Wall clock time and date at job start Thu Jan 16 2020 23:59:34 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 O 2 2 C 1.21926 * 1 3 3 O 1.21923 * 119.99740 * 2 1 4 4 C 1.50701 * 120.00318 * 180.02562 * 2 1 3 5 5 C 1.52996 * 109.47456 * 89.99167 * 4 2 1 6 6 C 1.53008 * 109.46864 * 63.97209 * 5 4 2 7 7 C 1.53176 * 109.54274 * 66.35069 * 6 5 4 8 8 C 1.53086 * 109.16382 * 176.84498 * 7 6 5 9 9 O 1.42896 * 109.41796 * 302.38980 * 8 7 6 10 10 C 1.42901 * 114.09777 * 61.15787 * 9 8 7 11 11 C 1.53096 * 109.41291 * 298.84506 * 10 9 8 12 12 N 1.46903 * 109.46594 * 329.99414 * 4 2 1 13 13 H 1.00905 * 109.47333 * 53.89044 * 12 4 2 14 14 H 1.00896 * 109.46840 * 173.89287 * 12 4 2 15 15 C 1.46901 * 109.46969 * 293.88960 * 12 4 2 16 16 C 1.50702 * 109.46972 * 180.02562 * 15 12 4 17 17 C 1.38366 * 119.87520 * 269.72374 * 16 15 12 18 18 C 1.37978 * 120.12204 * 179.76287 * 17 16 15 19 19 C 1.39393 * 119.87581 * 0.53069 * 18 17 16 20 Xx 1.56995 * 120.12376 * 179.69690 * 19 18 17 21 20 O 1.41993 * 120.00276 * 180.02562 * 20 19 18 22 21 O 1.42009 * 119.99873 * 0.02980 * 20 19 18 23 22 C 1.39390 * 119.75410 * 359.72667 * 19 18 17 24 23 C 1.37973 * 119.88103 * 359.97438 * 23 19 18 25 24 H 1.08996 * 109.47030 * 210.00007 * 4 2 1 26 25 H 1.09005 * 109.47388 * 303.97870 * 5 4 2 27 26 H 1.08991 * 109.47600 * 183.97297 * 5 4 2 28 27 H 1.09002 * 109.61616 * 306.12788 * 6 5 4 29 28 H 1.09007 * 109.52446 * 296.75359 * 7 6 5 30 29 H 1.09004 * 109.52335 * 56.93798 * 7 6 5 31 30 H 1.09006 * 109.47835 * 182.40572 * 8 7 6 32 31 H 1.09004 * 109.47913 * 62.37762 * 8 7 6 33 32 H 1.08999 * 109.48746 * 178.86310 * 10 9 8 34 33 H 1.09000 * 109.49079 * 58.82999 * 10 9 8 35 34 H 1.08994 * 109.52293 * 297.69913 * 11 10 9 36 35 H 1.09001 * 109.52201 * 177.51226 * 11 10 9 37 36 H 1.09004 * 109.47146 * 299.99727 * 15 12 4 38 37 H 1.08998 * 109.47531 * 60.00549 * 15 12 4 39 38 H 1.08003 * 119.94282 * 0.02562 * 17 16 15 40 39 H 1.08003 * 120.06472 * 180.23599 * 18 17 16 41 40 H 0.96700 * 114.00324 * 180.02562 * 21 20 19 42 41 H 0.96703 * 113.99758 * 179.97438 * 22 20 19 43 42 H 1.07998 * 120.05833 * 180.02562 * 23 19 18 44 43 H 1.07999 * 119.93907 * 180.02562 * 24 23 19 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 2.2277 -1.7463 -1.4432 6 6 3.1368 -0.7282 -2.1348 7 6 4.5232 -0.7541 -1.4840 8 6 5.4477 0.2097 -2.2324 9 8 5.5066 -0.1626 -3.6108 10 6 4.2468 -0.1111 -4.2834 11 6 3.2741 -1.0878 -3.6174 12 7 1.1789 -2.3291 0.6916 13 1 0.2599 -2.3787 0.2781 14 1 1.6357 -3.2245 0.6045 15 6 1.0581 -1.9772 2.1127 16 6 0.2442 -3.0281 2.8230 17 6 -1.1295 -2.8902 2.9152 