Wall clock time and date at job start Tue Jan 14 2020 13:40:06 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 1.21918 * 1 3 3 O 1.21931 * 119.99850 * 2 1 4 4 C 1.50699 * 120.00434 * 179.72453 * 2 1 3 5 5 H 1.08999 * 109.49497 * 300.00010 * 4 2 1 6 6 C 1.53040 * 109.49749 * 179.97438 * 4 2 1 7 7 C 1.53041 * 109.53703 * 178.68182 * 6 4 2 8 8 C 1.53191 * 109.31263 * 61.36251 * 7 6 4 9 9 N 1.46924 * 108.77778 * 305.36623 * 8 7 6 10 10 C 1.34781 * 120.63369 * 233.61195 * 9 8 7 11 11 O 1.21587 * 120.00269 * 174.76115 * 10 9 8 12 12 N 1.34781 * 119.99632 * 354.75762 * 10 9 8 13 13 C 1.39943 * 119.99955 * 185.30003 * 12 10 9 14 14 C 1.38848 * 120.06536 * 33.37074 * 13 12 10 15 15 C 1.38138 * 119.92539 * 179.97438 * 14 13 12 16 16 C 1.38257 * 120.06875 * 0.02562 * 15 14 13 17 17 C 1.38302 * 120.14416 * 0.02562 * 16 15 14 18 Xx 1.81002 * 119.96488 * 179.97438 * 17 16 15 19 18 F 9.76782 * 114.98322 * 183.07189 * 7 1 2 20 19 F 1.61001 * 89.99832 * 314.99854 * 18 17 16 21 20 F 1.61000 * 89.99860 * 135.00251 * 18 17 16 22 21 F 1.60991 * 90.00111 * 45.00216 * 18 17 16 23 22 F 1.61007 * 89.99781 * 225.00015 * 18 17 16 24 23 C 1.38094 * 120.06686 * 359.70063 * 17 16 15 25 24 C 1.46934 * 118.76549 * 53.58722 * 9 8 7 26 25 H 1.08999 * 109.46182 * 298.69622 * 6 4 2 27 26 H 1.08996 * 109.46069 * 58.66388 * 6 4 2 28 27 H 1.09004 * 109.49838 * 181.31483 * 7 6 4 29 28 H 1.09005 * 109.49717 * 301.41544 * 7 6 4 30 29 H 1.09003 * 109.58602 * 65.15469 * 8 7 6 31 30 H 1.08998 * 109.58859 * 185.57833 * 8 7 6 32 31 H 0.96999 * 119.99666 * 5.30041 * 12 10 9 33 32 H 1.07997 * 120.03643 * 359.95589 * 14 13 12 34 33 H 1.07995 * 119.96310 * 180.02562 * 15 14 13 35 34 H 1.08007 * 119.92744 * 179.97438 * 16 15 14 36 35 H 1.07998 * 120.03556 * 180.02562 * 24 17 16 37 36 H 1.08996 * 109.58853 * 186.60860 * 25 9 8 38 37 H 1.08996 * 109.58999 * 66.17618 * 25 9 8 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 1.0560 0.0000 4 6 1.9728 -1.3050 0.0063 5 1 1.7098 -1.8727 0.8989 6 6 3.4775 -1.0260 0.0043 7 6 4.2437 -2.3502 0.0438 8 6 3.9023 -3.1705 -1.2041 9 7 2.4431 -3.3199 -1.2874 10 6 1.8832 -4.5404 -1.4029 11 8 0.6735 -4.6595 -1.3751 12 7 2.6643 -5.6290 -1.5495 13 6 2.0835 -6.8810 -1.7805 14 6 0.9102 -6.9784 -2.5166 15 6 0.3396 -8.2158 -2.7434 16 6 0.9353 -9.3565 -2.2377 17 6 2.1034 -9.2627 -1.5032 18 9 3.5686 -12.0902 -0.2491 19 9 1.4405 -11.2848 -0.3457 20 9 4.3169 -10.2332 -1.3402 21 9 2.6596 -11.4966 -2.2571 22 9 3.0980 -10.0213 0.5713 23 6 2.6818 -8.0291 -1.2779 24 6 1.6051 -2.1138 -1.2417 25 1 3.7442 -0.4791 -0.9001 26 1 3.7374 -0.4298 0.8790 27 1 5.3150 -2.1502 0.0660 28 1 3.9588 -2.9088 0.9355 29 1 4.2681 -2.6544 -2.0919 30 1 4.3669 -4.1539 -1.1333 31 1 3.6291 -5.5445 -1.4948 32 1 0.4441 -6.0877 -2.9112 33 1 -0.5727 -8.2923 -3.3162 34 1 0.4870 -10.3228 -2.4161 35 1 3.5942 -7.9565 -0.7046 36 1 0.5545 -2.4003 -1.1960 37 1 1.7832 -1.5111 -2.1323 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 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 REAL300013493712.