Wall clock time and date at job start Mon Jan 13 2020 13:45:51 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 C 1.52997 * 109.47164 * 2 1 4 4 C 1.52996 * 109.46975 * 179.97438 * 3 2 1 5 5 N 1.46502 * 109.47284 * 65.00491 * 4 3 2 6 6 C 1.34771 * 119.99850 * 205.00331 * 5 4 3 7 7 O 1.21545 * 120.00560 * 359.97438 * 6 5 4 8 8 C 1.47853 * 119.99819 * 179.97438 * 6 5 4 9 9 C 1.39581 * 120.14227 * 0.27381 * 8 6 5 10 10 C 1.37954 * 119.84971 * 179.97438 * 9 8 6 11 11 C 1.38359 * 120.15066 * 0.02562 * 10 9 8 12 Xx 1.80993 * 119.85583 * 179.97438 * 11 10 9 13 12 F 9.87575 * 103.94792 * 55.00034 * 4 1 2 14 13 F 1.61000 * 89.99990 * 135.00011 * 12 11 10 15 14 F 1.61000 * 90.00010 * 315.00011 * 12 11 10 16 15 F 1.61004 * 90.00036 * 224.99951 * 12 11 10 17 16 F 1.61000 * 90.00241 * 44.99793 * 12 11 10 18 17 C 1.38364 * 120.28690 * 359.95617 * 11 10 9 19 18 C 1.37956 * 120.14597 * 359.78681 * 18 11 10 20 19 C 1.50706 * 109.47329 * 185.00091 * 4 3 2 21 20 N 1.32107 * 126.53397 * 285.32015 * 20 4 3 22 21 N 1.28940 * 107.64154 * 179.97438 * 21 20 4 23 22 N 1.28787 * 108.89047 * 359.97438 * 22 21 20 24 23 N 1.28931 * 108.89588 * 359.75224 * 23 22 21 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 29 28 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 30 29 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 31 30 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 32 31 H 1.08998 * 109.47622 * 304.99846 * 4 3 2 33 32 H 0.97007 * 119.99658 * 24.99166 * 5 4 3 34 33 H 1.08000 * 120.07212 * 359.95932 * 9 8 6 35 34 H 1.08007 * 119.92593 * 180.02562 * 10 9 8 36 35 H 1.07994 * 119.92183 * 180.02562 * 18 11 10 37 36 H 1.08000 * 120.07236 * 180.02562 * 19 18 11 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 6 2.0401 1.4425 0.0000 4 6 3.5700 1.4424 0.0006 5 7 4.0589 0.8586 -1.2509 6 6 5.2808 0.2920 -1.2981 7 8 5.9775 0.2657 -0.3024 8 6 5.7740 -0.2977 -2.5610 9 6 4.9788 -0.2642 -3.7077 10 6 5.4452 -0.8157 -4.8830 11 6 6.6978 -1.4017 -4.9267 12 9 7.8365 -2.7594 -7.8525 13 9 8.7303 -1.4176 -6.2446 14 9 5.8726 -2.8296 -6.7010 15 9 7.8135 -3.4203 -5.6674 16 9 6.7893 -0.8270 -7.2782 17 6 7.4911 -1.4380 -3.7937 18 6 7.0389 -0.8853 -2.6133 19 6 4.0724 2.8579 0.1245 20 7 4.0706 3.7787 -0.8227 21 7 4.5806 4.8530 -0.3243 22 7 4.9001 4.6321 0.9036 23 7 4.5924 3.4163 1.2029 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8934 -0.5138 0.8900 28 1 1.8934 -0.5138 -0.8900 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.9331 0.8531 0.8427 32 1 3.5030 0.8797 -2.0456 33 1 4.0006 0.1924 -3.6748 34 1 4.8311 -0.7901 -5.7712 35 1 8.4680 -1.8965 -3.8345 36 1 7.6593 -0.9139 -1.7297 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 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 REAL300019733001.