18 6 -1.8801 -3.8517 3.5600 19 6 -1.2509 -4.9579 4.1288 20 8 -1.4550 -7.1773 5.4490 21 8 -3.5093 -5.9157 4.9615 22 6 0.1338 -5.0889 4.0375 23 6 0.8740 -4.1245 3.3850 24 1 2.9252 -1.1749 0.5133 25 1 1.2794 -1.8082 -1.9772 26 1 2.7099 -2.7237 -1.4445 27 1 2.7079 0.2694 -2.0397 28 1 4.4422 -0.4456 -0.4417 29 1 4.9309 -1.7637 -1.5354 30 1 6.4474 0.1636 -1.8004 31 1 5.0608 1.2251 -2.1463 32 1 4.3813 -0.3884 -5.3290 33 1 3.8441 0.9000 -4.2244 34 1 3.6565 -2.1041 -3.7118 35 1 2.2996 -1.0179 -4.1008 36 1 2.0510 -1.9238 2.5595 37 1 0.5647 -1.0099 2.2069 38 1 -1.6155 -2.0306 2.4779 39 1 -2.9527 -3.7451 3.6281 40 1 -2.0588 -7.7958 5.8827 41 1 -3.9442 -6.6379 5.4353 42 1 0.6263 -5.9442 4.4760 43 1 1.9468 -4.2253 3.3133 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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) 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 REAL300018353252.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:59:34 Heat of formation + Delta-G solvation = 28.830719 kcal Electronic energy + Delta-G solvation = -26138.984767 eV Core-core repulsion = 22115.697839 eV Total energy + Delta-G solvation = -4023.286928 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 0.82 seconds Orbital eigenvalues (eV) -42.92814 -41.19754 -40.16606 -38.58351 -36.31625 -34.64548 -33.86874 -33.41852 -33.18333 -32.63162 -32.11353 -31.03317 -27.78792 -26.75244 -24.95113 -24.57536 -23.97441 -23.14496 -21.70645 -20.89121 -19.86670 -19.07068 -18.10791 -17.43458 -17.30177 -17.01079 -16.92568 -16.83799 -16.52657 -15.89322 -15.74356 -15.72056 -15.68653 -15.28277 -15.10566 -15.07064 -14.83481 -14.54686 -14.32393 -14.24524 -13.86410 -13.38045 -13.28519 -13.26795 -13.03038 -12.32358 -12.04974 -11.52627 -11.47482 -11.33411 -11.29313 -11.27810 -11.23555 -10.48999 -10.10162 -10.00959 -9.81867 -9.58422 -6.43149 -3.29827 -1.36620 -0.97397 0.34613 1.33587 1.84737 2.21182 2.33968 2.49194 2.66867 2.68705 2.81804 2.86285 2.96165 2.96669 3.21008 3.43788 3.49044 3.58377 3.60479 3.64263 3.80705 3.81534 3.86664 3.87908 3.97666 4.03977 4.07600 4.15911 4.26712 4.30890 4.36473 4.37833 4.40689 4.60154 4.72165 4.76135 4.86017 4.87575 4.98594 5.05856 5.36104 6.27439 6.32702 6.51398 8.16367 8.40603 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.493 3.507 3 O -0.630 6.630 4 C -0.060 4.060 5 C -0.116 4.116 6 C -0.089 4.089 7 C -0.149 4.149 8 C 0.059 3.941 9 O -0.384 6.384 10 C 0.059 3.941 11 C -0.149 4.149 12 N -0.485 5.485 13 H 0.430 0.570 14 H 0.410 0.590 15 C 0.048 3.952 16 C -0.144 4.144 17 C -0.044 4.044 18 C -0.106 4.106 19 C 0.328 