Wall clock time and date at job start Thu Jan 16 2020 19:26:52 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 1.52994 * 1 3 3 C 1.52998 * 109.47357 * 2 1 4 4 C 1.53008 * 109.46948 * 184.99825 * 3 2 1 5 5 N 1.46500 * 109.46907 * 180.02562 * 4 3 2 6 6 C 1.34770 * 119.99895 * 180.02562 * 5 4 3 7 7 O 1.21282 * 120.00200 * 359.97438 * 6 5 4 8 8 C 1.50698 * 120.00122 * 179.97438 * 6 5 4 9 Xx 1.81002 * 109.47414 * 179.97438 * 8 6 5 10 9 F 8.97936 * 149.72869 * 353.55143 * 2 1 3 11 10 F 1.60995 * 90.00127 * 135.00310 * 9 8 6 12 11 F 1.61001 * 89.99818 * 315.00022 * 9 8 6 13 12 F 1.61001 * 89.99955 * 225.00206 * 9 8 6 14 13 F 1.60996 * 89.99644 * 44.99985 * 9 8 6 15 14 N 1.46506 * 109.47183 * 120.00370 * 2 1 3 16 15 C 1.46504 * 119.99658 * 300.00022 * 15 2 1 17 16 C 1.34773 * 120.00124 * 119.99294 * 15 2 1 18 17 O 1.21601 * 120.00032 * 5.42072 * 17 15 2 19 18 C 1.47510 * 119.99937 * 185.41373 * 17 15 2 20 19 N 1.31170 * 122.58041 * 6.21208 * 19 17 15 21 20 S 1.56192 * 108.93814 * 179.97438 * 20 19 17 22 21 N 1.69349 * 97.40025 * 359.97438 * 21 20 19 23 22 C 1.30932 * 106.29255 * 359.74954 * 22 21 20 24 23 O 1.35797 * 123.73257 * 179.97438 * 23 22 21 25 24 H 1.09000 * 109.47864 * 179.97438 * 1 2 3 26 25 H 1.09004 * 109.47097 * 300.00104 * 1 2 3 27 26 H 1.09004 * 109.47469 * 59.99247 * 1 2 3 28 27 H 1.09004 * 109.47097 * 239.99896 * 2 1 3 29 28 H 1.08995 * 109.47388 * 305.00072 * 3 2 1 30 29 H 1.09000 * 109.46891 * 65.00741 * 3 2 1 31 30 H 1.08995 * 109.47278 * 300.00315 * 4 3 2 32 31 H 1.08991 * 109.46664 * 60.00535 * 4 3 2 33 32 H 0.97001 * 119.99667 * 359.97438 * 5 4 3 34 33 H 1.09001 * 109.47564 * 299.99937 * 8 6 5 35 34 H 1.09005 * 109.46984 * 59.99583 * 8 6 5 36 35 H 1.09000 * 109.47103 * 95.31534 * 16 15 2 37 36 H 1.08996 * 109.46483 * 215.31585 * 16 15 2 38 37 H 1.08995 * 109.46709 * 335.31238 * 16 15 2 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 3.5649 1.4442 -0.1257 5 7 4.0533 2.8254 -0.1251 6 6 5.3741 3.0730 -0.2272 7 8 6.1584 2.1525 -0.3191 8 6 5.8766 4.4938 -0.2271 9 9 9.2849 4.4978 -0.5084 10 9 7.5885 5.6670 -1.4766 11 9 7.7725 3.3249 0.7254 12 9 7.7753 5.6008 0.7916 13 9 7.5856 3.3911 -1.5428 14 7 2.0183 -0.6907 1.1962 15 6 1.6643 -0.1902 2.5268 16 6 2.7930 -1.7866 1.0725 17 8 3.1682 -2.1450 -0.0273 18 6 3.1860 -2.5511 2.2712 19 7 2.7160 -2.2823 3.4659 20 16 3.3392 -3.2810 4.4924 21 7 4.2918 -4.1534 3.3971 22 6 4.0804 -3.6198 2.2203 23 8 4.6741 -4.0527 1.0783 24 1 -0.3635 -1.0276 -0.0005 25 1 -0.3633 0.5139 0.8900 26 1 -0.3634 0.5140 -0.8899 27 1 1.8933 -0.5139 -0.8900 28 1 1.6054 1.9815 -0.8417 29 1 1.7517 1.9297 0.9314 30 1 3.9995 0.9051 0.7161 31 1 3.8531 0.9569 -1.0570 32 1 3.4260 3.5616 -0.0519 33 1 5.4418 5.0331 -1.0687 34 1 5.5884 4.9810 0.7044 35 1 0.7910 -0.7275 2.8966 36 1 2.5014 -0.3450 3.2076 37 1 1.4374 0.8741 2.4660 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300033231762.