Wall clock time and date at job start Mon Jan 13 2020 21:13:14 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 1.46503 * 1 3 3 C 1.46496 * 120.00159 * 2 1 4 4 C 1.50698 * 109.47727 * 89.99718 * 3 2 1 5 5 C 1.38217 * 120.00220 * 270.27591 * 4 3 2 6 6 C 1.38246 * 120.00329 * 179.97438 * 5 4 3 7 7 C 1.38220 * 120.00193 * 359.97438 * 6 5 4 8 8 C 1.38263 * 119.99403 * 359.97428 * 7 6 5 9 Xx 1.81002 * 119.99664 * 179.97438 * 8 7 6 10 9 F 7.25609 * 136.05810 * 81.64492 * 2 1 3 11 10 F 1.61000 * 90.00191 * 315.00058 * 9 8 7 12 11 F 1.61000 * 89.99809 * 135.00058 * 9 8 7 13 12 F 1.61004 * 89.99995 * 44.99932 * 9 8 7 14 13 F 1.60990 * 89.99950 * 225.00032 * 9 8 7 15 14 C 1.38209 * 120.00224 * 359.81520 * 8 7 6 16 15 C 1.34770 * 119.99787 * 179.97438 * 2 1 3 17 16 O 1.21283 * 119.99933 * 184.83272 * 16 2 1 18 17 C 1.50703 * 120.00335 * 4.83856 * 16 2 1 19 18 C 1.50701 * 112.84773 * 62.80181 * 18 16 2 20 19 O 1.21933 * 119.99877 * 55.81031 * 19 18 16 21 20 O 1.21918 * 120.00597 * 235.79951 * 19 18 16 22 21 C 1.53775 * 113.61768 * 194.11396 * 18 16 2 23 22 C 1.53778 * 87.08165 * 89.11539 * 22 18 16 24 23 C 1.53777 * 113.61458 * 291.61349 * 18 16 2 25 24 H 1.08991 * 109.47389 * 92.92039 * 1 2 3 26 25 H 1.09001 * 109.47220 * 212.92899 * 1 2 3 27 26 H 1.09009 * 109.46874 * 332.92346 * 1 2 3 28 27 H 1.08995 * 109.47255 * 209.99968 * 3 2 1 29 28 H 1.09003 * 109.47164 * 329.99847 * 3 2 1 30 29 H 1.08007 * 119.99412 * 359.97438 * 5 4 3 31 30 H 1.07997 * 120.00363 * 179.97438 * 6 5 4 32 31 H 1.07993 * 120.00492 * 179.97438 * 7 6 5 33 32 H 1.07997 * 120.00185 * 180.02562 * 15 8 7 34 33 H 1.09000 * 113.61616 * 203.66286 * 22 18 16 35 34 H 1.09000 * 113.61320 * 334.56567 * 22 18 16 36 35 H 1.08999 * 113.61576 * 139.98664 * 23 22 18 37 36 H 1.09004 * 113.61000 * 270.88275 * 23 22 18 38 37 H 1.09008 * 113.61546 * 25.42656 * 24 18 16 39 38 H 1.09001 * 113.61827 * 156.32973 * 24 18 16 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 1.2687 0.0000 4 6 2.4487 1.7039 1.4207 5 6 1.5246 2.4972 2.0742 6 6 1.7548 2.8960 3.3777 7 6 2.9088 2.5009 4.0278 8 6 3.8327 1.7064 3.3745 9 9 6.6897 0.7317 4.9818 10 9 5.5473 2.6890 4.7757 11 9 5.1413 -0.3098 3.6754 12 9 4.4822 0.8256 5.5357 13 9 6.2063 1.5535 2.9155 14 6 3.6005 1.3042 2.0728 15 6 2.1388 -1.1672 0.0005 16 8 3.3484 -1.1690 0.0890 17 6 1.3894 -2.4700 -0.1090 18 6 0.6399 -2.6064 -1.4092 19 8 1.2333 -2.5000 -2.4691 20 8 -0.5598 -2.8234 -1.4016 21 6 2.2392 -3.7013 0.2466 22 6 1.7820 -3.4992 1.7008 23 6 0.5387 -2.7973 1.1295 24 1 -0.3634 -0.0524 -1.0262 25 1 -0.3634 -0.8626 0.5586 26 1 -0.3633 0.9151 0.4678 27 1 3.1499 1.1383 -0.5138 28 1 1.6085 2.0284 -0.5139 29 1 0.6227 2.8056 1.5663 30 1 1.0330 3.5163 3.8882 31 1 3.0889 2.8128 5.0460 32 1 4.3220 0.6832 1.5626 33 1 1.8758 -4.6266 -0.2007 34 1 3.3087 -3.5507 0.1001 35 1 1.5574 -4.4301 2.2214 36 1 2.4315 -2.8382 2.2748 37 1 0.2354 -1.9168 1.6961 38 1 -0.2896 -3.4753 0.9237 RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009700694.mol2 39 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 21:13:14 Heat of formation + Delta-G solvation = 271.236674 kcal Electronic energy + Delta-G solvation = -33817.426808 eV Core-core repulsion = 28250.283516 eV Total energy + Delta-G solvation = -5567.143292 