Wall clock time and date at job start Mon Jan 13 2020 18:15:58 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 1.21928 * 1 3 3 O 1.21920 * 119.99738 * 2 1 4 4 C 1.50697 * 119.99691 * 179.71997 * 2 1 3 5 5 C 1.53002 * 115.55044 * 291.06532 * 4 2 1 6 6 C 1.50700 * 109.47077 * 303.06195 * 5 4 2 7 7 O 1.21288 * 120.00028 * 4.47387 * 6 5 4 8 8 N 1.34775 * 119.99849 * 184.46552 * 6 5 4 9 9 C 1.39928 * 120.00173 * 176.22091 * 8 6 5 10 10 C 1.38855 * 120.06965 * 35.48232 * 9 8 6 11 11 C 1.38130 * 119.93031 * 180.02562 * 10 9 8 12 12 C 1.38265 * 120.06980 * 0.02562 * 11 10 9 13 13 C 1.38299 * 120.13904 * 359.97438 * 12 11 10 14 Xx 1.80999 * 119.96176 * 180.02562 * 13 12 11 15 14 F 8.97028 * 132.58046 * 83.72797 * 5 1 2 16 15 F 1.60999 * 90.00246 * 314.99902 * 14 13 12 17 16 F 1.61009 * 90.00064 * 134.99729 * 14 13 12 18 17 F 1.61006 * 90.00074 * 44.99907 * 14 13 12 19 18 F 1.60993 * 90.00302 * 224.99748 * 14 13 12 20 19 C 1.38090 * 120.07512 * 359.67537 * 13 12 11 21 20 C 1.52998 * 117.49834 * 76.77900 * 4 2 1 22 21 C 1.52998 * 60.00115 * 107.48674 * 21 4 2 23 22 H 1.08995 * 109.46636 * 63.06114 * 5 4 2 24 23 H 1.08996 * 109.47142 * 183.06549 * 5 4 2 25 24 H 0.97000 * 120.00486 * 356.21732 * 8 6 5 26 25 H 1.08006 * 120.03247 * 359.97438 * 10 9 8 27 26 H 1.07997 * 119.96480 * 179.97438 * 11 10 9 28 27 H 1.08000 * 119.92870 * 179.97438 * 12 11 10 29 28 H 1.07994 * 120.03861 * 180.02562 * 20 13 12 30 29 H 1.08998 * 117.49511 * 214.97611 * 21 4 2 31 30 H 1.08995 * 117.50035 * 359.97438 * 21 4 2 32 31 H 1.09005 * 117.49678 * 252.50700 * 22 21 4 33 32 H 1.09002 * 117.50096 * 107.48943 * 22 21 4 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 6 1.8729 -2.1184 1.2985 6 6 2.3488 -1.2807 2.4573 7 8 2.6533 -0.1198 2.2817 8 7 2.4358 -1.8214 3.6888 9 6 2.9521 -1.0679 4.7488 10 6 2.7033 0.2963 4.8188 11 6 3.2148 1.0374 5.8662 12 6 3.9743 0.4222 6.8441 13 6 4.2240 -0.9364 6.7773 14 9 6.1026 -2.4491 9.2021 15 9 6.2849 -0.5333 7.9850 16 9 4.1517 -2.9406 8.1361 17 9 4.3984 -0.9393 9.1935 18 9 6.0382 -2.5346 6.9276 19 6 3.7095 -1.6842 5.7367 20 6 2.0571 -2.0785 -1.3110 21 6 3.2934 -1.3621 -0.7640 22 1 0.8363 -2.4119 1.4639 23 1 2.4943 -3.0100 1.2155 24 1 2.1405 -2.7328 3.8403 25 1 2.1111 0.7777 4.0545 26 1 3.0219 2.0986 5.9209 27 1 4.3735 1.0039 7.6619 28 1 3.9044 -2.7451 5.6853 29 1 2.0413 -3.1671 -1.2574 30 1 1.5673 -1.6436 -2.1822 31 1 3.6172 -0.4557 -1.2755 32 1 4.0910 -1.9793 -0.3506 RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300000674714.mol2 33 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 18:15:58 Heat of formation + Delta-G solvation = 270.838014 kcal Electronic energy + Delta-G solvation = -28089.354888 eV Core-core repulsion = 22833.269546 eV Total energy + Delta-G solvation = -5256.085341 eV No. of doubly occupied orbitals = 59 Molecular weight (most abundant/longest-lived isotopes) = 312.080 amu Computer time = 10.87 seconds Orbital