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:26:52 Heat of formation + Delta-G solvation = 285.598322 kcal Electronic energy + Delta-G solvation = -33965.531110 eV Core-core repulsion = 28109.036002 eV Total energy + Delta-G solvation = -5856.495108 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 365.084 amu Computer time = 32.87 seconds Orbital eigenvalues (eV) -43.22618 -43.05673 -42.69759 -42.60003 -42.40058 -40.65525 -39.88243 -37.97783 -36.54532 -35.40378 -33.11696 -32.07647 -31.03956 -29.80903 -28.66663 -26.67571 -25.44669 -23.74982 -21.87707 -21.41196 -19.50094 -18.47187 -18.31602 -17.79413 -17.08252 -16.76551 -16.32760 -15.92156 -15.40530 -14.92965 -14.79970 -14.09726 -13.96013 -13.89642 -13.57911 -13.53036 -13.39963 -13.34512 -13.12578 -12.98596 -12.82428 -12.77245 -12.72200 -12.57462 -12.52582 -12.51463 -12.27853 -12.19549 -12.14411 -12.09807 -11.82397 -11.64453 -11.34459 -11.25394 -10.97911 -10.70847 -10.58063 -10.34953 -10.18811 -9.95914 -9.90485 -9.21428 -8.96135 -8.43464 -8.35651 -7.42039 -6.35111 -3.97278 -3.43394 -2.54576 1.38125 1.53370 1.63427 2.68000 3.10930 3.25283 3.25820 3.26579 3.48566 3.51614 4.30486 4.56657 4.65521 4.69889 5.12412 5.15368 5.20707 5.35754 5.37551 5.48382 5.52813 5.57463 5.72048 5.87651 6.01068 6.02922 6.12052 6.25249 6.35363 6.67566 6.94705 7.05090 7.70081 8.50495 8.84521 9.45695 Molecular weight = 365.08amu Principal moments of inertia in cm(-1) A = 0.011641 B = 0.002800 C = 0.002519 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2404.664932 B = 9995.981623 C =11114.251496 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C 0.141 3.859 3 C -0.139 4.139 4 C 0.120 3.880 5 N -0.706 5.706 6 C 0.455 3.545 7 O -0.441 6.441 8 C 0.387 3.613 9 F -0.140 7.140 10 F -0.222 7.222 11 F -0.111 7.111 12 F -0.219 7.219 13 F -0.117 7.117 14 N -0.616 5.616 15 C 0.095 3.905 16 C 0.605 3.395 17 O -0.501 6.501 18 C -0.053 4.053 19 N -0.489 5.489 20 S 0.379 5.621 21 N -0.596 5.596 22 C 0.384 3.616 23 O -0.658 6.658 24 H 0.063 0.937 25 H 0.059 0.941 26 H 0.065 0.935 27 H 0.106 0.894 28 H 0.084 0.916 29 H 0.078 0.922 30 H 0.085 0.915 31 H 0.086 0.914 32 H 0.406 0.594 33 H 0.188 0.812 34 H 0.188 0.812 35 H 0.053 0.947 36 H 0.088 0.912 37 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.356 23.233 -1.162 26.824 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 -0.215 4.215 2 C 0.036 3.964 3 C -0.178 4.178 4 C -0.001 4.001 5 N -0.361 5.361 6 C 0.236 3.764 7 O -0.311 6.311 8 C 0.340 3.660 9 F -0.140 7.140 10 F -0.220 7.220 11 F -0.109 7.109 12 F -0.217 7.217 13 F -0.116 7.116 14 N -0.353 5.353 15 C -0.049 4.049 16 C 0.389 3.611 17 O -0.372 6.372 18 C -0.245 4.245 19 N -0.336 5.336 20 S 0.419 5.581 21 N -0.472 5.472 22 C 0.166 3.834 23 O -0.565 6.565 24 H 0.082 0.918 25 H 0.078 0.922 26 H 0.084 0.916 27 H 0.124 0.876 28 H 0.102 0.898 29 H 0.096 0.904 30 H 0.103 0.897 31 H 0.104 0.896 32 H 0.241 0.759 33 H 0.205 0.795 34 H 0.205 0.795 35 H 0.072 0.928 36 H 0.106 0.894 37 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges -12.517 21.840 -0.397 25.176 hybrid contribution 0.474 0.801 -1.366 1.653 sum -12.043 22.641 -1.763 25.705 Atomic orbital electron populations 1.22097 0.94417 1.02979 1.01982 1.20872 0.94108 0.90841 0.90582 1.22225 0.93408 0.98759 1.03411 1.21749 0.94470 0.78923 1.04972 1.45815 1.04119 1.11247 1.74953 1.20309 0.84483 0.90303 0.81294 1.91133 1.53221 1.43628 1.43083 1.31205 0.25049 0.99094 1.10648 1.99998 1.95382 1.18627 1.99957 1.99922 1.96274 1.30196 1.95657 1.99923 1.90666 1.24145 1.96185 1.99922 1.96856 