Wall clock time and date at job start Mon Jan 13 2020 18:34:40 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 1.46498 * 1 3 3 C 1.46500 * 119.99972 * 2 1 4 4 C 1.50699 * 109.47261 * 89.99927 * 3 2 1 5 5 C 1.38211 * 119.99892 * 270.27281 * 4 3 2 6 6 C 1.38262 * 120.00180 * 179.97438 * 5 4 3 7 7 C 1.38216 * 119.99530 * 359.97438 * 6 5 4 8 8 C 1.38252 * 120.00109 * 359.97438 * 7 6 5 9 Xx 1.81002 * 119.99708 * 179.97438 * 8 7 6 10 9 F 7.25618 * 136.05779 * 81.64623 * 2 1 3 11 10 F 1.61002 * 90.00312 * 315.00140 * 9 8 7 12 11 F 1.61000 * 89.99988 * 135.00323 * 9 8 7 13 12 F 1.60995 * 90.00159 * 44.99993 * 9 8 7 14 13 F 1.61000 * 90.00142 * 225.00042 * 9 8 7 15 14 C 1.38210 * 120.00232 * 359.82068 * 8 7 6 16 15 C 1.34773 * 119.99913 * 179.97438 * 2 1 3 17 16 O 1.21523 * 119.99928 * 185.83792 * 16 2 1 18 17 C 1.48102 * 120.00068 * 5.83554 * 16 2 1 19 18 C 1.39539 * 119.98347 * 35.18187 * 18 16 2 20 19 C 1.37820 * 120.01304 * 180.02562 * 19 18 16 21 20 C 1.39664 * 119.98701 * 359.97438 * 20 19 18 22 21 C 1.47786 * 120.01534 * 180.02562 * 21 20 19 23 22 O 1.22261 * 119.99812 * 0.02562 * 22 21 20 24 23 O 1.22261 * 119.99909 * 180.02562 * 22 21 20 25 24 C 1.39661 * 119.97012 * 0.02562 * 21 20 19 26 25 C 1.37827 * 119.98288 * 359.71784 * 25 21 20 27 26 H 1.08998 * 109.47437 * 85.21260 * 1 2 3 28 27 H 1.08997 * 109.47221 * 205.21245 * 1 2 3 29 28 H 1.08998 * 109.47147 * 325.21519 * 1 2 3 30 29 H 1.09001 * 109.46979 * 209.99684 * 3 2 1 31 30 H 1.08995 * 109.47160 * 329.99884 * 3 2 1 32 31 H 1.08000 * 120.00087 * 359.97438 * 5 4 3 33 32 H 1.08000 * 119.99825 * 179.97438 * 6 5 4 34 33 H 1.08008 * 119.99712 * 179.97438 * 7 6 5 35 34 H 1.07999 * 120.00061 * 180.02562 * 15 8 7 36 35 H 1.07998 * 119.98951 * 359.97348 * 19 18 16 37 36 H 1.08002 * 120.00782 * 179.97438 * 20 19 18 38 37 H 1.07998 * 120.01039 * 179.97438 * 25 21 20 39 38 H 1.08004 * 119.99205 * 179.97438 * 26 25 21 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 2.4486 1.7038 1.4208 5 6 1.5245 2.4971 2.0742 6 6 1.7547 2.8959 3.3779 7 6 2.9086 2.5007 4.0279 8 6 3.8325 1.7062 3.3746 9 9 6.6897 0.7316 4.9819 10 9 5.5470 2.6887 4.7760 11 9 5.1411 -0.3100 3.6754 12 9 4.4819 0.8253 5.5357 13 9 6.2062 1.5534 2.9156 14 6 3.6004 1.3041 2.0728 15 6 2.1388 -1.1672 0.0005 16 8 3.3493 -1.1699 0.1076 17 6 1.4041 -2.4465 -0.1293 18 6 0.2661 -2.5186 -0.9337 19 6 -0.4184 -3.7087 -1.0545 20 6 0.0274 -4.8428 -0.3721 21 6 -0.7058 -6.1194 -0.5017 22 8 -1.7026 -6.1829 -1.2068 23 8 -0.3156 -7.1119 0.0962 24 6 1.1664 -4.7699 0.4328 25 6 1.8531 -3.5805 0.5486 26 1 -0.3634 0.0858 -1.0240 27 1 -0.3633 -0.9297 0.4377 28 1 -0.3633 0.8440 0.5863 29 1 3.1499 1.1384 -0.5138 30 1 1.6084 2.0283 -0.5138 31 1 0.6226 2.8056 1.5664 32 1 1.0327 3.5161 3.8883 33 1 3.0886 2.8125 5.0462 34 1 4.3219 0.6832 1.5627 35 1 -0.0787 -1.6414 -1.4610 36 1 -1.2994 -3.7643 -1.6768 37 1 1.5115 -5.6464 0.9611 38 1 2.7337 -3.5239 1.1713 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 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 REAL300005947734.