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 13:45:51 Heat of formation + Delta-G solvation = 407.475880 kcal Electronic energy + Delta-G solvation = -31242.249566 eV Core-core repulsion = 25772.911030 eV Total energy + Delta-G solvation = -5469.338536 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.109 amu Computer time = 31.58 seconds Orbital eigenvalues (eV) -43.17997 -43.03282 -42.95775 -42.85197 -42.59733 -41.26732 -40.90890 -39.04617 -36.42459 -33.75253 -32.39033 -32.12455 -30.65203 -30.23610 -27.97248 -24.72351 -23.95323 -23.38677 -21.21497 -21.12669 -20.52638 -19.59900 -18.62650 -16.80608 -15.91168 -15.76530 -15.64874 -15.46451 -14.84741 -14.77235 -14.50603 -14.33262 -13.92252 -13.85870 -13.70555 -13.56869 -13.41390 -13.19707 -13.13524 -13.06741 -12.96244 -12.71894 -12.70684 -12.52752 -12.49229 -12.37778 -12.34496 -12.06049 -11.75594 -11.32012 -11.16350 -10.97334 -10.77473 -10.67019 -10.35202 -10.29682 -10.17334 -10.13217 -10.06781 -9.41079 -8.78590 -8.45256 -8.41641 -7.79046 -4.10050 -3.59845 -2.58385 -0.46939 0.00806 1.99963 2.78447 3.10244 3.23718 3.48649 3.78755 3.92159 4.05535 4.32259 4.47186 4.50136 4.84526 4.86618 4.89418 4.93427 5.00561 5.10547 5.23666 5.35630 5.49955 5.53161 5.65738 5.78090 5.88301 5.97095 6.09722 6.18115 6.39616 6.47250 7.23868 7.51157 7.91019 7.94301 8.06971 8.50810 11.26946 Molecular weight = 338.11amu Principal moments of inertia in cm(-1) A = 0.014852 B = 0.003066 C = 0.002815 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1884.755239 B = 9129.567813 C = 9944.208782 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C -0.123 4.123 3 C -0.118 4.118 4 C 0.263 3.737 5 N -0.694 5.694 6 C 0.557 3.443 7 O -0.510 6.510 8 C -0.101 4.101 9 C -0.034 4.034 10 C -0.111 4.111 11 C 0.379 3.621 12 F -0.133 7.133 13 F -0.167 7.167 14 F -0.167 7.167 15 F -0.168 7.168 16 F -0.163 7.163 17 C -0.112 4.112 18 C -0.009 4.009 19 C 0.039 3.961 20 N -0.381 5.381 21 N -0.197 5.197 22 N -0.195 5.195 23 N -0.376 5.376 24 H 0.053 0.947 25 H 0.051 0.949 26 H 0.054 0.946 27 H 0.064 0.936 28 H 0.060 0.940 29 H 0.072 0.928 30 H 0.080 0.920 31 H 0.100 0.900 32 H 0.398 0.602 33 H 0.180 0.820 34 H 0.184 0.816 35 H 0.186 0.814 36 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.038 -14.886 -6.663 16.802 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 -0.209 4.209 2 C -0.161 4.161 3 C -0.157 4.157 4 C 0.156 3.844 5 N -0.345 5.345 6 C 0.340 3.660 7 O -0.385 6.385 8 C -0.104 4.104 9 C -0.052 4.052 10 C -0.129 4.129 11 C 0.372 3.628 12 F -0.133 7.133 13 F -0.165 7.165 14 F -0.166 7.166 15 F -0.166 7.166 16 F -0.161 7.161 17 C -0.130 4.130 18 C -0.027 4.027 19 C -0.244 4.244 20 N -0.247 5.247 21 N -0.189 5.189 22 N -0.187 5.187 23 N -0.241 5.241 24 H 0.073 0.927 25 H 0.070 0.930 26 H 0.073 0.927 27 H 0.082 0.918 28 H 0.079 0.921 29 H 0.091 0.909 30 H 0.099 0.901 31 H 0.118 0.882 32 H 0.233 0.767 33 H 0.197 0.803 34 H 0.201 0.799 35 H 0.203 0.797 36 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -3.191 -13.820 -5.781 15.316 hybrid contribution -0.006 -1.190 -1.860 2.208 sum -3.197 -15.010 -7.641 17.144 Atomic orbital electron populations 1.21767 0.95862 1.01285 1.01992 1.21564 0.95772 0.96639 1.02107 1.21859 0.93122 0.96774 1.03951 1.18715 0.92510 0.87690 0.85473 1.45857 1.16659 1.57360 1.14627 1.17649 0.82375 0.79201 0.86732 1.90884 1.55237 1.57394 1.34988 1.20832 0.95243 0.98752 0.95566 1.21593 1.00951 0.95757 0.86894 1.21626 0.92627 0.97425 1.01206 1.27082 0.90129 0.95015 0.50564 