Wall clock time and date at job start Wed Jan 15 2020 12:18:37 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 1.46924 * 120.63166 * 180.27601 * 10 2 1 12 11 C 1.53189 * 108.77084 * 126.39787 * 11 10 2 13 12 C 1.53045 * 109.31702 * 54.63555 * 12 11 10 14 13 N 1.46491 * 109.46012 * 178.61149 * 13 12 11 15 14 C 1.34781 * 119.99681 * 204.99846 * 14 13 12 16 15 O 1.21585 * 120.00110 * 0.02562 * 15 14 13 17 16 C 1.47514 * 119.99795 * 180.02562 * 15 14 13 18 17 N 1.31176 * 122.58245 * 0.29418 * 17 15 14 19 18 S 1.56190 * 108.93633 * 179.97438 * 18 17 15 20 19 N 1.69330 * 97.40238 * 0.02562 * 19 18 17 21 20 C 1.30928 * 106.29908 * 359.75086 * 20 19 18 22 21 O 1.35789 * 123.73801 * 180.02562 * 21 20 19 23 22 C 1.53042 * 109.53396 * 298.63452 * 13 12 11 24 23 C 1.46924 * 120.62813 * 0.02562 * 10 2 1 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 1.09000 * 109.58549 * 246.18482 * 11 10 2 28 27 H 1.08994 * 109.58708 * 6.60896 * 11 10 2 29 28 H 1.09005 * 109.49512 * 174.58718 * 12 11 10 30 29 H 1.09004 * 109.50034 * 294.67826 * 12 11 10 31 30 H 1.09001 * 109.45559 * 58.64050 * 13 12 11 32 31 H 0.97005 * 120.00346 * 25.00298 * 14 13 12 33 32 H 1.08995 * 109.49040 * 181.31466 * 23 13 12 34 33 H 1.08997 * 109.49734 * 301.40674 * 23 13 12 35 34 H 1.09011 * 109.65854 * 353.52944 * 24 10 2 36 35 H 1.08997 * 109.26852 * 113.80186 * 24 10 2 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 3.3560 -1.1832 0.0118 11 6 3.8346 -2.0463 1.1834 12 6 3.1912 -3.4317 1.0876 13 7 3.6725 -4.2704 2.1880 14 6 3.6739 -5.6123 2.0616 15 8 3.2762 -6.1266 1.0341 16 6 4.1580 -6.4570 3.1698 17 7 4.5927 -5.9564 4.3018 18 16 5.0225 -7.1273 5.2419 19 7 4.6536 -8.4001 4.1878 20 6 4.1842 -7.8493 3.0967 21 8 3.7753 -8.5553 2.0112 22 6 1.6694 -3.2965 1.1773 23 6 1.1663 -2.4476 0.0113 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 3.7207 -1.6041 -0.9251 27 1 3.7320 -0.1669 0.1291 28 1 4.9194 -2.1454 1.1430 29 1 3.5466 -1.5757 2.1235 30 1 3.4594 -3.8915 0.1364 31 1 3.9901 -3.8601 3.0076 32 1 1.2132 -4.2854 1.1325 33 1 1.4019 -2.8142 2.1174 34 1 0.0974 -2.2664 0.1258 35 1 1.3521 -2.9690 -0.9276 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 REAL300031746672.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 12:18:37 Heat of formation + Delta-G solvation = 278.498159 kcal Electronic energy + Delta-G solvation = -33016.539373 eV Core-core repulsion = 27187.047857 eV Total energy + Delta-G solvation = -5829.491516 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 28.82 seconds Orbital eigenvalues (eV) -43.64951 -43.52776 -42.81402 -42.63952 -42.30442 -41.22490 -39.67855 -38.36610 -37.25573 -34.90883 -32.85729 -32.40410 -31.51453 -30.06861 -29.70156 -26.24708 -24.66251 -23.87962 -21.74522 -20.48752 -19.98365 -18.96935 -18.47460 -17.67016 -17.05533 -16.82925 -16.58535 -15.88417 -15.13700 -15.04478 -14.77708 -14.40592 -14.33873 -14.15257 -13.94657 -13.87302 -13.83521 -13.63868 -13.31951 -13.27583 -13.07686 -13.04177 -12.90537 -12.81297 -12.67252 -12.38417 -12.37265 -12.09453 -12.03800 -11.90949 -11.45637 -11.42982 -11.32558 -11.09410 -10.99390 -10.75085 -10.47449 -10.42517 -10.05271 -9.70523 -9.41242 -9.04737 -8.85753 -8.50923 -7.50063 -6.43258 -4.06758 -3.83082 -2.43079 1.30059 1.47364 1.57784 2.62558 2.77246 3.17293 3.24723 3.30705 3.44794 3.46382 3.73823 4.24804 4.34527 4.53586 4.59340 4.61040 4.75413 4.87155 5.05421 5.19172 5.26325 5.45882 5.47214 5.67076 5.91722 5.97754 6.06396 6.17698 6.62821 6.71788 6.85603 7.81764 8.44209 8.79571 9.37334 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.023990 B = 0.002101 C = 0.002034 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1166.894535 B =13324.933196 C =13759.997640 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 0.468 3.532 3 C 0.359 3.641 4 F -0.002 7.002 5 F -0.288 7.288 6 F -0.198 7.198 7 F -0.207 7.207 8 F -0.073 7.073 9 N -0.592 5.592 10 C 0.098 3.902 11 C -0.146 4.146 12 C 0.148 3.852 13 N -0.728 5.728 14 C 0.608 3.392 15 O -0.501 6.501 16 C -0.056 4.056 17 N -0.499 5.499 18 S 0.395 5.605 19 N -0.598 5.598 20 C 0.384 3.616 21 O -0.658 6.658 22 C -0.150 4.150 23 C 0.119 3.881 24 H 0.183 0.817 25 H 0.175 0.825 26 H 0.099 0.901 27 H 0.081 0.919 28 H 0.096 0.904 29 H 0.081 0.919 30 H 0.094 0.906 31 H 0.404 0.596 32 H 0.095 0.905 33 H 0.073 0.927 34 H 0.104 0.896 35 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.681 20.770 -4.032 21.225 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 -0.328 6.328 2 C 0.251 3.749 3 C 0.311 3.689 4 F -0.001 7.001 5 F -0.285 7.285 6 F -0.195 7.195 7 F -0.205 7.205 8 F -0.072 7.072 9 N -0.328 5.328 10 C -0.025 4.025 11 C -0.184 4.184 12 C 0.042 3.958 13 N -0.383 5.383 14 C 0.390 3.610 15 O -0.373 6.373 16 C -0.248 4.248 17 N -0.346 5.346 18 S 0.435 5.565 19 N -0.474 5.474 20 C 0.166 3.834 21 O -0.566 6.566 22 C -0.189 4.189 23 C -0.002 4.002 24 H 0.200 0.800 25 H 0.193 0.807 26 H 0.118 0.882 27 H 0.099 0.901 28 H 0.114 0.886 29 H 0.099 0.901 30 H 0.112 0.888 31 H 0.239 0.761 32 H 0.114 0.886 33 H 0.092 0.908 34 H 0.123 0.877 35 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 1.279 19.947 -3.467 20.287 hybrid contribution -0.712 1.039 -0.914 1.556 sum 0.566 20.986 -4.381 21.446 Atomic orbital electron populations 1.91036 1.12162 1.84527 1.45043 1.20209 0.89754 0.84548 0.80380 1.31198 0.68683 0.59054 1.09923 1.99968 1.24812 1.87247 1.88108 1.99927 1.58056 1.72582 1.97968 1.99916 1.95945 1.99478 1.24144 1.99916 1.45410 1.88574 1.86647 1.99947 1.80983 1.72829 1.53465 1.48223 1.07493 1.04511 1.72572 1.22104 0.77920 1.00801 1.01629 1.22249 1.02371 0.95346 0.98477 1.20775 0.92627 0.89545 0.92832 1.45871 1.67791 1.05807 1.18835 1.17047 0.77517 0.80657 0.85735 1.90809 1.45297 1.72894 1.28285 1.22858 1.12192 0.96119 0.93650 1.72073 1.15872 1.38198 1.08472 1.81508 1.57407 0.89189 1.28412 1.77555 1.40227 1.20148 1.09427 1.20866 0.85218 0.87386 0.89932 1.93946 1.64111 1.68727 1.29780 1.22361 0.96657 1.01496 0.98382 1.21868 0.98243 0.80071 0.99989 0.80026 0.80749 0.88249 0.90077 0.88565 0.90068 0.88808 0.76071 0.88642 0.90802 0.87729 0.89416 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 611. 