Wall clock time and date at job start Mon Jan 13 2020 21:11:54 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 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 C 1.52999 * 109.47172 * 179.97438 * 18 16 2 20 19 C 1.53001 * 109.46762 * 179.97438 * 19 18 16 21 20 C 1.53007 * 109.47003 * 179.97438 * 20 19 18 22 21 C 1.50692 * 109.47222 * 180.02562 * 21 20 19 23 22 O 1.21923 * 120.00081 * 0.02562 * 22 21 20 24 23 O 1.21926 * 119.99918 * 179.97438 * 22 21 20 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 29 28 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 30 29 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 31 30 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 32 31 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 33 32 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 34 33 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 35 34 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 36 35 H 1.09000 * 109.47535 * 299.99991 * 19 18 16 37 36 H 1.08998 * 109.47172 * 60.00248 * 19 18 16 38 37 H 1.08995 * 109.47557 * 299.99708 * 20 19 18 39 38 H 1.09007 * 109.47215 * 60.00822 * 20 19 18 40 39 H 1.09000 * 109.46984 * 300.00591 * 21 20 19 41 40 H 1.08999 * 109.46611 * 60.00077 * 21 20 19 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 6 2.3798 -3.6352 0.0005 19 6 1.6148 -4.9602 0.0012 20 6 2.6090 -6.1231 0.0005 21 6 1.8556 -7.4282 0.0005 22 8 0.6364 -7.4282 0.0005 23 8 2.4653 -8.4841 -0.0004 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1499 1.1384 -0.5139 28 1 1.6084 2.0284 -0.5139 29 1 0.6226 2.8057 1.5663 30 1 1.0328 3.5163 3.8882 31 1 3.0886 2.8126 5.0461 32 1 4.3222 0.6837 1.5625 33 1 0.7585 -2.5299 0.8903 34 1 0.7592 -2.5302 -0.8897 35 1 3.0065 -3.5775 -0.8894 36 1 3.0064 -3.5774 0.8905 37 1 0.9884 -5.0177 0.8913 38 1 0.9879 -5.0182 -0.8887 39 1 3.2351 -6.0654 -0.8899 40 1 3.2363 -6.0653 0.8901 RHF calculation, no. of doubly occupied orbitals= 66 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 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 REAL300009700693.mol2 41 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 21:11:54 Heat of formation + Delta-G solvation = 220.896571 kcal Electronic energy + Delta-G solvation = -32430.096402 eV Core-core repulsion = 26833.458721 eV Total energy + Delta-G solvation = -5596.637681 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 342.127 amu Computer time = 44.47 seconds Orbital eigenvalues (eV) -43.17222 -42.99001 -42.91063 -42.78514 -42.53029 -41.13737 -39.90261 -37.08501 -36.27537 -34.56209 -33.15550 -32.09829 -32.03324 -30.05510 -28.18163 -26.69168 -24.43786 -23.60174 -22.41442 -20.63351 -19.46906 -17.96965 -17.46968 -17.27337 -16.73879 -16.52345 -16.35680 -15.59694 -15.01704 -14.56287 -14.35660 -14.21561 -13.92248 -13.86011 -13.84855 -13.61259 -13.51331 -13.26142 -13.15591 -13.05666 -13.02944 -12.99348 -12.93737 -12.89838 -12.71613 -12.67298 -12.60802 -12.51728 -12.43682 -12.32802 -11.81916 -11.78134 -11.19923 -10.89571 -10.76823 -10.62928 -10.47032 -10.34885 -10.26706 -10.10431 -9.87976 -9.74321 -9.32067 -7.49815 -7.39276 -6.89573 -4.05216 -3.54290 -2.58160 -0.31898 -0.17454 2.08492 2.33384 2.64699 3.15905 3.36127 3.64151 3.79841 3.83557 4.12309 4.33002 4.53071 4.59813 4.62933 4.82875 4.88531 4.97991 4.98698 5.07534 5.13192 5.17918 5.22372 5.31861 5.62076 5.65123 5.84532 5.98978 6.00740 6.30257 6.61484 6.64445 6.76305 6.84465 7.15413 7.26594 7.27464 7.83465 10.69622 11.08355 Molecular weight = 342.13amu Principal moments of inertia in cm(-1) A = 0.010995 B = 0.003080 C = 0.002607 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2545.970543 B = 9088.570732 C =10737.053387 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.074 3.926 2 N -0.624 5.624 3 C 0.153 3.847 4 C -0.052 4.052 5 C -0.091 4.091 6 C -0.065 4.065 7 C -0.107 4.107 8 C 0.369 3.631 9 F -0.134 7.134 10 F -0.186 7.186 11 F -0.136 7.136 12 F -0.175 7.175 13 F -0.167 7.167 14 C -0.092 4.092 15 C 0.515 3.485 16 O -0.527 6.527 17 C -0.136 4.136 18 C -0.108 4.108 19 C -0.092 4.092 20 C -0.184 4.184 21 C 0.489 3.511 22 O -0.702 6.702 23 O -0.708 6.708 24 H 0.064 0.936 25 H 0.081 0.919 26 H 0.071 0.929 27 H 0.107 0.893 28 H 0.109 0.891 29 H 0.165 0.835 30 H 0.177 0.823 31 H 0.180 0.820 32 H 0.185 0.815 33 H 0.095 0.905 34 H 0.096 0.904 35 H 0.064 0.936 36 H 0.064 0.936 37 H 0.059 0.941 38 H 0.059 0.941 39 H 0.056 0.944 40 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.256 37.219 2.374 37.994 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 -0.069 4.069 2 N -0.359 5.359 3 C 0.030 3.970 4 C -0.054 4.054 5 C -0.109 4.109 6 C -0.083 4.083 7 C -0.125 4.125 8 C 0.363 3.637 9 F -0.134 7.134 10 F -0.184 7.184 11 F -0.134 7.134 12 F -0.172 7.172 13 F -0.165 7.165 14 C -0.110 4.110 15 C 0.305 3.695 16 O -0.402 6.402 17 C -0.176 4.176 18 C -0.146 4.146 19 C -0.129 4.129 20 C -0.224 4.224 21 C 0.325 3.675 22 O -0.618 6.618 23 O -0.625 6.625 24 H 0.082 0.918 25 H 0.100 0.900 26 H 0.089 0.911 27 H 0.125 0.875 28 H 0.127 0.873 29 H 0.182 0.818 30 H 0.194 0.806 31 H 0.197 0.803 32 H 0.202 0.798 33 H 0.113 0.887 34 H 0.114 0.886 35 H 0.083 0.917 36 H 0.082 0.918 37 H 0.078 0.922 38 H 0.078 0.922 39 H 0.075 0.925 40 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges -6.834 36.837 2.334 37.538 hybrid contribution 1.433 -0.025 0.843 1.663 sum -5.400 36.812 3.177 37.341 Atomic orbital electron populations 1.21929 0.78504 1.03791 1.02649 1.48058 1.07402 1.04966 1.75443 1.20443 1.00549 0.86769 0.89220 1.20598 0.89682 0.96899 0.98199 1.21727 0.99464 0.95222 0.94524 1.21400 0.93073 0.99540 0.94240 1.21844 0.89550 0.96316 1.04802 1.26745 0.55058 0.99158 0.82768 1.99999 1.98704 1.83275 1.31410 1.99919 1.92754 1.56636 1.69109 1.99926 1.98746 1.66353 1.48395 1.99921 1.79638 1.92489 1.45202 1.99921 1.94397 1.97840 1.24328 1.21875 0.98849 1.00453 0.89847 1.21281 0.88296 0.85511 0.74419 1.90715 1.14121 1.87184 1.48152 1.21808 1.00046 0.91305 1.04444 1.21528 0.97121 0.92993 1.02912 1.21218 0.97797 0.91677 1.02256 1.22569 0.99471 0.99682 1.00695 1.18331 0.86401 0.86563 0.76213 1.90575 1.18102 1.90760 1.62404 1.90611 1.74212 1.34949 1.62726 0.91764 0.89995 0.91059 0.87502 0.87330 0.81802 0.80562 0.80331 0.79841 0.88660 0.88568 0.91720 0.91765 0.92246 0.92229 0.92547 0.92517 Number of geometries 1 Number of calculations of the screened coulomb radii 12 The total number of SCF iterations 802. 