Wall clock time and date at job start Mon Jan 13 2020 18:50:21 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 N 1.46496 * 1 3 3 C 1.46507 * 119.99881 * 2 1 4 4 C 1.50702 * 109.46874 * 90.00355 * 3 2 1 5 5 C 1.38217 * 119.99617 * 270.27072 * 4 3 2 6 6 C 1.38258 * 119.99658 * 179.97438 * 5 4 3 7 7 C 1.38219 * 120.00363 * 359.97438 * 6 5 4 8 8 C 1.38255 * 119.99532 * 359.97438 * 7 6 5 9 Xx 1.81004 * 119.99726 * 179.97438 * 8 7 6 10 9 F 7.25616 * 136.05933 * 81.64759 * 2 1 3 11 10 F 1.61005 * 89.99660 * 314.99529 * 9 8 7 12 11 F 1.60996 * 90.00252 * 134.99582 * 9 8 7 13 12 F 1.60990 * 90.00177 * 44.99359 * 9 8 7 14 13 F 1.61005 * 89.99875 * 224.99661 * 9 8 7 15 14 C 1.38211 * 120.00198 * 359.81087 * 8 7 6 16 15 C 1.34775 * 120.00309 * 180.02562 * 2 1 3 17 16 O 1.21483 * 120.00241 * 185.45928 * 16 2 1 18 17 C 1.48374 * 120.00124 * 5.46144 * 16 2 1 19 18 C 1.39672 * 119.99664 * 186.51522 * 18 16 2 20 19 N 1.31787 * 120.01144 * 179.97438 * 19 18 16 21 20 C 1.32981 * 119.99723 * 359.97438 * 20 19 18 22 21 C 1.48142 * 120.00718 * 180.02562 * 21 20 19 23 22 O 1.22220 * 119.99515 * 359.97438 * 22 21 20 24 23 O 1.22215 * 120.00223 * 180.02562 * 22 21 20 25 24 C 1.39696 * 119.98747 * 359.97438 * 21 20 19 26 25 N 1.31847 * 119.99141 * 359.76516 * 25 21 20 27 26 H 1.09002 * 109.47248 * 95.34166 * 1 2 3 28 27 H 1.09000 * 109.47083 * 215.33720 * 1 2 3 29 28 H 1.09003 * 109.47289 * 335.33692 * 1 2 3 30 29 H 1.09004 * 109.47394 * 209.99852 * 3 2 1 31 30 H 1.08999 * 109.47187 * 330.00411 * 3 2 1 32 31 H 1.07994 * 120.00007 * 359.97438 * 5 4 3 33 32 H 1.08001 * 119.99739 * 179.97438 * 6 5 4 34 33 H 1.07998 * 120.00372 * 179.97438 * 7 6 5 35 34 H 1.08001 * 119.99835 * 180.02562 * 15 8 7 36 35 H 1.07994 * 119.99628 * 359.97438 * 19 18 16 37 36 H 1.07998 * 120.00457 * 179.97438 * 25 21 20 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2688 0.0000 4 6 2.4487 1.7037 1.4209 5 6 1.5245 2.4971 2.0743 6 6 1.7547 2.8956 3.3780 7 6 2.9087 2.5004 4.0281 8 6 3.8325 1.7060 3.3747 9 9 6.6898 0.7314 4.9817 10 9 5.5471 2.6884 4.7759 11 9 5.1411 -0.3103 3.6755 12 9 4.4821 0.8250 5.5358 13 9 6.2062 1.5531 2.9156 14 6 3.6003 1.3039 2.0729 15 6 2.1389 -1.1671 -0.0005 16 8 3.3496 -1.1696 0.0996 17 6 1.4022 -2.4492 -0.1234 18 6 2.0826 -3.6614 0.0123 19 7 1.4285 -4.8003 -0.0962 20 6 0.1202 -4.7954 -0.3346 21 6 -0.6155 -6.0755 -0.4561 22 8 -0.0198 -7.1362 -0.3378 23 8 -1.8177 -6.0710 -0.6756 24 6 -0.5605 -3.5830 -0.4692 25 7 0.0935 -2.4438 -0.3554 26 1 -0.3634 -0.0957 -1.0232 27 1 -0.3633 -0.8383 0.5944 28 1 -0.3634 0.9339 0.4288 29 1 3.1499 1.1385 -0.5138 30 1 1.6083 2.0285 -0.5138 31 1 0.6227 2.8055 1.5665 32 1 1.0328 3.5159 3.8885 33 1 3.0887 2.8121 5.0463 34 1 4.3219 0.6830 1.5627 35 1 3.1450 -3.6654 0.2063 36 1 -1.6229 -3.5787 -0.6632 RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300005947744.