1.99997 1.28058 1.87540 1.97746 1.99923 1.33444 1.99939 1.83176 1.99919 1.21242 1.98022 1.97387 1.99923 1.62346 1.81674 1.72651 1.99919 1.52856 1.70974 1.92352 1.21757 1.04013 1.01410 0.85776 1.21555 0.94808 0.91812 0.94502 1.25336 1.10005 0.98096 0.90926 1.74533 1.21708 0.98183 1.30229 1.77948 1.16483 1.19671 1.04771 1.77981 1.21779 1.09098 1.09798 1.74644 1.18026 1.03574 1.27824 0.92740 0.92955 0.92674 0.91759 0.92135 0.90908 0.90112 0.88250 0.76708 0.80284 0.79857 0.79677 0.79301 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 677. 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 -0.15 -1.32 9.91 37.16 0.37 -0.95 16 2 C -0.12 -1.22 5.82 -26.73 -0.16 -1.37 16 3 C -0.12 -1.61 4.74 -26.73 -0.13 -1.74 16 4 C 0.26 4.54 2.51 -69.08 -0.17 4.37 16 5 N -0.69 -9.17 4.47 -55.88 -0.25 -9.42 16 6 C 0.56 7.49 7.73 -12.33 -0.10 7.39 16 7 O -0.51 -9.12 16.01 5.33 0.09 -9.03 16 8 C -0.10 -0.87 5.87 -104.96 -0.62 -1.49 16 9 C -0.03 -0.20 9.54 -39.18 -0.37 -0.57 16 10 C -0.11 -0.74 8.60 -39.64 -0.34 -1.08 16 11 C 0.38 3.48 4.83 -39.49 -0.19 3.29 16 12 F -0.13 -2.46 16.67 2.25 0.04 -2.42 16 13 F -0.17 -2.57 15.30 2.25 0.03 -2.54 16 14 F -0.17 -2.44 15.30 2.25 0.03 -2.41 16 15 F -0.17 -2.49 15.32 2.25 0.03 -2.45 16 16 F -0.16 -2.48 15.28 2.25 0.03 -2.44 16 17 C -0.11 -0.81 8.60 -39.64 -0.34 -1.15 16 18 C -0.01 -0.06 9.60 -39.19 -0.38 -0.44 16 19 C 0.04 0.96 7.16 -156.72 -1.12 -0.16 16 20 N -0.38 -10.17 12.43 32.44 0.40 -9.76 16 21 N -0.20 -5.88 13.47 60.35 0.81 -5.06 16 22 N -0.19 -5.92 13.47 60.35 0.81 -5.11 16 23 N -0.38 -10.71 12.43 32.44 0.40 -10.31 16 24 H 0.05 0.45 8.14 -51.93 -0.42 0.03 16 25 H 0.05 0.39 8.14 -51.93 -0.42 -0.03 16 26 H 0.05 0.50 8.14 -51.93 -0.42 0.08 16 27 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 28 H 0.06 0.50 7.75 -51.93 -0.40 0.09 16 29 H 0.07 0.99 8.14 -51.93 -0.42 0.56 16 30 H 0.08 1.23 8.14 -51.93 -0.42 0.81 16 31 H 0.10 1.81 7.58 -51.93 -0.39 1.42 16 32 H 0.40 3.77 6.64 -40.82 -0.27 3.50 16 33 H 0.18 0.55 6.41 -52.49 -0.34 0.21 16 34 H 0.18 0.98 7.38 -52.48 -0.39 0.59 16 35 H 0.19 1.13 7.38 -52.49 -0.39 0.74 16 36 H 0.19 1.23 7.65 -52.49 -0.40 0.83 16 LS Contribution 334.67 15.07 5.04 5.04 Total: -1.00 -39.58 334.67 -1.17 -40.76 By element: Atomic # 1 Polarization: 14.18 SS G_CDS: -5.12 Total: 9.06 kcal Atomic # 6 Polarization: 9.64 SS G_CDS: -3.54 Total: 6.10 kcal Atomic # 7 Polarization: -41.85 SS G_CDS: 2.18 Total: -39.67 kcal Atomic # 8 Polarization: -9.12 SS G_CDS: 0.09 Total: -9.03 kcal Atomic # 9 Polarization: -12.43 SS G_CDS: 0.18 Total: -12.26 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -39.58 -1.17 -40.76 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. REAL300019733001.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 448.231 kcal (2) G-P(sol) polarization free energy of solvation -39.582 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 408.649 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.173 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.755 kcal (6) G-S(sol) free energy of system = (1) + (5) 407.476 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.58 seconds