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 -5.19 11.88 5.55 0.07 -5.13 16 2 C 0.47 2.93 7.02 -10.98 -0.08 2.85 16 3 C 0.36 1.27 3.82 36.01 0.14 1.41 16 4 F 0.00 -0.02 16.66 2.25 0.04 0.01 16 5 F -0.29 -3.61 15.87 2.25 0.04 -3.57 16 6 F -0.20 -2.77 13.72 2.25 0.03 -2.73 16 7 F -0.21 -2.49 15.88 2.25 0.04 -2.45 16 8 F -0.07 -0.97 13.70 2.25 0.03 -0.94 16 9 N -0.59 -2.72 2.98 -173.04 -0.52 -3.23 16 10 C 0.10 0.14 6.35 -3.71 -0.02 0.12 16 11 C -0.15 -0.63 5.55 -26.61 -0.15 -0.78 16 12 C 0.15 1.43 2.42 -67.89 -0.16 1.26 16 13 N -0.73 -10.36 5.07 -54.82 -0.28 -10.63 16 14 C 0.61 13.02 7.77 -12.48 -0.10 12.92 16 15 O -0.50 -12.53 15.38 -13.00 -0.20 -12.73 16 16 C -0.06 -1.38 6.69 -83.92 -0.56 -1.94 16 17 N -0.50 -10.55 10.83 24.02 0.26 -10.29 16 18 S 0.40 8.31 24.20 -107.50 -2.60 5.70 16 19 N -0.60 -16.56 12.18 28.49 0.35 -16.21 16 20 C 0.38 11.47 8.19 -17.49 -0.14 11.32 16 21 O -0.66 -23.07 17.64 -37.37 -0.66 -23.73 16 22 C -0.15 -1.40 5.64 -26.84 -0.15 -1.55 16 23 C 0.12 0.84 6.40 -3.94 -0.03 0.81 16 24 H 0.18 -0.19 7.19 -51.92 -0.37 -0.57 16 25 H 0.18 -0.22 7.46 -51.93 -0.39 -0.61 16 26 H 0.10 0.06 8.14 -51.93 -0.42 -0.36 16 27 H 0.08 -0.22 5.93 -51.93 -0.31 -0.53 16 28 H 0.10 0.36 8.14 -51.93 -0.42 -0.07 16 29 H 0.08 0.30 8.14 -51.93 -0.42 -0.12 16 30 H 0.09 1.04 7.58 -51.93 -0.39 0.64 16 31 H 0.40 5.13 8.09 -40.82 -0.33 4.80 16 32 H 0.10 1.18 8.14 -51.93 -0.42 0.76 16 33 H 0.07 0.68 8.14 -51.93 -0.42 0.25 16 34 H 0.10 0.87 7.01 -51.92 -0.36 0.50 16 35 H 0.09 0.57 8.14 -51.93 -0.42 0.14 16 LS Contribution 327.93 15.07 4.94 4.94 Total: -1.00 -45.30 327.93 -4.41 -49.72 By element: Atomic # 1 Polarization: 9.54 SS G_CDS: -4.69 Total: 4.85 kcal Atomic # 6 Polarization: 27.69 SS G_CDS: -1.25 Total: 26.44 kcal Atomic # 7 Polarization: -40.19 SS G_CDS: -0.19 Total: -40.38 kcal Atomic # 8 Polarization: -40.79 SS G_CDS: -0.79 Total: -41.58 kcal Atomic # 9 Polarization: -9.85 SS G_CDS: 0.17 Total: -9.68 kcal Atomic # 16 Polarization: 8.31 SS G_CDS: -2.60 Total: 5.70 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -45.30 -4.41 -49.72 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. REAL300031746672.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 328.214 kcal (2) G-P(sol) polarization free energy of solvation -45.301 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 282.913 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.415 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.716 kcal (6) G-S(sol) free energy of system = (1) + (5) 278.498 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.82 seconds