Wall clock time and date at job start Mon Jan 13 2020 19:28:58 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 C 1.50698 * 1 3 3 C 1.36539 * 126.49700 * 2 1 4 4 C 1.47454 * 125.67038 * 359.96990 * 3 2 1 5 5 O 1.21594 * 120.00456 * 352.65435 * 4 3 2 6 6 N 1.34782 * 119.99739 * 172.65907 * 4 3 2 7 7 C 1.46493 * 120.00188 * 3.50062 * 6 4 3 8 8 C 1.46497 * 119.99824 * 183.50259 * 6 4 3 9 9 C 1.50706 * 109.47167 * 89.99785 * 8 6 4 10 10 C 1.38204 * 120.00133 * 270.27195 * 9 8 6 11 11 C 1.38258 * 120.00435 * 179.97438 * 10 9 8 12 12 C 1.38218 * 119.99519 * 359.97438 * 11 10 9 13 13 C 1.38252 * 119.99937 * 359.97160 * 12 11 10 14 Xx 1.81003 * 120.00005 * 179.97438 * 13 12 11 15 14 F 9.02793 * 126.89512 * 231.82168 * 3 1 2 16 15 F 1.61002 * 89.99980 * 315.00474 * 14 13 12 17 16 F 1.60997 * 90.00241 * 135.00253 * 14 13 12 18 17 F 1.60999 * 89.99906 * 45.00157 * 14 13 12 19 18 F 1.60993 * 90.00315 * 225.00327 * 14 13 12 20 19 C 1.38212 * 120.00287 * 359.82191 * 13 12 11 21 20 O 1.34421 * 108.65400 * 179.97438 * 3 2 1 22 21 C 1.34641 * 109.44053 * 359.97438 * 21 3 2 23 22 C 1.46902 * 125.91625 * 179.97438 * 22 21 3 24 23 O 1.22389 * 119.99432 * 179.97438 * 23 22 21 25 24 O 1.22380 * 120.00121 * 359.97438 * 23 22 21 26 25 C 1.37736 * 108.16216 * 359.77188 * 22 21 3 27 26 H 1.09003 * 109.47360 * 270.28646 * 1 2 3 28 27 H 1.09000 * 109.47542 * 30.28600 * 1 2 3 29 28 H 1.08999 * 109.47172 * 150.28765 * 1 2 3 30 29 H 1.09005 * 109.47060 * 83.93696 * 7 6 4 31 30 H 1.08997 * 109.47289 * 203.94021 * 7 6 4 32 31 H 1.09002 * 109.47259 * 323.94140 * 7 6 4 33 32 H 1.09005 * 109.47353 * 209.99661 * 8 6 4 34 33 H 1.09002 * 109.47465 * 330.00001 * 8 6 4 35 34 H 1.08000 * 120.00260 * 359.97438 * 10 9 8 36 35 H 1.07992 * 120.00449 * 179.97438 * 11 10 9 37 36 H 1.07997 * 119.99963 * 179.97438 * 12 11 10 38 37 H 1.08001 * 120.00023 * 180.02562 * 20 13 12 39 38 H 1.07998 * 126.63159 * 180.02562 * 26 22 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 6 1.5070 0.0000 0.0000 3 6 2.3191 1.0976 0.0000 4 6 1.8675 2.5013 -0.0006 5 8 0.6872 2.7603 -0.1358 6 7 2.7632 3.4974 0.1486 7 6 4.1930 3.1901 0.2344 8 6 2.3069 4.8874 0.2250 9 6 2.0412 5.2506 1.6633 10 6 0.7874 5.0462 2.2074 11 6 0.5438 5.3788 3.5271 12 6 1.5545 5.9154 4.3023 13 6 2.8091 6.1188 3.7583 14 9 5.3089 7.4500 5.6755 15 9 3.1106 7.9312 5.3372 16 9 5.1543 5.7131 4.2096 17 9 3.7296 5.8369 5.9812 18 9 4.5353 7.8074 3.5655 19 6 3.0537 5.7823 2.4403 20 8 3.5986 0.6857 0.0006 21 6 3.6362 -0.6601 0.0015 22 6 4.8495 -1.4884 0.0018 23 8 4.7572 -2.7088 0.0032 24 8 5.9524 -0.9580 0.0007 25 6 2.3399 -1.1258 0.0068 26 1 -0.3634 0.0051 1.0277 27 1 -0.3634 0.8874 -0.5183 28 1 -0.3633 -0.8925 -0.5094 29 1 4.6039 3.0896 -0.7702 30 1 4.7070 3.9958 0.7584 31 1 4.3318 2.2560 0.7788 32 1 3.0761 5.5451 -0.1797 33 1 1.3902 5.0012 -0.3537 34 1 -0.0023 4.6265 1.6018 35 1 -0.4361 5.2195 3.9521 36 1 1.3641 6.1757 5.3330 37 1 4.0339 5.9408 2.0155 38 1 2.0265 -2.1593 0.0091 RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300005947771.