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 18:34:40 Heat of formation + Delta-G solvation = 275.423656 kcal Electronic energy + Delta-G solvation = -34503.455281 eV Core-core repulsion = 28707.352748 eV Total energy + Delta-G solvation = -5796.102533 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 362.095 amu Computer time = 40.52 seconds Orbital eigenvalues (eV) -43.10869 -42.94261 -42.86900 -42.75632 -42.51963 -41.11867 -40.05609 -38.31177 -36.47026 -36.14946 -33.22331 -32.50162 -32.04349 -30.57433 -30.39119 -28.03840 -26.68971 -23.93467 -23.44344 -22.36214 -21.89431 -19.86480 -18.72668 -17.91545 -17.44503 -16.75366 -16.48757 -16.27533 -15.42390 -15.31917 -14.76722 -14.40090 -14.36286 -14.20255 -14.04300 -13.85301 -13.79099 -13.46480 -13.40561 -13.26384 -13.22760 -13.12965 -13.08338 -12.96323 -12.83443 -12.74446 -12.68164 -12.64690 -12.53443 -12.50532 -12.38264 -12.29342 -12.24360 -11.89610 -11.63584 -11.09271 -10.61344 -10.49614 -10.43921 -10.39661 -10.09010 -9.89178 -9.22261 -8.48863 -8.25052 -7.84876 -7.70644 -7.48069 -4.01880 -3.52399 -2.55531 -0.26382 -0.10929 1.18966 1.88675 2.15242 2.68754 2.79584 3.20516 3.41052 3.71268 3.86076 3.90967 4.12807 4.19822 4.42573 4.67090 4.69442 4.70127 4.90355 4.96315 5.05015 5.09462 5.20964 5.28376 5.37720 5.39369 5.43393 5.83641 5.87605 5.90272 5.99399 6.08342 6.37580 6.49488 6.68911 6.85776 7.03557 7.28050 7.44992 7.92515 10.27857 10.68576 Molecular weight = 362.10amu Principal moments of inertia in cm(-1) A = 0.013392 B = 0.002785 C = 0.002515 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2090.324295 B =10053.167115 C =11132.260578 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.069 3.931 2 N -0.617 5.617 3 C 0.157 3.843 4 C -0.052 4.052 5 C -0.090 4.090 6 C -0.067 4.067 7 C -0.109 4.109 8 C 0.375 3.625 9 F -0.136 7.136 10 F -0.185 7.185 11 F -0.141 7.141 12 F -0.180 7.180 13 F -0.169 7.169 14 C -0.092 4.092 15 C 0.570 3.430 16 O -0.529 6.529 17 C -0.155 4.155 18 C -0.109 4.109 19 C -0.096 4.096 20 C -0.102 4.102 21 C 0.516 3.484 22 O -0.682 6.682 23 O -0.680 6.680 24 C -0.094 4.094 25 C -0.078 4.078 26 H 0.066 0.934 27 H 0.091 0.909 28 H 0.067 0.933 29 H 0.107 0.893 30 H 0.110 0.890 31 H 0.165 0.835 32 H 0.178 0.822 33 H 0.183 0.817 34 H 0.190 0.810 35 H 0.126 0.874 36 H 0.134 0.866 37 H 0.134 0.866 38 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.035 30.426 3.564 30.652 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 -0.073 4.073 2 N -0.351 5.351 3 C 0.034 3.966 4 C -0.054 4.054 5 C -0.108 4.108 6 C -0.084 4.084 7 C -0.127 4.127 8 C 0.369 3.631 9 F -0.136 7.136 10 F -0.184 7.184 11 F -0.139 7.139 12 F -0.178 7.178 13 F -0.167 7.167 14 C -0.110 4.110 15 C 0.361 3.639 16 O -0.405 6.405 17 C -0.158 4.158 18 C -0.127 4.127 19 C -0.114 4.114 20 C -0.105 4.105 21 C 0.351 3.649 22 O -0.598 6.598 23 O -0.596 6.596 24 C -0.112 4.112 25 C -0.096 4.096 26 H 0.084 0.916 27 H 0.109 0.891 28 H 0.086 0.914 29 H 0.125 0.875 30 H 0.129 0.871 31 H 0.183 0.817 32 H 0.195 0.805 33 H 0.200 0.800 34 H 0.207 0.793 35 H 0.144 0.856 36 H 0.151 0.849 37 H 0.152 0.848 38 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 1.442 30.046 3.540 30.288 hybrid contribution 1.417 -0.131 0.848 1.656 sum 2.859 29.915 4.388 30.370 Atomic orbital electron populations 1.22245 0.78441 1.04316 1.02305 1.47806 1.07465 1.04650 1.75137 1.20459 1.00383 0.86542 0.89255 1.20627 0.89657 0.96848 0.98295 1.21760 0.99458 0.95071 0.94552 1.21416 0.93034 0.99696 0.94256 1.21942 0.89411 0.96297 1.05042 1.26754 0.54389 0.99286 0.82639 2.00000 1.84279 1.39588 1.89732 1.99918 1.96905 