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 11.10 seconds Orbital eigenvalues (eV) -43.83721 -43.63828 -42.44195 -42.33036 -41.64029 -40.80833 -39.99408 -37.53491 -36.02151 -35.33899 -32.62936 -32.39205 -31.68639 -28.02885 -26.70215 -25.26898 -24.97592 -23.25306 -22.23495 -20.33264 -19.41448 -17.89333 -17.55399 -16.34694 -16.19936 -15.82450 -15.48382 -15.16472 -14.73817 -14.51978 -14.40807 -14.24180 -13.97451 -13.81237 -13.71897 -13.49471 -13.35175 -13.17391 -13.05733 -12.70712 -12.57966 -12.50964 -12.44919 -12.37070 -12.32475 -12.21786 -12.05110 -12.01087 -11.88954 -11.66497 -11.59502 -11.40005 -11.02348 -10.67082 -10.43297 -10.36491 -10.05138 -9.98062 -9.71019 -9.64283 -9.15255 -8.56476 -7.81105 -7.70707 -7.19247 -4.26917 -3.26656 -2.23130 0.07032 0.21212 2.52018 3.06617 3.32744 3.58766 3.76864 4.07553 4.16979 4.23766 4.58242 4.80031 4.94787 4.99431 5.17833 5.23275 5.27878 5.29939 5.34751 5.40635 5.43947 5.53870 5.65469 5.76106 5.88923 5.97447 6.09568 6.20749 6.31080 6.46280 6.53731 6.61435 6.71797 6.84529 7.01468 7.58227 8.58236 10.31909 10.73837 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.015503 B = 0.004297 C = 0.003861 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1805.665582 B = 6514.887123 C = 7249.889409 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.072 3.928 2 N -0.614 5.614 3 C 0.153 3.847 4 C -0.048 4.048 5 C -0.088 4.088 6 C -0.076 4.076 7 C -0.105 4.105 8 C 0.318 3.682 9 F -0.129 7.129 10 F -0.321 7.321 11 F -0.044 7.044 12 F -0.050 7.050 13 F -0.198 7.198 14 C -0.086 4.086 15 C 0.568 3.432 16 O -0.545 6.545 17 C -0.178 4.178 18 C 0.519 3.481 19 O -0.684 6.684 20 O -0.682 6.682 21 C -0.100 4.100 22 C -0.147 4.147 23 C -0.106 4.106 24 H 0.067 0.933 25 H 0.091 0.909 26 H 0.061 0.939 27 H 0.104 0.896 28 H 0.106 0.894 29 H 0.163 0.837 30 H 0.173 0.827 31 H 0.174 0.826 32 H 0.183 0.817 33 H 0.081 0.919 34 H 0.074 0.926 35 H 0.064 0.936 36 H 0.072 0.928 37 H 0.059 0.941 38 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.252 13.100 11.900 17.994 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 -0.070 4.070 2 N -0.347 5.347 3 C 0.030 3.970 4 C -0.050 4.050 5 C -0.106 4.106 6 C -0.093 4.093 7 C -0.123 4.123 8 C 0.309 3.691 9 F -0.129 7.129 10 F -0.317 7.317 11 F -0.042 7.042 12 F -0.048 7.048 13 F -0.196 7.196 14 C -0.104 4.104 15 C 0.359 3.641 16 O -0.422 6.422 17 C -0.183 4.183 18 C 0.352 3.648 19 O -0.599 6.599 20 O -0.597 6.597 21 C -0.138 4.138 22 C -0.184 4.184 23 C -0.143 4.143 24 H 0.085 0.915 25 H 0.109 0.891 26 H 0.080 0.920 27 H 0.122 0.878 28 H 0.124 0.876 29 H 0.180 0.820 30 H 0.190 0.810 31 H 0.192 0.808 32 H 0.200 0.800 33 H 0.100 0.900 34 H 0.093 0.907 35 H 0.083 0.917 36 H 0.091 0.909 37 H 0.077 0.923 38 H 0.117 0.883 Dipole moment (debyes) X Y Z Total from point charges -2.820 13.049 11.544 17.649 hybrid contribution 1.300 -0.202 0.913 1.601 sum -1.520 12.847 12.456 17.959 Atomic orbital electron populations 1.22117 0.78224 1.02856 1.03809 1.47774 1.07517 1.04331 1.75120 1.20439 1.00476 0.87234 0.88866 1.20768 0.90047 0.95961 0.98238 1.21750 0.99280 0.94992 0.94563 1.21403 0.93764 0.99811 0.94345 1.21848 0.90540 0.95694 1.04200 1.27233 0.54884 1.01649 0.85298 1.99972 1.79564 1.61797 1.71598 1.99934 1.89012 1.98077 1.44658 1.99943 1.86615 1.72318 1.45356 