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 19:28:58 Heat of formation + Delta-G solvation = 256.060783 kcal Electronic energy + Delta-G solvation = -35756.175689 eV Core-core repulsion = 29768.777467 eV Total energy + Delta-G solvation = -5987.398222 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.095 amu Computer time = 53.63 seconds Orbital eigenvalues (eV) -43.11059 -42.98163 -42.87450 -42.80386 -42.54286 -42.08752 -40.90167 -39.42174 -37.12289 -36.19414 -33.72894 -32.98782 -32.58789 -31.99312 -29.89129 -28.08231 -27.47320 -26.00515 -23.64948 -23.39991 -22.14019 -20.69235 -19.55703 -18.36564 -17.85671 -17.38100 -16.57730 -16.51881 -16.40506 -15.69125 -15.36714 -15.05857 -14.52284 -14.21373 -14.11873 -13.95209 -13.87722 -13.71333 -13.49234 -13.26337 -13.22265 -13.12226 -13.04878 -13.00944 -12.93432 -12.87330 -12.83142 -12.74389 -12.71974 -12.63138 -12.50741 -12.40157 -12.32932 -12.31931 -12.24558 -11.79398 -11.57399 -11.11304 -10.64203 -10.40992 -10.36078 -10.11422 -9.96774 -9.24742 -9.00799 -8.15950 -8.00002 -7.97386 -7.91497 -4.04364 -3.54716 -2.55197 -0.18194 -0.08076 1.30401 2.21721 2.68013 2.75334 3.17044 3.27981 3.40001 3.46725 3.82955 3.92380 4.03749 4.29324 4.52603 4.70699 4.84908 4.93502 5.01557 5.07124 5.15364 5.19307 5.30949 5.35939 5.42563 5.53976 5.57032 5.83585 5.87914 5.96497 6.02014 6.14988 6.21213 6.45311 6.64740 6.88479 7.00639 7.49809 7.92341 9.89929 10.37377 Molecular weight = 366.09amu Principal moments of inertia in cm(-1) A = 0.011805 B = 0.003010 C = 0.002666 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2371.406203 B = 9300.932408 C =10499.039785 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.090 4.090 2 C -0.085 4.085 3 C -0.129 4.129 4 C 0.617 3.383 5 O -0.528 6.528 6 N -0.612 5.612 7 C 0.067 3.933 8 C 0.157 3.843 9 C -0.053 4.053 10 C -0.079 4.079 11 C -0.064 4.064 12 C -0.109 4.109 13 C 0.374 3.626 14 F -0.136 7.136 15 F -0.179 7.179 16 F -0.156 7.156 17 F -0.170 7.170 18 F -0.174 7.174 19 C -0.102 4.102 20 O -0.138 6.138 21 C 0.004 3.996 22 C 0.556 3.444 23 O -0.650 6.650 24 O -0.659 6.659 25 C -0.212 4.212 26 H 0.067 0.933 27 H 0.083 0.917 28 H 0.064 0.936 29 H 0.070 0.930 30 H 0.074 0.926 31 H 0.097 0.903 32 H 0.105 0.895 33 H 0.118 0.882 34 H 0.173 0.827 35 H 0.179 0.821 36 H 0.183 0.817 37 H 0.183 0.817 38 H 0.155 0.845 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.037 18.199 2.248 24.361 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 -0.146 4.146 2 C -0.088 4.088 3 C -0.181 4.181 4 C 0.409 3.591 5 O -0.407 6.407 6 N -0.344 5.344 7 C -0.075 4.075 8 C 0.034 3.966 9 C -0.055 4.055 10 C -0.097 4.097 11 C -0.081 4.081 12 C -0.127 4.127 13 C 0.368 3.632 14 F -0.136 7.136 15 F -0.177 7.177 16 F -0.154 7.154 17 F -0.168 7.168 18 F -0.173 7.173 19 C -0.120 4.120 20 O -0.033 6.033 21 C -0.051 4.051 22 C 0.387 3.613 23 O -0.565 6.565 24 O -0.573 6.573 25 C -0.231 4.231 26 H 0.086 0.914 27 H 0.102 0.898 28 H 0.083 0.917 29 H 0.088 0.912 30 H 0.092 0.908 31 H 0.115 0.885 32 H 0.124 0.876 33 H 0.136 0.864 34 H 0.190 0.810 35 H 0.196 0.804 36 H 0.200 0.800 37 H 0.200 0.800 38 H 0.173 0.827 Dipole moment (debyes) X Y Z Total from point charges -16.039 18.292 2.125 24.421 hybrid contribution 0.912 0.545 1.001 1.459 sum -15.128 18.837 3.126 24.361 Atomic orbital electron populations 1.20379 0.88809 1.03231 1.02215 1.20478 0.96937 0.91410 0.99946 1.21493 0.83409 0.93588 1.19649 1.16869 0.84834 0.82109 0.75280 1.90709 1.15926 1.82776 1.51319 1.47795 1.08418 1.05100 1.73042 1.22223 0.78155 1.03403 1.03700 1.20502 1.04125 0.83099 0.88872 1.20682 0.90404 0.97106 0.97269 1.21962 