3.672 20 O -0.654 6.654 21 O -0.646 6.646 22 C -0.109 4.109 23 C -0.055 4.055 24 H 0.133 0.867 25 H 0.084 0.916 26 H 0.075 0.925 27 H 0.100 0.900 28 H 0.076 0.924 29 H 0.067 0.933 30 H 0.094 0.906 31 H 0.057 0.943 32 H 0.095 0.905 33 H 0.054 0.946 34 H 0.070 0.930 35 H 0.075 0.925 36 H 0.139 0.861 37 H 0.153 0.847 38 H 0.178 0.822 39 H 0.180 0.820 40 H 0.341 0.659 41 H 0.342 0.658 42 H 0.178 0.822 43 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.027 -7.568 0.836 8.614 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 -0.584 6.584 2 C 0.323 3.677 3 O -0.539 6.539 4 C -0.165 4.165 5 C -0.154 4.154 6 C -0.108 4.108 7 C -0.186 4.186 8 C -0.018 4.018 9 O -0.303 6.303 10 C -0.018 4.018 11 C -0.187 4.187 12 N 0.023 4.977 13 H 0.264 0.736 14 H 0.240 0.760 15 C -0.074 4.074 16 C -0.144 4.144 17 C -0.063 4.063 18 C -0.124 4.124 19 C 0.315 3.685 20 O -0.483 6.483 21 O -0.475 6.475 22 C -0.127 4.127 23 C -0.073 4.073 24 H 0.151 0.849 25 H 0.103 0.897 26 H 0.093 0.907 27 H 0.118 0.882 28 H 0.095 0.905 29 H 0.086 0.914 30 H 0.112 0.888 31 H 0.075 0.925 32 H 0.113 0.887 33 H 0.072 0.928 34 H 0.089 0.911 35 H 0.094 0.906 36 H 0.157 0.843 37 H 0.171 0.829 38 H 0.195 0.805 39 H 0.197 0.803 40 H 0.177 0.823 41 H 0.178 0.822 42 H 0.195 0.805 43 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 4.917 -5.897 0.183 7.681 hybrid contribution -1.490 -2.268 1.194 2.964 sum 3.428 -8.165 1.377 8.962 Atomic orbital electron populations 1.90860 1.16192 1.88700 1.62682 1.17894 0.86515 0.84782 0.78527 1.90908 1.73208 1.30554 1.59256 1.25693 0.99938 0.94652 0.96261 1.21809 1.02219 0.99770 0.91571 1.21174 0.94753 1.00636 0.94197 1.22265 0.95247 1.00727 1.00403 1.22567 1.00227 0.97400 0.81575 1.87939 1.30199 1.89258 1.22873 1.22577 0.84134 0.98570 0.96486 1.22234 1.00642 1.00594 0.95252 1.44119 1.20859 1.17560 1.15111 0.73566 0.76048 1.22399 1.05672 1.01354 0.77967 1.20073 0.94504 0.96595 1.03257 1.21422 0.91927 0.97277 0.95625 1.21755 1.05516 0.89140 0.95962 1.28974 0.79302 0.71881 0.88325 1.93444 1.29101 1.45319 1.80415 1.93454 1.29632 1.44238 1.80177 1.21650 0.89328 1.02110 0.99578 1.21194 1.00715 0.90342 0.95092 0.84950 0.89706 0.90698 0.88163 0.90535 0.91407 0.88798 0.92499 0.88689 0.92766 0.91104 0.90607 0.84306 0.82943 0.80468 0.80292 0.82268 0.82176 0.80452 0.81272 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -0.67 -4.71 16.52 -20.23 -0.33 -5.04 16 2 C 0.49 2.02 5.43 36.01 0.20 2.22 16 3 O -0.63 -6.42 16.91 -20.23 -0.34 -6.76 16 4 C -0.06 0.33 2.24 -68.86 -0.15 0.18 16 5 C -0.12 0.61 4.36 -26.73 -0.12 0.49 16 6 C -0.09 0.10 