Wall clock time and date at job start Wed Jan 15 2020 11:07:10 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= 0 * 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 1.46906 * 1 3 3 H 1.00897 * 109.47224 * 2 1 4 4 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 5 5 C 1.50692 * 109.47257 * 295.00039 * 4 2 1 6 6 C 1.38215 * 120.00202 * 270.27490 * 5 4 2 7 7 C 1.38257 * 120.00447 * 179.97438 * 6 5 4 8 8 C 1.38218 * 119.99518 * 359.97438 * 7 6 5 9 9 C 1.38253 * 120.00185 * 359.97326 * 8 7 6 10 Xx 1.81005 * 119.99731 * 179.97438 * 9 8 7 11 10 F 7.25789 * 52.12757 * 91.22992 * 2 1 3 12 11 F 1.60999 * 90.00241 * 315.00381 * 10 9 8 13 12 F 1.60999 * 89.99759 * 135.00381 * 10 9 8 14 13 F 1.60999 * 89.99977 * 45.00430 * 10 9 8 15 14 F 1.61004 * 89.99920 * 225.00149 * 10 9 8 16 15 C 1.38210 * 120.00319 * 359.81967 * 9 8 7 17 16 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 18 17 C 1.52993 * 109.47415 * 65.00135 * 17 2 1 19 18 O 1.42902 * 109.47275 * 64.99917 * 18 17 2 20 19 C 1.52998 * 109.47262 * 184.99441 * 18 17 2 21 20 C 1.50700 * 109.47188 * 174.99592 * 20 18 17 22 21 O 1.21921 * 120.00263 * 0.02562 * 21 20 18 23 22 O 1.21926 * 119.99943 * 179.97438 * 21 20 18 24 23 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 25 24 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 26 25 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 27 26 H 1.09002 * 109.46861 * 54.99990 * 4 2 1 28 27 H 1.09001 * 109.46993 * 174.99627 * 4 2 1 29 28 H 1.08000 * 119.99658 * 359.97438 * 6 5 4 30 29 H 1.07988 * 120.00265 * 179.97438 * 7 6 5 31 30 H 1.08000 * 120.00000 * 179.97438 * 8 7 6 32 31 H 1.08000 * 120.00562 * 179.97438 * 16 9 8 33 32 H 1.09000 * 109.46719 * 185.00077 * 17 2 1 34 33 H 1.09002 * 109.47113 * 304.99707 * 17 2 1 35 34 H 1.08997 * 109.47209 * 304.99828 * 18 17 2 36 35 H 0.96703 * 114.00064 * 59.99442 * 19 18 17 37 36 H 1.08995 * 109.47747 * 295.00166 * 20 18 17 38 37 H 1.09011 * 109.46935 * 55.00265 * 20 18 17 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 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6924 1.1995 5 6 1.5600 0.0859 2.4267 6 6 2.3973 1.0656 2.9260 7 6 2.0314 1.7801 4.0517 8 6 0.8278 1.5149 4.6774 9 6 -0.0103 0.5357 4.1773 10 9 -2.9866 -0.1230 5.7279 11 9 -0.8484 0.2181 6.4280 12 9 -2.3238 0.1580 3.5665 13 9 -1.8745 1.7678 5.1127 14 9 -1.2977 -1.3917 4.8817 15 6 0.3536 -0.1756 3.0496 16 6 1.9587 -0.6926 -1.1994 17 6 1.5540 0.0975 -2.4455 18 8 2.2168 1.3635 -2.4430 19 6 1.9542 -0.6850 -3.6978 20 6 1.4472 0.0328 -4.9221 21 8 0.8240 1.0740 -4.8040 22 8 1.6611 -0.4272 -6.0308 23 1 -0.3634 0.5138 0.8899 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 1.5240 -1.6910 1.2454 27 1 3.0450 -0.7707 1.1558 28 1 3.3376 1.2731 2.4368 29 1 2.6858 2.5453 4.4420 30 1 0.5421 2.0727 5.5569 31 1 -0.3009 -0.9409 2.6592 32 1 3.0450 -0.7708 -1.1557 33 1 1.5241 -1.6911 -1.2453 34 1 0.4751 0.2523 -2.4431 35 1 3.1819 1.3022 -2.4449 36 1 3.0403 -0.7630 -3.7461 37 1 1.5196 -1.6839 -3.6564 RHF calculation, no. of doubly occupied orbitals= 61 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=0 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 REAL300010613836.