Wall clock time and date at job start Thu Jan 16 2020 23:43:01 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 N 1.46902 * 109.46838 * 359.97438 * 4 2 1 6 6 C 1.46895 * 111.00356 * 274.99992 * 5 4 2 7 7 C 1.50696 * 109.47385 * 179.97438 * 6 5 4 8 8 C 1.37953 * 120.06268 * 259.73004 * 7 6 5 9 9 C 1.38400 * 120.11862 * 179.72100 * 8 7 6 10 10 C 1.38341 * 120.24656 * 0.55126 * 9 8 7 11 11 C 1.38005 * 120.12218 * 359.72804 * 10 9 8 12 12 C 1.39369 * 119.87315 * 359.97438 * 11 10 9 13 Xx 1.57002 * 120.12035 * 180.02562 * 12 11 10 14 13 O 1.41995 * 120.00371 * 179.97438 * 13 12 11 15 14 O 1.42005 * 119.99924 * 359.97438 * 13 12 11 16 15 C 1.50693 * 109.47686 * 119.99740 * 4 2 1 17 16 C 1.38162 * 120.00081 * 264.72882 * 16 4 2 18 17 C 1.38476 * 119.99812 * 179.72243 * 17 16 4 19 18 F 1.35101 * 119.99811 * 180.25682 * 18 17 16 20 19 C 1.38431 * 120.00090 * 0.56686 * 18 17 16 21 20 C 1.38199 * 119.99768 * 359.70829 * 20 18 17 22 21 C 1.38431 * 120.00510 * 0.02562 * 21 20 18 23 22 F 1.35099 * 120.00342 * 180.02562 * 22 21 20 24 23 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 25 24 H 1.00894 * 110.99831 * 38.95966 * 5 4 2 26 25 H 1.08998 * 109.47863 * 300.00383 * 6 5 4 27 26 H 1.09007 * 109.46792 * 60.00429 * 6 5 4 28 27 H 1.07994 * 119.93996 * 359.97438 * 8 7 6 29 28 H 1.08000 * 119.87612 * 180.28067 * 9 8 7 30 29 H 1.08003 * 119.94156 * 179.74418 * 10 9 8 31 30 H 1.08000 * 120.05982 * 179.97438 * 11 10 9 32 31 H 0.96698 * 114.00550 * 179.97438 * 14 13 12 33 32 H 0.96692 * 114.00102 * 180.02562 * 15 13 12 34 33 H 1.07996 * 120.00306 * 359.97438 * 17 16 4 35 34 H 1.07994 * 119.99929 * 179.67962 * 20 18 17 36 35 H 1.08003 * 120.00051 * 179.97438 * 21 20 18 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 7 1.0182 -2.4216 0.0120 6 6 0.5858 -2.7374 1.3799 7 6 -0.3909 -3.8845 1.3458 8 6 -1.7458 -3.6414 1.4365 9 6 -2.6442 -4.6935 1.3995 10 6 -2.1890 -5.9947 1.2829 11 6 -0.8354 -6.2499 1.1972 12 6 0.0734 -5.1937 1.2278 13 8 2.5382 -4.3993 1.1609 14 8 2.0846 -6.8119 1.0109 15 6 2.8392 -1.3907 -1.2239 16 6 2.3787 -2.0475 -2.3488 17 6 3.1726 -2.1213 -3.4810 18 9 2.7203 -2.7591 -4.5827 19 6 4.4322 -1.5470 -3.4818 20 6 4.8950 -0.8949 -2.3546 21 6 4.0993 -0.8164 -1.2246 22 9 4.5515 -0.1785 -0.1229 23 1 2.5994 -1.3585 0.8964 24 1 0.2263 -2.2233 -0.5809 25 1 1.4523 -3.0152 1.9800 26 1 0.1044 -1.8637 1.8195 27 1 -2.1064 -2.6279 1.5324 28 1 -3.7043 -4.4984 1.4662 29 1 -2.8942 -6.8124 1.2587 30 1 -0.4812 -7.2661 1.1067 31 1 3.4635 -4.6721 1.0953 32 1 3.0472 -6.8865 0.9576 33 1 1.3981 -2.4999 -2.3465 34 1 5.0533 -1.6091 -4.3630 35 1 5.8779 -0.4473 -2.3550 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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. 