0.97604 0.94667 0.95487 1.21502 0.97440 0.96559 0.92606 1.21963 0.85946 0.99379 1.05423 1.26785 0.62169 0.98057 0.76191 2.00000 1.92234 1.29036 1.92334 1.99919 1.71525 1.50354 1.95942 1.99924 1.90652 1.25372 1.99460 1.99922 1.99141 1.31195 1.86562 1.99919 1.93515 1.53059 1.70771 1.21841 1.03831 0.98267 0.88025 1.84358 1.26042 1.23549 1.69395 1.27474 1.01451 0.79348 0.96872 1.15839 0.82837 0.84871 0.77737 1.90878 1.88598 1.14835 1.62165 1.90838 1.27875 1.77887 1.60672 1.22150 0.91438 0.99666 1.09884 0.91449 0.89802 0.91675 0.91176 0.90776 0.88504 0.87635 0.86386 0.81008 0.80368 0.80010 0.80029 0.82723 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 921. 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 -0.09 -1.25 9.88 36.00 0.36 -0.89 16 2 C -0.08 -1.54 6.17 -104.56 -0.65 -2.19 16 3 C -0.13 -2.36 6.77 -36.44 -0.25 -2.61 16 4 C 0.62 8.76 7.66 -12.50 -0.10 8.66 16 5 O -0.53 -7.22 13.90 5.28 0.07 -7.15 16 6 N -0.61 -6.67 2.86 -184.22 -0.53 -7.20 16 7 C 0.07 0.80 9.62 59.84 0.58 1.37 16 8 C 0.16 0.99 5.53 -5.19 -0.03 0.97 16 9 C -0.05 -0.31 5.46 -104.62 -0.57 -0.88 16 10 C -0.08 -0.35 9.70 -39.59 -0.38 -0.74 16 11 C -0.06 -0.20 10.05 -39.58 -0.40 -0.60 16 12 C -0.11 -0.64 8.62 -39.58 -0.34 -0.99 16 13 C 0.37 3.45 4.82 -39.59 -0.19 3.26 16 14 F -0.14 -2.64 16.66 2.25 0.04 -2.60 16 15 F -0.18 -2.70 15.31 2.25 0.03 -2.66 16 16 F -0.16 -2.58 15.31 2.25 0.03 -2.55 16 17 F -0.17 -2.72 15.32 2.25 0.03 -2.69 16 18 F -0.17 -2.68 15.31 2.25 0.03 -2.65 16 19 C -0.10 -0.75 8.28 -39.58 -0.33 -1.07 16 20 O -0.14 -3.01 7.29 -0.71 -0.01 -3.01 16 21 C 0.00 0.11 7.19 -36.26 -0.26 -0.15 16 22 C 0.56 17.34 8.04 34.24 0.28 17.62 16 23 O -0.65 -21.67 17.77 -20.62 -0.37 -22.03 16 24 O -0.66 -22.17 18.01 -23.64 -0.43 -22.60 16 25 C -0.21 -4.58 10.62 -39.09 -0.41 -5.00 16 26 H 0.07 0.84 8.14 -51.93 -0.42 0.42 16 27 H 0.08 1.14 6.30 -51.93 -0.33 0.81 16 28 H 0.06 0.82 8.14 -51.93 -0.42 0.39 16 29 H 0.07 0.85 8.14 -51.93 -0.42 0.43 16 30 H 0.07 0.66 8.03 -51.93 -0.42 0.24 16 31 H 0.10 1.53 5.42 -51.93 -0.28 1.25 16 32 H 0.11 0.41 8.02 -51.93 -0.42 -0.01 16 33 H 0.12 0.65 7.32 -51.93 -0.38 0.27 16 34 H 0.17 0.67 7.73 -52.49 -0.41 0.26 16 35 H 0.18 -0.04 8.06 -52.49 -0.42 -0.46 16 36 H 0.18 0.92 7.40 -52.49 -0.39 0.53 16 37 H 0.18 1.26 7.40 -52.49 -0.39 0.87 16 38 H 0.16 3.19 8.06 -52.49 -0.42 2.76 16 LS Contribution 354.28 15.07 5.34 5.34 Total: -1.00 -41.71 354.28 -3.55 -45.26 By element: Atomic # 1 Polarization: 12.89 SS G_CDS: -5.12 Total: 7.77 kcal Atomic # 6 Polarization: 19.47 SS G_CDS: -2.70 Total: 16.77 kcal Atomic # 7 Polarization: -6.67 SS G_CDS: -0.53 Total: -7.20 kcal Atomic # 8 Polarization: -54.07 SS G_CDS: -0.72 Total: -54.79 kcal Atomic # 9 Polarization: -13.32 SS G_CDS: 0.18 Total: -13.14 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -41.71 -3.55 -45.26 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. REAL300005947771.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 301.320 kcal (2) G-P(sol) polarization free energy of solvation -41.707 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 259.613 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.552 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.259 kcal (6) G-S(sol) free energy of system = (1) + (5) 256.061 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 53.63 seconds