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:40:06 Heat of formation + Delta-G solvation = 253.209628 kcal Electronic energy + Delta-G solvation = -32262.552218 eV Core-core repulsion = 26629.201303 eV Total energy + Delta-G solvation = -5633.350914 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 34.89 seconds Orbital eigenvalues (eV) -43.13535 -43.01615 -42.88360 -42.80776 -42.55310 -41.55794 -39.92058 -38.08143 -36.43324 -35.54812 -32.84229 -32.21860 -31.98164 -30.93919 -30.08176 -25.50931 -23.97304 -23.71114 -22.90113 -21.21994 -19.91846 -18.79544 -18.03800 -17.49951 -17.17066 -16.46310 -15.55597 -15.48417 -14.96264 -14.73604 -14.39991 -14.32884 -14.09937 -14.07478 -13.90624 -13.70814 -13.52475 -13.27090 -13.17682 -13.14560 -12.93147 -12.91939 -12.89781 -12.77605 -12.57358 -12.54523 -12.44501 -12.36867 -12.32656 -12.22434 -11.38109 -11.16097 -11.05764 -10.87558 -10.66265 -10.52246 -10.39352 -10.22990 -10.09232 -9.95814 -9.24273 -8.61517 -7.72325 -7.61269 -7.13575 -4.06142 -3.57137 -2.56383 -0.08184 0.01486 1.96925 2.34800 2.86860 3.28751 3.40792 3.68780 3.85385 4.15504 4.18226 4.58652 4.66916 4.93532 4.96663 5.06779 5.18703 5.21147 5.22347 5.39742 5.43541 5.64279 5.75037 5.84487 5.90516 6.03879 6.11416 6.18914 6.27320 6.45614 6.58183 6.85447 6.94617 7.03072 7.46537 8.09337 10.44967 10.82931 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.021819 B = 0.002691 C = 0.002550 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1282.954969 B =10400.857454 C =10977.912226 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.694 6.694 2 C 0.499 3.501 3 O -0.691 6.691 4 C -0.169 4.169 5 H 0.067 0.933 6 C -0.093 4.093 7 C -0.138 4.138 8 C 0.108 3.892 9 N -0.609 5.609 10 C 0.704 3.296 11 O -0.562 6.562 12 N -0.682 5.682 13 C 0.240 3.760 14 C -0.105 4.105 15 C -0.039 4.039 16 C -0.133 4.133 17 C 0.397 3.603 18 F -0.140 7.140 19 F -0.161 7.161 20 F -0.180 7.180 21 F -0.173 7.173 22 F -0.162 7.162 23 C -0.161 4.161 24 C 0.150 3.850 25 H 0.064 0.936 26 H 0.067 0.933 27 H 0.073 0.927 28 H 0.063 0.937 29 H 0.077 0.923 30 H 0.068 0.932 31 H 0.415 0.585 32 H 0.179 0.821 33 H 0.185 0.815 34 H 0.182 0.818 35 H 0.184 0.816 36 H 0.101 0.899 37 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.391 -18.641 -9.175 21.464 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 -0.610 6.610 2 C 0.333 3.667 3 O -0.607 6.607 4 C -0.191 4.191 5 H 0.085 0.915 6 C -0.130 4.130 7 C -0.176 4.176 8 C -0.015 4.015 9 N -0.344 5.344 10 C 0.406 3.594 11 O -0.438 6.438 12 N -0.331 5.331 13 C 0.141 3.859 14 C -0.125 4.125 15 C -0.057 4.057 16 C -0.151 4.151 17 C 0.390 3.610 18 F -0.140 7.140 19 F -0.160 7.160 20 F -0.179 7.179 21 F -0.171 7.171 22 F -0.161 7.161 23 C -0.182 4.182 24 C 0.029 3.971 25 H 0.082 0.918 26 H 0.086 0.914 27 H 0.092 0.908 28 H 0.082 0.918 29 H 0.095 0.905 30 H 0.086 0.914 31 H 0.256 0.744 32 H 0.196 0.804 33 H 0.202 0.798 34 H 0.200 0.800 35 H 0.201 0.799 36 H 0.119 0.881 37 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges 4.323 -18.123 -9.157 20.761 hybrid contribution 1.629 -1.541 0.833 2.393 sum 5.952 -19.665 -8.324 22.168 Atomic orbital electron populations 1.90658 1.17889 1.90301 1.62167 1.18017 0.86148 0.85842 0.76679 1.90634 1.73935 1.33992 1.62154 1.22743 0.96740 1.02504 0.97086 0.91465 1.21230 0.94348 0.94313 1.03143 1.22026 1.00556 0.98127 0.96867 1.21769 0.79786 0.99818 1.00137 1.47687 1.07644 1.04858 1.74182 1.15772 0.85085 0.80189 0.78323 1.90976 1.11622 1.84208 