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 REAL300018286297.mol2 36 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 23:43:01 Heat of formation + Delta-G solvation = -36.901131 kcal Electronic energy + Delta-G solvation = -27673.473108 eV Core-core repulsion = 23122.700249 eV Total energy + Delta-G solvation = -4550.772859 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.100 amu Computer time = 1.36 seconds Orbital eigenvalues (eV) -48.49861 -48.16674 -39.80354 -38.78833 -37.28096 -35.10510 -32.51620 -32.42806 -31.60764 -31.03429 -30.85019 -30.21065 -29.47193 -26.41539 -24.19498 -22.70992 -22.20819 -21.51226 -21.17650 -18.29885 -17.35582 -16.80350 -16.58761 -16.49594 -15.92603 -15.39968 -15.20047 -14.86559 -14.60336 -14.46676 -14.24664 -14.15537 -13.86703 -13.66750 -13.41786 -13.34011 -13.27563 -12.85880 -12.73214 -12.69100 -12.34335 -11.99971 -11.74114 -11.45607 -11.33402 -10.99843 -10.37545 -9.80128 -9.59180 -9.44246 -9.35360 -8.89195 -8.40871 -8.25131 -8.05188 -7.85764 -7.75869 -6.81666 -4.73539 -1.59276 0.61718 0.69903 1.50383 1.58029 3.08314 3.90621 4.08046 4.32222 4.49800 4.60360 4.63363 4.69146 4.74933 4.89634 5.02675 5.12554 5.25334 5.36616 5.48827 5.64942 5.67460 5.71662 5.77543 5.87613 6.05686 6.15152 6.18636 6.24421 6.30990 6.36853 6.42494 6.54834 6.58973 6.78275 7.31737 7.52283 7.87951 8.02740 8.18784 10.24000 10.61189 Molecular weight = 309.10amu Principal moments of inertia in cm(-1) A = 0.013185 B = 0.005389 C = 0.004750 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2123.182016 B = 5194.490240 C = 5892.778626 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.687 6.687 2 C 0.480 3.520 3 O -0.673 6.673 4 C 0.056 3.944 5 N -0.636 5.636 6 C 0.103 3.897 7 C -0.065 4.065 8 C -0.074 4.074 9 C -0.114 4.114 10 C -0.086 4.086 11 C -0.116 4.116 12 C 0.328 3.672 13 O -0.575 6.575 14 O -0.741 6.741 15 C -0.032 4.032 16 C -0.106 4.106 17 C 0.077 3.923 18 F -0.144 7.144 19 C -0.143 4.143 20 C -0.134 4.134 21 C 0.104 3.896 22 F -0.128 7.128 23 H 0.090 0.910 24 H 0.342 0.658 25 H 0.109 0.891 26 H 0.061 0.939 27 H 0.165 0.835 28 H 0.151 0.849 29 H 0.158 0.842 30 H 0.167 0.833 31 H 0.324 0.676 32 H 0.317 0.683 33 H 0.142 0.858 34 H 0.136 0.864 35 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.354 -10.915 0.077 11.752 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 -0.603 6.603 2 C 0.313 3.687 3 O -0.586 6.586 4 C -0.057 4.057 5 N -0.270 5.270 6 C -0.025 4.025 7 C -0.066 4.066 8 C -0.092 4.092 9 C -0.131 4.131 10 C -0.104 4.104 11 C -0.133 4.133 12 C 0.316 3.684 13 O -0.404 6.404 14 O -0.566 6.566 15 C -0.034 4.034 16 C -0.125 4.125 17 C 0.058 3.942 18 F -0.123 7.123 19 C -0.162 4.162 20 C -0.153 4.153 21 C 0.084 3.916 22 F -0.106 7.106 23 H 0.108 0.892 24 H 0.163 0.837 25 H 0.126 0.874 26 H 0.079 0.921 27 H 0.183 0.817 28 H 0.169 0.831 29 H 0.176 0.824 30 H 0.184 0.816 31 H 0.160 0.840 32 H 0.150 0.850 33 H 0.160 0.840 34 H 0.154 0.846 35 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges -5.494 -10.751 0.169 12.075 hybrid contribution 1.820 -0.029 0.000 1.820 sum -3.674 -10.781 0.170 11.391 Atomic orbital electron populations 1.90621 1.17229 1.89392 1.63106 1.18714 0.86542 0.86487 0.76957 1.90694 1.73680 1.33358 1.60897 1.21737 0.94445 0.94756 0.94714 1.60539 1.18414 1.39558 1.08446 1.20974 0.96307 0.91719 0.93545 1.20664 0.93865 0.92988 0.99052 1.21508 0.87613 1.01643 0.98421 1.21631 1.01416 