2.12 -90.44 -0.19 -0.09 16 7 C -0.15 0.26 5.13 -26.60 -0.14 0.13 16 8 C 0.06 0.03 6.84 37.20 0.25 0.28 16 9 O -0.38 -0.89 10.77 -35.23 -0.38 -1.27 16 10 C 0.06 0.03 6.84 37.21 0.25 0.28 16 11 C -0.15 0.20 5.42 -26.59 -0.14 0.06 16 12 N -0.49 5.89 1.51 -109.22 -0.16 5.73 16 13 H 0.43 -5.10 7.95 -39.29 -0.31 -5.42 16 14 H 0.41 -6.94 8.58 -39.29 -0.34 -7.28 16 15 C 0.05 -0.56 5.22 -4.97 -0.03 -0.59 16 16 C -0.14 1.61 5.36 -104.52 -0.56 1.05 16 17 C -0.04 0.40 9.68 -39.63 -0.38 0.02 16 18 C -0.11 0.62 9.75 -39.25 -0.38 0.24 16 19 C 0.33 -1.08 9.80 -38.72 -0.38 -1.46 16 20 O -0.65 -3.20 17.25 -57.73 -1.00 -4.20 16 21 O -0.65 -3.33 17.25 -57.73 -1.00 -4.33 16 22 C -0.11 0.76 9.75 -39.25 -0.38 0.38 16 23 C -0.06 0.62 9.68 -39.63 -0.38 0.24 16 24 H 0.13 -0.90 6.44 -51.93 -0.33 -1.23 16 25 H 0.08 -0.39 8.14 -51.93 -0.42 -0.81 16 26 H 0.07 -0.65 8.13 -51.93 -0.42 -1.07 16 27 H 0.10 0.31 6.42 -51.93 -0.33 -0.02 16 28 H 0.08 -0.17 6.69 -51.92 -0.35 -0.51 16 29 H 0.07 -0.21 8.14 -51.93 -0.42 -0.63 16 30 H 0.09 -0.07 8.14 -51.93 -0.42 -0.49 16 31 H 0.06 0.09 8.14 -51.93 -0.42 -0.33 16 32 H 0.09 -0.07 8.14 -51.93 -0.42 -0.49 16 33 H 0.05 0.05 8.14 -51.93 -0.42 -0.37 16 34 H 0.07 -0.15 8.14 -51.93 -0.42 -0.57 16 35 H 0.08 -0.13 8.14 -51.93 -0.42 -0.55 16 36 H 0.14 -1.93 8.04 -51.93 -0.42 -2.35 16 37 H 0.15 -1.22 6.76 -51.93 -0.35 -1.57 16 38 H 0.18 -1.76 8.06 -52.48 -0.42 -2.18 16 39 H 0.18 -0.88 7.77 -52.48 -0.41 -1.29 16 40 H 0.34 0.91 8.90 45.56 0.41 1.32 16 41 H 0.34 0.96 8.90 45.56 0.41 1.36 16 42 H 0.18 -1.12 7.77 -52.49 -0.41 -1.53 16 43 H 0.17 -2.49 8.06 -52.49 -0.42 -2.92 16 LS Contribution 351.45 15.07 5.30 5.30 Total: 0.00 -28.56 351.45 -7.54 -36.11 By element: Atomic # 1 Polarization: -21.86 SS G_CDS: -7.09 Total: -28.95 kcal Atomic # 6 Polarization: 5.96 SS G_CDS: -2.54 Total: 3.42 kcal Atomic # 7 Polarization: 5.89 SS G_CDS: -0.16 Total: 5.73 kcal Atomic # 8 Polarization: -18.55 SS G_CDS: -3.05 Total: -21.60 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -28.56 -7.54 -36.11 kcal The number of atoms in the molecule is 43 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. REAL300018353252.mol2 44 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 64.936 kcal (2) G-P(sol) polarization free energy of solvation -28.565 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 36.372 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.541 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.106 kcal (6) G-S(sol) free energy of system = (1) + (5) 28.831 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.82 seconds