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:07:10 Heat of formation + Delta-G solvation = 330.785320 kcal Electronic energy + Delta-G solvation = -29607.982547 eV Core-core repulsion = 24286.218020 eV Total energy + Delta-G solvation = -5321.764527 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 317.119 amu Computer time = 6.13 seconds Orbital eigenvalues (eV) -44.92655 -44.73124 -44.25982 -44.05025 -43.84061 -43.74857 -41.73464 -39.13246 -37.49137 -35.04700 -33.62081 -33.42789 -32.57664 -30.75658 -29.34916 -26.95404 -25.30849 -24.27012 -23.40088 -20.87654 -20.04732 -19.42233 -19.05846 -18.44219 -18.15645 -17.37309 -17.12351 -16.81077 -16.19878 -15.92885 -15.69390 -15.66773 -15.62100 -15.29399 -15.19288 -15.03593 -14.88102 -14.75613 -14.70137 -14.66314 -14.57931 -14.47155 -14.29537 -14.04050 -13.94672 -13.84256 -13.68174 -13.64622 -13.60140 -13.44663 -12.63274 -12.39525 -12.36575 -12.14742 -11.92364 -11.74246 -11.48625 -11.31043 -8.81599 -8.69225 -8.37253 -5.37945 -5.10263 -3.84926 -1.91245 -1.65251 -0.47669 0.74654 1.06768 1.45776 1.53765 1.82114 1.94224 2.02308 2.20417 2.39058 2.43995 2.52832 2.64062 2.66778 2.79840 2.87729 2.91567 3.05936 3.15340 3.35513 3.36280 3.44894 3.52425 3.65458 3.83351 3.91476 4.15465 4.39511 4.97341 5.33220 5.43795 6.30535 9.38508 9.68176 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.064 4.064 2 N -0.382 5.382 3 H 0.430 0.570 4 C 0.043 3.957 5 C -0.111 4.111 6 C -0.075 4.075 7 C -0.061 4.061 8 C -0.081 4.081 9 C 0.345 3.655 10 F 0.038 6.962 11 F -0.222 7.222 12 F -0.242 7.242 13 F -0.110 7.110 14 F -0.163 7.163 15 C -0.094 4.094 16 C -0.051 4.051 17 C 0.109 3.891 18 O -0.536 6.536 19 C -0.219 4.219 20 C 0.491 3.509 21 O -0.679 6.679 22 O -0.689 6.689 23 H 0.118 0.882 24 H 0.139 0.861 25 H 0.126 0.874 26 H 0.147 0.853 27 H 0.153 0.847 28 H 0.171 0.829 29 H 0.185 0.815 30 H 0.184 0.816 31 H 0.183 0.817 32 H 0.132 0.868 33 H 0.138 0.862 34 H 0.122 0.878 35 H 0.373 0.627 36 H 0.072 0.928 37 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.022 -1.069 22.042 24.237 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 -0.205 4.205 2 N 0.041 4.959 3 H 0.267 0.733 4 C -0.078 4.078 5 C -0.112 4.112 6 C -0.093 4.093 7 C -0.078 4.078 8 C -0.099 4.099 9 C 0.336 3.664 10 F 0.038 6.962 11 F -0.218 7.218 12 F -0.237 7.237 13 F -0.109 7.109 14 F -0.161 7.161 15 C -0.112 4.112 16 C -0.172 4.172 17 C 0.049 3.951 18 O -0.340 6.340 19 C -0.259 4.259 20 C 0.324 3.676 21 O -0.594 6.594 22 O -0.604 6.604 23 H 0.137 0.863 24 H 0.157 0.843 25 H 0.144 0.856 26 H 0.165 0.835 27 H 0.171 0.829 28 H 0.188 0.812 29 H 0.202 0.798 30 H 0.201 0.799 31 H 0.200 0.800 32 H 0.150 0.850 33 H 0.156 0.844 34 H 0.140 0.860 35 H 0.220 0.780 36 H 0.091 0.909 37 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges 9.164 -0.929 21.681 23.556 hybrid contribution -0.333 -0.603 1.096 1.295 sum 8.832 -1.533 22.777 24.477 Atomic orbital electron populations 1.24358 0.75985 1.09879 1.10325 1.45398 1.16733 1.19503 1.14292 0.73305 1.22697 1.06059 0.98838 0.80167 1.19435 0.92601 1.00482 0.98687 1.21794 1.00056 0.92197 0.95272 1.21579 0.92194 1.00027 0.94048 1.22167 0.90091 0.94703 1.02894 1.26420 0.56325 0.97135 0.86499 1.99973 1.29736 