12.98 kcal Atomic # 7 Polarization: -10.11 SS G_CDS: -0.36 Total: -10.47 kcal Atomic # 8 Polarization: -54.34 SS G_CDS: -0.64 Total: -54.98 kcal Atomic # 9 Polarization: -12.14 SS G_CDS: 0.18 Total: -11.96 kcal Total LS contribution 5.03 Total: 5.03 kcal Total: -44.03 -4.89 -48.92 kcal The number of atoms in the molecule is 37 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. REAL300013477281.mol2 38 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 287.310 kcal (2) G-P(sol) polarization free energy of solvation -44.029 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 243.281 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.895 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.924 kcal (6) G-S(sol) free energy of system = (1) + (5) 238.386 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.75 seconds