1.25729 1.95834 1.99925 1.76213 1.37878 1.99882 1.99921 1.61188 1.75186 1.81493 1.99920 1.87678 1.61903 1.67221 1.22013 0.98978 1.00265 0.89772 1.18777 0.86935 0.83559 0.74662 1.90758 1.13901 1.87081 1.48783 1.19553 0.98513 0.93019 1.04713 1.21384 0.94218 0.98461 0.98624 1.21433 0.99807 0.91381 0.98764 1.23156 0.94938 0.99941 0.92435 1.16776 0.82986 0.84183 0.80917 1.90722 1.32036 1.88011 1.49049 1.90736 1.74497 1.38356 1.55980 1.21492 0.94633 0.97156 0.97905 1.21105 0.98710 0.91563 0.98262 0.91585 0.89055 0.91410 0.87462 0.87148 0.81722 0.80483 0.80024 0.79322 0.85621 0.84855 0.84776 0.85815 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 672. 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 0.39 8.84 59.85 0.53 0.92 16 2 N -0.62 -4.97 2.86 -183.99 -0.53 -5.49 16 3 C 0.16 0.74 5.51 -5.19 -0.03 0.71 16 4 C -0.05 -0.24 5.46 -104.63 -0.57 -0.82 16 5 C -0.09 -0.11 9.70 -39.58 -0.38 -0.50 16 6 C -0.07 -0.08 10.05 -39.58 -0.40 -0.48 16 7 C -0.11 -0.56 8.62 -39.58 -0.34 -0.90 16 8 C 0.38 3.55 4.82 -39.59 -0.19 3.36 16 9 F -0.14 -2.72 16.66 2.25 0.04 -2.68 16 10 F -0.19 -2.85 15.31 2.25 0.03 -2.82 16 11 F -0.14 -2.53 15.31 2.25 0.03 -2.50 16 12 F -0.18 -2.91 15.32 2.25 0.03 -2.88 16 13 F -0.17 -2.80 15.31 2.25 0.03 -2.77 16 14 C -0.09 -0.77 8.11 -39.58 -0.32 -1.09 16 15 C 0.57 7.59 7.36 -12.21 -0.09 7.50 16 16 O -0.53 -8.46 15.60 5.35 0.08 -8.38 16 17 C -0.15 -2.46 5.17 -104.88 -0.54 -3.00 16 18 C -0.11 -1.65 7.59 -39.25 -0.30 -1.95 16 19 C -0.10 -1.92 9.58 -39.20 -0.38 -2.30 16 20 C -0.10 -2.53 5.88 -104.93 -0.62 -3.15 16 21 C 0.52 16.48 8.01 34.63 0.28 16.76 16 22 O -0.68 -23.31 17.23 -20.51 -0.35 -23.66 16 23 O -0.68 -23.64 17.23 -20.51 -0.35 -23.99 16 24 C -0.09 -2.05 9.58 -39.20 -0.38 -2.43 16 25 C -0.08 -1.42 9.59 -39.25 -0.38 -1.80 16 26 H 0.07 0.29 7.04 -51.93 -0.37 -0.07 16 27 H 0.09 0.75 5.76 -51.93 -0.30 0.45 16 28 H 0.07 0.15 8.11 -51.93 -0.42 -0.27 16 29 H 0.11 0.64 7.45 -51.93 -0.39 0.25 16 30 H 0.11 0.08 8.02 -51.93 -0.42 -0.34 16 31 H 0.17 -0.36 8.06 -52.49 -0.42 -0.78 16 32 H 0.18 -0.44 8.06 -52.49 -0.42 -0.86 16 33 H 0.18 0.81 7.40 -52.48 -0.39 0.42 16 34 H 0.19 2.04 6.70 -52.49 -0.35 1.69 16 35 H 0.13 1.38 5.51 -52.49 -0.29 1.09 16 36 H 0.13 2.68 7.63 -52.49 -0.40 2.28 16 37 H 0.13 3.02 7.63 -52.49 -0.40 2.62 16 38 H 0.12 2.13 7.99 -52.48 -0.42 1.71 16 LS Contribution 350.07 15.07 5.28 5.28 Total: -1.00 -46.09 350.07 -4.79 -50.87 By element: Atomic # 1 Polarization: 13.17 SS G_CDS: -4.99 Total: 8.18 kcal Atomic # 6 Polarization: 14.94 SS G_CDS: -4.10 Total: 10.84 kcal Atomic # 7 Polarization: -4.97 SS G_CDS: -0.53 Total: -5.49 kcal Atomic # 8 Polarization: -55.41 SS G_CDS: -0.62 Total: -56.03 kcal Atomic # 9 Polarization: -13.82 SS G_CDS: 0.18 Total: -13.64 kcal Total LS contribution 5.28 Total: 5.28 kcal Total: -46.09 -4.79 -50.87 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. REAL300005947734.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 326.298 kcal (2) G-P(sol) polarization free energy of solvation -46.089 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 280.209 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.785 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.874 kcal (6) G-S(sol) free energy of system = (1) + (5) 275.424 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.52 seconds