0.92011 0.98087 1.21199 0.90548 0.98224 1.00425 1.21621 0.88856 1.01700 1.01168 1.28473 0.45969 0.90625 1.03353 1.93606 1.23134 1.25073 1.98542 1.93517 1.21221 1.42309 1.99558 1.19494 0.92380 0.95329 0.96218 1.20742 1.01013 1.00030 0.90687 1.17608 0.94232 0.98503 0.83837 1.91454 1.89382 1.79916 1.51522 1.20728 0.95092 1.01052 0.99346 1.20801 1.00673 1.02032 0.91808 1.17463 0.93066 0.96715 0.84316 1.91500 1.88709 1.79218 1.51166 0.89172 0.83732 0.87356 0.92087 0.81725 0.83108 0.82421 0.81599 0.84019 0.84989 0.84008 0.84571 0.84331 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -0.69 -21.76 16.20 -20.23 -0.33 -22.09 16 2 C 0.48 14.67 7.20 36.00 0.26 14.93 16 3 O -0.67 -23.07 17.79 -20.23 -0.36 -23.43 16 4 C 0.06 1.38 2.46 -70.02 -0.17 1.21 16 5 N -0.64 -13.55 4.31 -110.47 -0.48 -14.03 16 6 C 0.10 1.94 4.54 -4.98 -0.02 1.92 16 7 C -0.06 -0.96 5.42 -104.29 -0.57 -1.53 16 8 C -0.07 -0.81 9.66 -39.63 -0.38 -1.19 16 9 C -0.11 -0.87 10.04 -39.48 -0.40 -1.26 16 10 C -0.09 -0.64 10.03 -39.63 -0.40 -1.04 16 11 C -0.12 -1.31 9.75 -39.25 -0.38 -1.69 16 12 C 0.33 5.10 9.76 -38.72 -0.38 4.72 16 13 O -0.57 -12.08 13.35 -57.73 -0.77 -12.85 16 14 O -0.74 -16.04 17.25 -57.73 -1.00 -17.04 16 15 C -0.03 -0.74 4.97 -104.56 -0.52 -1.26 16 16 C -0.11 -2.20 9.30 -39.52 -0.37 -2.57 16 17 C 0.08 1.44 7.30 -39.42 -0.29 1.15 16 18 F -0.14 -2.56 17.27 2.25 0.04 -2.52 16 19 C -0.14 -2.36 10.02 -39.52 -0.40 -2.76 16 20 C -0.13 -2.36 10.02 -39.52 -0.40 -2.75 16 21 C 0.10 2.27 7.16 -39.42 -0.28 1.99 16 22 F -0.13 -2.96 16.57 2.25 0.04 -2.92 16 23 H 0.09 2.29 7.45 -51.93 -0.39 1.90 16 24 H 0.34 7.46 7.17 -39.29 -0.28 7.17 16 25 H 0.11 2.20 5.69 -51.93 -0.30 1.90 16 26 H 0.06 1.22 7.48 -51.93 -0.39 0.83 16 27 H 0.17 1.73 8.03 -52.49 -0.42 1.31 16 28 H 0.15 0.66 8.06 -52.49 -0.42 0.24 16 29 H 0.16 0.59 8.06 -52.48 -0.42 0.17 16 30 H 0.17 1.85 7.77 -52.49 -0.41 1.44 16 31 H 0.32 6.17 8.90 45.56 0.41 6.58 16 32 H 0.32 6.18 8.90 45.56 0.41 6.58 16 33 H 0.14 2.88 6.89 -52.49 -0.36 2.52 16 34 H 0.14 1.76 8.06 -52.49 -0.42 1.34 16 35 H 0.14 1.97 8.06 -52.48 -0.42 1.55 16 LS Contribution 320.89 15.07 4.84 4.84 Total: -1.00 -40.49 320.89 -6.13 -46.62 By element: Atomic # 1 Polarization: 36.96 SS G_CDS: -3.42 Total: 33.54 kcal Atomic # 6 Polarization: 14.56 SS G_CDS: -4.69 Total: 9.87 kcal Atomic # 7 Polarization: -13.55 SS G_CDS: -0.48 Total: -14.03 kcal Atomic # 8 Polarization: -72.95 SS G_CDS: -2.45 Total: -75.40 kcal Atomic # 9 Polarization: -5.51 SS G_CDS: 0.08 Total: -5.44 kcal Total LS contribution 4.84 Total: 4.84 kcal Total: -40.49 -6.13 -46.62 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. REAL300018286297.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 9.721 kcal (2) G-P(sol) polarization free energy of solvation -40.493 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -30.772 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.129 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.622 kcal (6) G-S(sol) free energy of system = (1) + (5) -36.901 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.36 seconds