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 18:50:21 Heat of formation + Delta-G solvation = 312.924450 kcal Electronic energy + Delta-G solvation = -34805.247748 eV Core-core repulsion = 28879.919550 eV Total energy + Delta-G solvation = -5925.328199 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 364.086 amu Computer time = 12.01 seconds Orbital eigenvalues (eV) -43.38964 -43.34860 -42.84491 -42.52156 -42.40789 -41.22179 -40.60250 -39.29924 -37.05531 -36.19645 -34.09899 -32.92317 -32.48191 -31.91737 -31.06975 -28.08294 -26.85347 -24.96836 -23.99450 -23.47107 -22.45052 -20.39128 -19.34990 -17.90352 -17.64261 -17.22991 -16.50607 -16.30371 -16.12674 -15.67815 -15.35069 -14.86389 -14.61930 -14.33098 -14.25887 -14.13580 -13.96391 -13.90632 -13.78464 -13.30830 -13.26260 -13.17160 -13.12534 -13.12088 -13.05339 -12.87986 -12.84656 -12.79262 -12.53553 -12.40148 -12.33616 -12.29066 -12.20907 -12.04974 -11.33477 -10.97594 -10.93574 -10.68358 -10.58168 -10.22106 -10.10402 -9.91633 -9.19206 -8.92793 -8.85242 -8.03396 -7.87153 -7.62017 -4.07542 -3.70591 -2.37809 -0.15751 -0.02118 0.61769 1.46149 2.21988 2.61509 2.74737 3.32640 3.51292 3.77247 3.94091 3.96108 3.99607 4.01367 4.31925 4.55969 4.68152 4.76534 4.79416 4.89294 4.91899 4.99611 5.07212 5.12839 5.28276 5.46183 5.49912 5.61808 5.66266 5.79359 5.85766 5.96948 6.15214 6.75556 6.90277 7.39598 7.83676 8.18153 10.02738 10.48875 Molecular weight = 364.09amu Principal moments of inertia in cm(-1) A = 0.013324 B = 0.002813 C = 0.002547 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2100.911811 B = 9951.965063 C =10989.112298 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.086 3.914 2 N -0.604 5.604 3 C 0.155 3.845 4 C -0.057 4.057 5 C -0.089 4.089 6 C -0.071 4.071 7 C -0.108 4.108 8 C 0.363 3.637 9 F -0.016 7.016 10 F -0.133 7.133 11 F -0.153 7.153 12 F -0.245 7.245 13 F -0.225 7.225 14 C -0.091 4.091 15 C 0.586 3.414 16 O -0.525 6.525 17 C -0.008 4.008 18 C 0.103 3.897 19 N -0.405 5.405 20 C 0.069 3.931 21 C 0.534 3.466 22 O -0.646 6.646 23 O -0.669 6.669 24 C 0.068 3.932 25 N -0.419 5.419 26 H 0.067 0.933 27 H 0.097 0.903 28 H 0.058 0.942 29 H 0.107 0.893 30 H 0.111 0.889 31 H 0.163 0.837 32 H 0.175 0.825 33 H 0.176 0.824 34 H 0.185 0.815 35 H 0.174 0.826 36 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.793 30.087 4.097 30.417 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 -0.056 4.056 2 N -0.336 5.336 3 C 0.032 3.968 4 C -0.059 4.059 5 C -0.107 4.107 6 C -0.088 4.088 7 C -0.126 4.126 8 C 0.355 3.645 9 F -0.016 7.016 10 F -0.132 7.132 11 F -0.151 7.151 12 F -0.242 7.242 13 F -0.222 7.222 14 C -0.109 4.109 15 C 0.374 3.626 16 O -0.401 6.401 17 C -0.149 4.149 18 C -0.059 4.059 19 N -0.122 5.122 20 C -0.074 4.074 21 C 0.364 3.636 22 O -0.557 6.557 23 O -0.583 6.583 24 C -0.094 4.094 25 N -0.137 5.137 26 H 0.086 0.914 27 H 0.116 0.884 28 H 0.077 0.923 29 H 0.125 0.875 30 H 0.129 0.871 31 H 0.181 0.819 32 H 0.192 0.808 33 H 0.193 0.807 34 H 0.202 0.798 35 H 0.191 0.809 36 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges 2.226 29.661 4.089 30.025 hybrid contribution 1.297 -0.035 0.800 1.524 sum 3.523 29.627 4.888 30.233 Atomic orbital electron populations 1.22245 0.76980 1.02621 1.03759 1.47759 1.08297 1.04189 1.73340 1.20517 1.00316 0.86381 0.89553 1.20582 0.90054 0.97038 0.98245 1.21725 0.99388 0.95102 0.94486 1.21395 0.93204 0.99852 0.94360 1.21877 0.89600 0.96552 1.04543 1.26703 0.57625 0.97570 0.82560 1.99966 1.40168 1.91521 1.69964 1.99956 1.73537 1.95848 1.43906 1.99920 