1.99933 1.77414 1.85048 1.42450 1.99915 1.95245 1.99945 1.24455 1.21849 0.99122 1.00440 0.88951 1.20041 0.87012 0.84466 0.72562 1.90562 1.14406 1.87229 1.49984 1.23397 0.99192 0.92237 1.03522 1.17537 0.85553 0.77020 0.84711 1.90687 1.73930 1.62163 1.33110 1.90640 1.18358 1.61137 1.89575 1.22508 1.00002 0.96550 0.94721 1.22948 0.98124 1.00451 0.96897 1.22836 0.97025 1.00164 0.94323 0.91483 0.89081 0.92005 0.87808 0.87567 0.81985 0.80999 0.80827 0.80003 0.90030 0.90693 0.91732 0.90942 0.92297 0.88328 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 214. 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 0.07 1.06 9.25 59.85 0.55 1.62 16 2 N -0.61 -9.96 2.86 -182.96 -0.52 -10.48 16 3 C 0.15 1.77 5.48 -5.20 -0.03 1.74 16 4 C -0.05 -0.45 5.46 -104.62 -0.57 -1.02 16 5 C -0.09 -0.48 9.70 -39.59 -0.38 -0.86 16 6 C -0.08 -0.34 10.05 -39.58 -0.40 -0.74 16 7 C -0.10 -0.83 8.62 -39.58 -0.34 -1.17 16 8 C 0.32 3.87 4.82 -39.58 -0.19 3.68 16 9 F -0.13 -2.67 16.66 2.25 0.04 -2.63 16 10 F -0.32 -6.06 15.31 2.25 0.03 -6.02 16 11 F -0.04 -0.78 15.31 2.25 0.03 -0.75 16 12 F -0.05 -0.77 15.32 2.25 0.03 -0.74 16 13 F -0.20 -3.87 15.31 2.25 0.03 -3.83 16 14 C -0.09 -1.03 8.15 -39.58 -0.32 -1.35 16 15 C 0.57 11.97 6.30 -10.99 -0.07 11.90 16 16 O -0.54 -12.18 14.76 5.55 0.08 -12.10 16 17 C -0.18 -4.12 0.64 -156.00 -0.10 -4.22 16 18 C 0.52 15.30 5.74 36.01 0.21 15.51 16 19 O -0.68 -23.13 17.89 -20.24 -0.36 -23.49 16 20 O -0.68 -21.20 16.86 -20.22 -0.34 -21.54 16 21 C -0.10 -2.15 7.07 -25.92 -0.18 -2.34 16 22 C -0.15 -2.60 7.80 -25.92 -0.20 -2.80 16 23 C -0.11 -2.02 5.74 -25.92 -0.15 -2.17 16 24 H 0.07 1.19 7.90 -51.93 -0.41 0.78 16 25 H 0.09 1.48 4.33 -51.93 -0.22 1.26 16 26 H 0.06 0.56 8.04 -51.92 -0.42 0.14 16 27 H 0.10 1.36 7.44 -51.93 -0.39 0.97 16 28 H 0.11 0.83 8.02 -51.93 -0.42 0.41 16 29 H 0.16 0.39 8.05 -52.48 -0.42 -0.04 16 30 H 0.17 0.10 8.06 -52.49 -0.42 -0.32 16 31 H 0.17 1.22 7.40 -52.49 -0.39 0.83 16 32 H 0.18 2.66 6.74 -52.49 -0.35 2.31 16 33 H 0.08 1.77 8.10 -51.93 -0.42 1.35 16 34 H 0.07 1.65 7.34 -51.93 -0.38 1.27 16 35 H 0.06 1.00 8.14 -51.93 -0.42 0.57 16 36 H 0.07 1.25 8.14 -51.93 -0.42 0.83 16 37 H 0.06 0.96 6.36 -51.92 -0.33 0.63 16 38 H 0.10 1.99 7.53 -51.93 -0.39 1.60 16 LS Contribution 336.67 15.07 5.07 5.07 Total: -1.00 -42.27 336.67 -3.88 -46.15 By element: Atomic # 1 Polarization: 18.41 SS G_CDS: -5.81 Total: 12.60 kcal Atomic # 6 Polarization: 19.95 SS G_CDS: -2.18 Total: 17.77 kcal Atomic # 7 Polarization: -9.96 SS G_CDS: -0.52 Total: -10.48 kcal Atomic # 8 Polarization: -56.52 SS G_CDS: -0.62 Total: -57.14 kcal Atomic # 9 Polarization: -14.15 SS G_CDS: 0.18 Total: -13.98 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -42.27 -3.88 -46.15 kcal The number of atoms in the molecule is 38 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. REAL300009700694.mol2 39 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 317.391 kcal (2) G-P(sol) polarization free energy of solvation -42.270 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 275.121 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.885 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.155 kcal (6) G-S(sol) free energy of system = (1) + (5) 271.237 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.10 seconds