1.56973 1.43064 1.11057 1.03940 1.75082 1.16902 0.93604 0.82265 0.93171 1.21990 0.94507 1.00394 0.95589 1.21313 0.99422 0.87085 0.97840 1.21908 0.92910 1.03387 0.96942 1.26251 0.85408 0.52371 0.96950 1.99999 1.69368 1.95429 1.49172 1.99922 1.46718 1.96116 1.73199 1.99921 1.65686 1.96049 1.56207 1.99921 1.95529 1.96348 1.25310 1.99920 1.86563 1.82590 1.46982 1.21289 1.07109 0.85041 1.04759 1.21552 0.95447 0.81762 0.98370 0.91755 0.91426 0.90847 0.91841 0.90453 0.91420 0.74420 0.80374 0.79820 0.80045 0.79872 0.88108 0.91398 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 714. 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 -23.84 17.88 -20.22 -0.36 -24.20 16 2 C 0.50 15.32 7.39 36.01 0.27 15.59 16 3 O -0.69 -23.12 16.88 -20.24 -0.34 -23.46 16 4 C -0.17 -3.81 2.75 -91.65 -0.25 -4.06 16 5 H 0.07 1.53 8.14 -51.93 -0.42 1.11 16 6 C -0.09 -1.71 4.46 -26.69 -0.12 -1.83 16 7 C -0.14 -1.71 6.08 -26.61 -0.16 -1.87 16 8 C 0.11 1.10 6.39 -3.71 -0.02 1.08 16 9 N -0.61 -8.42 2.97 -178.49 -0.53 -8.95 16 10 C 0.70 9.02 8.04 -86.91 -0.70 8.32 16 11 O -0.56 -8.97 13.45 5.29 0.07 -8.90 16 12 N -0.68 -5.54 5.25 -14.22 -0.07 -5.62 16 13 C 0.24 1.75 6.28 -83.69 -0.53 1.22 16 14 C -0.10 -0.66 8.66 -39.39 -0.34 -1.00 16 15 C -0.04 -0.14 10.04 -39.61 -0.40 -0.54 16 16 C -0.13 -0.76 8.62 -39.55 -0.34 -1.10 16 17 C 0.40 3.54 4.82 -39.61 -0.19 3.35 16 18 F -0.14 -2.58 16.69 2.25 0.04 -2.55 16 19 F -0.16 -2.40 15.31 2.25 0.03 -2.36 16 20 F -0.18 -2.69 15.30 2.25 0.03 -2.65 16 21 F -0.17 -2.50 15.32 2.25 0.03 -2.46 16 22 F -0.16 -2.52 15.31 2.25 0.03 -2.48 16 23 C -0.16 -1.19 8.53 -39.40 -0.34 -1.53 16 24 C 0.15 2.85 5.62 -3.71 -0.02 2.83 16 25 H 0.06 1.22 8.13 -51.93 -0.42 0.80 16 26 H 0.07 1.35 8.06 -51.93 -0.42 0.93 16 27 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 28 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 29 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 30 H 0.07 0.42 5.64 -51.93 -0.29 0.13 16 31 H 0.42 2.21 6.30 -40.82 -0.26 1.96 16 32 H 0.18 1.32 6.42 -52.49 -0.34 0.98 16 33 H 0.18 0.04 8.06 -52.49 -0.42 -0.38 16 34 H 0.18 0.83 7.39 -52.48 -0.39 0.44 16 35 H 0.18 1.23 7.39 -52.49 -0.39 0.85 16 36 H 0.10 2.16 6.99 -51.93 -0.36 1.80 16 37 H 0.07 1.28 8.14 -51.93 -0.42 0.86 16 LS Contribution 327.13 15.07 4.93 4.93 Total: -1.00 -43.13 327.13 -4.68 -47.81 By element: Atomic # 1 Polarization: 15.85 SS G_CDS: -5.40 Total: 10.44 kcal Atomic # 6 Polarization: 23.60 SS G_CDS: -3.14 Total: 20.46 kcal Atomic # 7 Polarization: -13.96 SS G_CDS: -0.61 Total: -14.56 kcal Atomic # 8 Polarization: -55.94 SS G_CDS: -0.63 Total: -56.57 kcal Atomic # 9 Polarization: -12.68 SS G_CDS: 0.18 Total: -12.51 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -43.13 -4.68 -47.81 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. REAL300013493712.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 301.019 kcal (2) G-P(sol) polarization free energy of solvation -43.131 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 257.888 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.678 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.809 kcal (6) G-S(sol) free energy of system = (1) + (5) 253.210 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.89 seconds