1.31781 1.93133 1.99922 1.89364 1.26818 1.95468 1.47788 1.52177 1.28726 1.06579 1.21849 1.02517 0.96884 0.83639 1.17163 0.77439 0.79145 0.87337 1.90810 1.52924 1.67445 1.26058 1.22839 1.06553 1.04261 0.90858 1.72564 1.26603 1.27390 1.07059 1.81566 1.33577 1.18951 1.24011 1.77575 1.32762 1.32118 1.04729 1.20871 0.86476 0.85577 0.90465 1.93954 1.62189 1.74249 1.26086 0.91782 0.92241 0.91599 0.87630 0.89774 0.90356 0.89690 0.89593 0.75912 0.79507 0.79514 0.92839 0.89391 0.92834 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 646. 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 -0.16 -1.34 9.19 37.15 0.34 -1.00 16 2 C 0.14 1.56 2.63 -67.93 -0.18 1.38 16 3 C -0.14 -0.89 4.75 -26.73 -0.13 -1.01 16 4 C 0.12 1.09 5.56 -4.04 -0.02 1.07 16 5 N -0.71 -2.93 5.56 -60.30 -0.33 -3.26 16 6 C 0.46 3.27 7.15 -10.99 -0.08 3.19 16 7 O -0.44 -6.48 12.46 5.56 0.07 -6.42 16 8 C 0.39 1.22 5.47 36.00 0.20 1.41 16 9 F -0.14 -2.72 16.66 2.25 0.04 -2.68 16 10 F -0.22 -2.97 15.87 2.25 0.04 -2.93 16 11 F -0.11 -1.84 13.71 2.25 0.03 -1.81 16 12 F -0.22 -2.96 15.87 2.25 0.04 -2.93 16 13 F -0.12 -1.89 13.71 2.25 0.03 -1.86 16 14 N -0.62 -9.57 2.21 -175.17 -0.39 -9.96 16 15 C 0.09 1.22 8.22 59.85 0.49 1.71 16 16 C 0.60 13.79 7.65 -12.48 -0.10 13.70 16 17 O -0.50 -13.31 15.08 -12.84 -0.19 -13.51 16 18 C -0.05 -1.37 6.45 -83.92 -0.54 -1.91 16 19 N -0.49 -10.58 7.65 24.02 0.18 -10.40 16 20 S 0.38 8.23 24.20 -107.50 -2.60 5.63 16 21 N -0.60 -17.17 12.18 28.50 0.35 -16.82 16 22 C 0.38 11.94 8.18 -17.49 -0.14 11.80 16 23 O -0.66 -24.04 17.66 -37.22 -0.66 -24.70 16 24 H 0.06 0.69 8.14 -51.93 -0.42 0.26 16 25 H 0.06 0.43 7.67 -51.93 -0.40 0.04 16 26 H 0.07 0.41 8.14 -51.93 -0.42 -0.02 16 27 H 0.11 1.44 6.91 -51.93 -0.36 1.08 16 28 H 0.08 0.28 8.14 -51.93 -0.42 -0.14 16 29 H 0.08 0.37 6.50 -51.93 -0.34 0.03 16 30 H 0.08 1.14 7.75 -51.93 -0.40 0.73 16 31 H 0.09 0.99 8.14 -51.93 -0.42 0.56 16 32 H 0.41 -0.56 8.47 -40.82 -0.35 -0.91 16 33 H 0.19 -0.51 7.65 -51.93 -0.40 -0.91 16 34 H 0.19 -0.46 7.65 -51.93 -0.40 -0.86 16 35 H 0.05 0.70 8.07 -51.93 -0.42 0.28 16 36 H 0.09 1.35 5.85 -51.93 -0.30 1.05 16 37 H 0.05 0.46 6.36 -51.93 -0.33 0.13 16 LS Contribution 343.53 15.07 5.18 5.18 Total: -1.00 -51.02 343.53 -3.77 -54.79 By element: Atomic # 1 Polarization: 6.72 SS G_CDS: -5.38 Total: 1.34 kcal Atomic # 6 Polarization: 30.50 SS G_CDS: -0.16 Total: 30.34 kcal Atomic # 7 Polarization: -40.25 SS G_CDS: -0.19 Total: -40.44 kcal Atomic # 8 Polarization: -43.84 SS G_CDS: -0.78 Total: -44.62 kcal Atomic # 9 Polarization: -12.38 SS G_CDS: 0.17 Total: -12.21 kcal Atomic # 16 Polarization: 8.23 SS G_CDS: -2.60 Total: 5.63 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -51.02 -3.77 -54.79 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. REAL300033231762.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 340.387 kcal (2) G-P(sol) polarization free energy of solvation -51.023 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 289.364 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.765 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.789 kcal (6) G-S(sol) free energy of system = (1) + (5) 285.598 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.87 seconds