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 0.19 10.24 59.85 0.61 0.81 16 2 N -0.62 -3.70 2.86 -182.95 -0.52 -4.22 16 3 C 0.15 0.56 5.53 -5.20 -0.03 0.53 16 4 C -0.05 -0.20 5.46 -104.62 -0.57 -0.77 16 5 C -0.09 -0.03 9.70 -39.58 -0.38 -0.41 16 6 C -0.07 -0.03 10.05 -39.59 -0.40 -0.43 16 7 C -0.11 -0.49 8.62 -39.59 -0.34 -0.83 16 8 C 0.37 3.32 4.82 -39.58 -0.19 3.13 16 9 F -0.13 -2.68 16.66 2.25 0.04 -2.65 16 10 F -0.19 -2.83 15.31 2.25 0.03 -2.80 16 11 F -0.14 -2.44 15.31 2.25 0.03 -2.40 16 12 F -0.17 -2.78 15.32 2.25 0.03 -2.75 16 13 F -0.17 -2.75 15.31 2.25 0.03 -2.72 16 14 C -0.09 -0.72 8.28 -39.58 -0.33 -1.04 16 15 C 0.52 5.58 7.67 -10.99 -0.08 5.49 16 16 O -0.53 -7.72 15.10 5.55 0.08 -7.63 16 17 C -0.14 -1.58 4.25 -27.88 -0.12 -1.70 16 18 C -0.11 -1.79 4.50 -26.73 -0.12 -1.91 16 19 C -0.09 -1.96 4.50 -26.73 -0.12 -2.08 16 20 C -0.18 -4.90 5.78 -27.88 -0.16 -5.06 16 21 C 0.49 16.86 8.05 36.00 0.29 17.15 16 22 O -0.70 -25.50 16.88 -20.23 -0.34 -25.84 16 23 O -0.71 -27.02 18.00 -20.23 -0.36 -27.38 16 24 H 0.06 0.13 8.14 -51.93 -0.42 -0.29 16 25 H 0.08 0.27 6.44 -51.93 -0.33 -0.06 16 26 H 0.07 -0.02 8.06 -51.93 -0.42 -0.44 16 27 H 0.11 0.58 7.37 -51.93 -0.38 0.20 16 28 H 0.11 -0.02 8.02 -51.93 -0.42 -0.43 16 29 H 0.16 -0.53 8.05 -52.49 -0.42 -0.96 16 30 H 0.18 -0.57 8.06 -52.48 -0.42 -0.99 16 31 H 0.18 0.73 7.40 -52.48 -0.39 0.34 16 32 H 0.18 1.91 6.93 -52.48 -0.36 1.54 16 33 H 0.10 0.96 7.40 -51.93 -0.38 0.58 16 34 H 0.10 0.95 8.11 -51.93 -0.42 0.53 16 35 H 0.06 1.11 8.10 -51.93 -0.42 0.69 16 36 H 0.06 1.14 8.10 -51.93 -0.42 0.72 16 37 H 0.06 1.30 8.10 -51.93 -0.42 0.88 16 38 H 0.06 1.29 8.10 -51.93 -0.42 0.86 16 39 H 0.06 1.42 8.14 -51.93 -0.42 0.99 16 40 H 0.06 1.44 8.14 -51.93 -0.42 1.02 16 LS Contribution 360.86 15.07 5.44 5.44 Total: -1.00 -50.52 360.86 -4.38 -54.90 By element: Atomic # 1 Polarization: 12.07 SS G_CDS: -6.91 Total: 5.16 kcal Atomic # 6 Polarization: 14.83 SS G_CDS: -1.94 Total: 12.89 kcal Atomic # 7 Polarization: -3.70 SS G_CDS: -0.52 Total: -4.22 kcal Atomic # 8 Polarization: -60.23 SS G_CDS: -0.62 Total: -60.85 kcal Atomic # 9 Polarization: -13.49 SS G_CDS: 0.18 Total: -13.31 kcal Total LS contribution 5.44 Total: 5.44 kcal Total: -50.52 -4.38 -54.90 kcal The number of atoms in the molecule is 40 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. REAL300009700693.mol2 41 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 275.794 kcal (2) G-P(sol) polarization free energy of solvation -50.517 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 225.276 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.380 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.897 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.897 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 44.47 seconds