1.82309 1.84162 1.99928 1.85699 1.77661 1.58472 1.99926 1.86935 1.69273 1.67578 1.99961 1.78660 1.99473 1.32793 1.99916 1.42952 1.85392 1.87838 1.21620 0.96044 1.00958 0.92593 1.25315 1.05268 1.01580 0.85027 1.22260 0.99682 0.83933 0.89228 1.86802 1.23299 1.27679 1.96242 1.23501 1.02524 1.01322 0.98592 1.17977 0.79869 0.83966 0.85767 1.90713 1.50126 1.28953 1.89626 1.90747 1.67864 1.73589 1.28209 0.86334 0.84274 0.85570 0.83523 0.82905 0.81184 0.79817 0.79890 0.79976 0.84961 0.84360 0.86009 0.78038 0.90943 0.90562 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 142. 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 -0.06 1.03 8.40 60.07 0.50 1.54 16 2 N -0.38 7.04 0.47 -244.37 -0.12 6.92 16 3 H 0.43 -8.33 7.81 -39.29 -0.31 -8.63 16 4 C 0.04 -0.88 4.81 -4.98 -0.02 -0.90 16 5 C -0.11 1.90 4.72 -104.62 -0.49 1.41 16 6 C -0.08 1.30 9.70 -39.58 -0.38 0.92 16 7 C -0.06 0.91 10.05 -39.58 -0.40 0.51 16 8 C -0.08 0.89 8.62 -39.58 -0.34 0.55 16 9 C 0.35 -2.91 4.82 -39.59 -0.19 -3.10 16 10 F 0.04 0.12 16.66 2.25 0.04 0.15 16 11 F -0.22 -0.17 15.31 2.25 0.03 -0.13 16 12 F -0.24 0.09 15.31 2.25 0.03 0.12 16 13 F -0.11 0.03 15.32 2.25 0.03 0.06 16 14 F -0.16 0.02 15.31 2.25 0.03 0.05 16 15 C -0.09 1.20 6.41 -39.58 -0.25 0.95 16 16 C -0.05 0.75 4.33 -3.83 -0.02 0.73 16 17 C 0.11 -0.50 2.42 -26.74 -0.06 -0.56 16 18 O -0.54 1.56 12.02 -49.63 -0.60 0.96 16 19 C -0.22 -0.80 5.46 -27.88 -0.15 -0.96 16 20 C 0.49 7.95 7.93 36.01 0.29 8.24 16 21 O -0.68 -13.02 16.32 -25.27 -0.41 -13.43 16 22 O -0.69 -15.34 18.00 -20.23 -0.36 -15.70 16 23 H 0.12 -1.95 5.94 -51.93 -0.31 -2.25 16 24 H 0.14 -1.86 6.19 -51.93 -0.32 -2.18 16 25 H 0.13 -2.18 8.08 -51.93 -0.42 -2.60 16 26 H 0.15 -3.09 8.03 -51.93 -0.42 -3.51 16 27 H 0.15 -3.46 7.97 -51.93 -0.41 -3.88 16 28 H 0.17 -3.47 8.06 -52.49 -0.42 -3.89 16 29 H 0.18 -3.11 8.06 -52.49 -0.42 -3.53 16 30 H 0.18 -1.90 7.40 -52.49 -0.39 -2.28 16 31 H 0.18 -2.42 7.30 -52.49 -0.38 -2.81 16 32 H 0.13 -2.26 8.02 -51.93 -0.42 -2.68 16 33 H 0.14 -2.18 8.09 -51.93 -0.42 -2.60 16 34 H 0.12 -0.38 5.99 -51.93 -0.31 -0.69 16 35 H 0.37 -2.57 9.05 45.56 0.41 -2.16 16 36 H 0.07 0.15 8.14 -51.93 -0.42 -0.27 16 37 H 0.08 0.16 8.14 -51.92 -0.42 -0.27 16 LS Contribution 324.66 15.07 4.89 4.89 Total: 0.00 -47.68 324.66 -3.34 -51.01 By element: Atomic # 1 Polarization: -38.86 SS G_CDS: -5.39 Total: -44.24 kcal Atomic # 6 Polarization: 10.85 SS G_CDS: -1.53 Total: 9.32 kcal Atomic # 7 Polarization: 7.04 SS G_CDS: -0.12 Total: 6.92 kcal Atomic # 8 Polarization: -26.80 SS G_CDS: -1.37 Total: -28.17 kcal Atomic # 9 Polarization: 0.09 SS G_CDS: 0.18 Total: 0.26 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -47.68 -3.34 -51.01 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. REAL300010613836.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 381.798 kcal (2) G-P(sol) polarization free energy of solvation -47.677 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 334.121 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.335 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.013 kcal (6) G-S(sol) free energy of system = (1) + (5) 330.785 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.14 seconds