1.51809 1.89318 1.74063 1.99926 1.79562 1.61090 1.83580 1.99928 1.87926 1.83185 1.51118 1.21902 0.98660 0.99964 0.90390 1.17975 0.86308 0.82709 0.75632 1.90773 1.13156 1.86694 1.49435 1.21851 0.92281 0.94610 1.06130 1.23968 1.01847 0.87380 0.92670 1.68986 1.08964 1.27138 1.07130 1.26346 0.90652 1.02112 0.88280 1.16437 0.85266 0.83498 0.78384 1.90789 1.73556 1.31726 1.59607 1.90786 1.17445 1.89125 1.60951 1.24128 1.02351 0.87463 0.95469 1.68656 1.06712 1.30015 1.08317 0.91431 0.88444 0.92291 0.87496 0.87083 0.81921 0.80753 0.80705 0.79780 0.80943 0.79814 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 203. 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 0.09 0.66 9.12 59.84 0.55 1.20 16 2 N -0.60 -5.55 2.86 -183.87 -0.53 -6.07 16 3 C 0.16 0.85 5.47 -5.19 -0.03 0.82 16 4 C -0.06 -0.31 5.46 -104.62 -0.57 -0.88 16 5 C -0.09 -0.19 9.70 -39.58 -0.38 -0.57 16 6 C -0.07 -0.14 10.05 -39.58 -0.40 -0.54 16 7 C -0.11 -0.62 8.62 -39.58 -0.34 -0.96 16 8 C 0.36 3.58 4.82 -39.58 -0.19 3.39 16 9 F -0.02 -0.29 16.66 2.25 0.04 -0.25 16 10 F -0.13 -1.90 15.31 2.25 0.03 -1.87 16 11 F -0.15 -2.73 15.31 2.25 0.03 -2.70 16 12 F -0.24 -3.99 15.31 2.25 0.03 -3.95 16 13 F -0.22 -3.67 15.31 2.25 0.03 -3.63 16 14 C -0.09 -0.81 8.13 -39.58 -0.32 -1.13 16 15 C 0.59 8.10 7.65 -12.09 -0.09 8.01 16 16 O -0.53 -8.16 15.17 5.38 0.08 -8.08 16 17 C -0.01 -0.14 6.57 -82.69 -0.54 -0.68 16 18 C 0.10 1.99 10.77 -17.04 -0.18 1.81 16 19 N -0.41 -9.69 10.24 -9.33 -0.10 -9.78 16 20 C 0.07 1.72 6.76 -82.76 -0.56 1.16 16 21 C 0.53 16.62 8.05 34.80 0.28 16.90 16 22 O -0.65 -22.41 17.80 -20.48 -0.36 -22.77 16 23 O -0.67 -21.62 17.24 -20.47 -0.35 -21.97 16 24 C 0.07 1.36 10.77 -17.00 -0.18 1.17 16 25 N -0.42 -6.88 6.35 -9.26 -0.06 -6.94 16 26 H 0.07 0.54 8.01 -51.93 -0.42 0.12 16 27 H 0.10 1.01 5.77 -51.93 -0.30 0.71 16 28 H 0.06 0.22 8.03 -51.93 -0.42 -0.20 16 29 H 0.11 0.69 7.45 -51.93 -0.39 0.30 16 30 H 0.11 0.18 8.02 -51.93 -0.42 -0.23 16 31 H 0.16 -0.19 8.06 -52.49 -0.42 -0.62 16 32 H 0.18 -0.29 8.06 -52.49 -0.42 -0.71 16 33 H 0.18 0.87 7.40 -52.49 -0.39 0.48 16 34 H 0.19 2.07 6.72 -52.49 -0.35 1.71 16 35 H 0.17 2.97 7.66 -52.49 -0.40 2.57 16 36 H 0.18 3.40 7.64 -52.49 -0.40 3.00 16 LS Contribution 342.30 15.07 5.16 5.16 Total: -1.00 -42.75 342.30 -3.28 -46.03 By element: Atomic # 1 Polarization: 11.46 SS G_CDS: -4.33 Total: 7.13 kcal Atomic # 6 Polarization: 32.68 SS G_CDS: -2.97 Total: 29.71 kcal Atomic # 7 Polarization: -22.12 SS G_CDS: -0.68 Total: -22.80 kcal Atomic # 8 Polarization: -52.19 SS G_CDS: -0.64 Total: -52.82 kcal Atomic # 9 Polarization: -12.58 SS G_CDS: 0.18 Total: -12.41 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -42.75 -3.28 -46.03 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. REAL300005947744.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 358.950 kcal (2) G-P(sol) polarization free energy of solvation -42.748 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 316.202 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.278 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.026 kcal (6) G-S(sol) free energy of system = (1) + (5) 312.924 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.01 seconds