eigenvalues (eV) -43.00259 -42.88226 -42.76747 -42.70247 -42.40809 -41.14149 -39.29744 -37.67336 -35.19827 -35.04644 -32.11467 -31.76611 -30.98839 -28.75894 -23.71355 -23.49817 -21.87324 -21.70724 -20.48676 -18.40758 -17.31988 -16.92798 -16.68286 -16.08059 -15.17290 -14.89945 -14.77639 -14.29620 -13.93497 -13.87501 -13.77337 -13.69259 -13.39385 -13.13189 -12.99836 -12.90605 -12.88221 -12.77289 -12.74794 -12.45001 -12.40034 -12.35404 -12.27008 -12.21773 -11.97921 -11.75730 -11.03750 -10.95951 -10.87761 -10.53952 -10.20881 -10.02420 -9.90199 -9.67188 -9.12335 -8.93900 -7.55426 -7.43504 -7.04569 -3.93541 -3.44522 -2.39713 0.11350 0.19900 2.43809 2.52465 2.86603 3.56518 3.89741 4.04279 4.27005 4.37236 4.49338 4.80177 4.95669 5.11123 5.16893 5.27456 5.40503 5.47394 5.60617 5.70077 5.72015 5.83604 6.09738 6.13707 6.18411 6.45821 6.66663 6.84968 6.99490 7.07706 8.07693 10.60246 11.05521 Molecular weight = 312.08amu Principal moments of inertia in cm(-1) A = 0.025862 B = 0.003529 C = 0.003356 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1082.392103 B = 7932.469062 C = 8341.150070 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.703 6.703 2 C 0.531 3.469 3 O -0.670 6.670 4 C -0.169 4.169 5 C -0.080 4.080 6 C 0.505 3.495 7 O -0.451 6.451 8 N -0.677 5.677 9 C 0.221 3.779 10 C -0.105 4.105 11 C -0.039 4.039 12 C -0.134 4.134 13 C 0.393 3.607 14 F -0.147 7.147 15 F -0.163 7.163 16 F -0.177 7.177 17 F -0.172 7.172 18 F -0.165 7.165 19 C -0.160 4.160 20 C -0.166 4.166 21 C -0.162 4.162 22 H 0.105 0.895 23 H 0.087 0.913 24 H 0.418 0.582 25 H 0.184 0.816 26 H 0.185 0.815 27 H 0.181 0.819 28 H 0.184 0.816 29 H 0.083 0.917 30 H 0.089 0.911 31 H 0.095 0.905 32 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.711 -5.394 10.857 12.678 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 -0.620 6.620 2 C 0.364 3.636 3 O -0.584 6.584 4 C -0.172 4.172 5 C -0.120 4.120 6 C 0.293 3.707 7 O -0.318 6.318 8 N -0.325 5.325 9 C 0.123 3.877 10 C -0.125 4.125 11 C -0.057 4.057 12 C -0.152 4.152 13 C 0.386 3.614 14 F -0.147 7.147 15 F -0.162 7.162 16 F -0.175 7.175 17 F -0.170 7.170 18 F -0.164 7.164 19 C -0.180 4.180 20 C -0.204 4.204 21 C -0.199 4.199 22 H 0.123 0.877 23 H 0.105 0.895 24 H 0.256 0.744 25 H 0.201 0.799 26 H 0.202 0.798 27 H 0.199 0.801 28 H 0.201 0.799 29 H 0.102 0.898 30 H 0.108 0.892 31 H 0.113 0.887 32 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges 3.683 -4.173 10.527 11.907 hybrid contribution 0.933 -1.772 1.173 2.321 sum 4.617 -5.945 11.699 13.912 Atomic orbital electron populations 1.90625 1.17761 1.90078 1.63519 1.17162 0.85449 0.84572 0.76402 1.90624 1.74003 1.32967 1.60764 1.23018 1.01726 1.02856 0.89575 1.20978 1.03004 0.96927 0.91087 1.21483 0.77496 0.89291 0.82404 1.90921 1.42711 1.15792 1.82372 1.44096 1.63070 1.18185 1.07134 1.17330 0.92035 0.91077 0.87211 1.22207 0.99081 0.92511 0.98720 1.21383 0.93707 1.01060 0.89527 1.21922 1.00480 0.89370 1.03464 1.26423 0.87276 0.81651 0.66054 2.00000 1.44343 1.96758 1.73594 1.99922 1.61630 1.78513 1.76085 1.99919 1.32474 1.89568 1.95579 1.99919 1.40449 1.97636 1.78998 1.99921 1.68453 1.98257 1.49728 1.21406 0.99487 1.05761 0.91382 1.22770 1.02467 0.97400 0.97729 1.22750 0.90638 1.01926 1.04562 0.87692 0.89466 0.74445 0.79918 0.79803 0.80134 0.79918 0.89830 0.89203 0.88665 0.90361 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 262. 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 -23.83 18.00 -20.23 -0.36 -24.19 16 2 C 0.53 16.29 5.93 36.00 0.21 16.51 16 3 O -0.67 -22.86 16.81 -25.94 -0.44 -23.29 16 4 C -0.17 -3.80 1.75 -155.66 -0.27 -4.07 16 5 C -0.08 -1.31 5.63 -27.88 -0.16 -1.47 16 6 C 0.51 8.18 7.52 -10.99 -0.08 8.10 16 7 O -0.45 -9.55 11.63 -11.65 -0.14 -9.69 16 8 N -0.68 -7.12 5.34 -9.86 -0.05 -7.17 16 9 C 0.22 2.24 6.29 -83.69 -0.53 1.71 16 10 C -0.11 -1.08 8.69 -39.39 -0.34 -1.42 16 11 C -0.04 -0.27 10.04 -39.61 -0.40 -0.67 16 12 C -0.13 -1.09 8.62 -39.55 -0.34 -1.43 16 13 C 0.39 4.30 4.82 -39.61 -0.19 4.11 16 14 F -0.15 -2.90 16.66 2.25 0.04 -2.87 16 15 F -0.16 -2.68 15.31 2.25 0.03 -2.64 16 16 F -0.18 -2.89 15.30 2.25 0.03 -2.86 16 17 F -0.17 -2.76 15.31 2.25 0.03 -2.73 16 18 F -0.17 -2.78 15.32 2.25 0.03 -2.74 16 19 C -0.16 -1.51 8.54 -39.39 -0.34 -1.85 16 20 C -0.17 -3.18 9.95 -26.73 -0.27 -3.44 16 21 C -0.16 -3.22 9.76 -26.73 -0.26 -3.48 16 22 H 0.10 1.61 8.14 -51.93 -0.42 1.19 16 23 H 0.09 1.04 8.10 -51.93 -0.42 0.62 16 24 H 0.42 2.74 8.82 -40.82 -0.36 2.38 16 25 H 0.18 2.39 6.28 -52.48 -0.33 2.06 16 26 H 0.19 0.68 8.06 -52.49 -0.42 0.26 16 27 H 0.18 1.22 7.39 -52.49 -0.39 0.84 16 28 H 0.18 1.52 7.39 -52.49 -0.39 1.13 16 29 H 0.08 1.27 8.14 -51.93 -0.42 0.85 16 30 H 0.09 1.82 8.14 -51.93 -0.42 1.40 16 31 H 0.09 2.10 8.06 -51.93 -0.42 1.68 16 32 H 0.08 1.30 8.14 -51.93 -0.42 0.87 16 LS Contribution 303.88 15.07 4.58 4.58 Total: -1.00 -44.11 303.88 -3.61 -47.72 By element: Atomic # 1 Polarization: 17.70 SS G_CDS: -4.42 Total: 13.28 kcal Atomic # 6 Polarization: 15.56 SS G_CDS: -2.96 Total: 12.60 kcal Atomic # 7 Polarization: -7.12 SS G_CDS: -0.05 Total: -7.17 kcal Atomic # 8 Polarization: -56.24 SS G_CDS: -0.94 Total: -57.17 kcal Atomic # 9 Polarization: -14.01 SS G_CDS: 0.18 Total: -13.84 kcal Total LS contribution 4.58 Total: 4.58 kcal Total: -44.11 -3.61 -47.72 kcal The number of atoms in the molecule is 32 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. REAL300000674714.mol2 33 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 318.559 kcal (2) G-P(sol) polarization free energy of solvation -44.108 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 274.451 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.613 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.721 kcal (6) G-S(sol) free energy of system = (1) + (5) 270.838 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.87 seconds