Wall clock time and date at job start Thu Jan 16 2020 22:47:19 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 1.21928 * 1 3 3 O 1.21919 * 120.00262 * 2 1 4 4 C 1.50702 * 119.99651 * 180.02562 * 2 1 3 5 5 N 1.46907 * 109.46843 * 209.99668 * 4 2 1 6 6 H 1.00899 * 109.46441 * 185.00382 * 5 4 2 7 7 H 1.00898 * 109.46590 * 304.99899 * 5 4 2 8 8 C 1.46896 * 109.46928 * 65.00356 * 5 4 2 9 9 C 1.50700 * 109.47039 * 180.02562 * 8 5 4 10 10 C 1.38379 * 119.87250 * 269.72455 * 9 8 5 11 11 C 1.37973 * 120.11498 * 179.76170 * 10 9 8 12 12 C 1.39392 * 119.88150 * 0.53338 * 11 10 9 13 Xx 1.57003 * 120.12056 * 179.69796 * 12 11 10 14 13 O 1.42000 * 119.99428 * 180.02562 * 13 12 11 15 14 O 1.41997 * 120.00440 * 0.02562 * 13 12 11 16 15 C 1.39391 * 119.75558 * 359.72210 * 12 11 10 17 16 C 1.37969 * 119.87518 * 359.97438 * 16 12 11 18 17 C 1.50703 * 109.47158 * 89.99803 * 4 2 1 19 18 C 1.38240 * 120.11407 * 79.99677 * 18 4 2 20 19 C 1.37981 * 120.35143 * 180.20019 * 19 18 4 21 20 C 1.39249 * 120.23743 * 0.03694 * 20 19 18 22 21 O 1.36135 * 129.88090 * 179.57221 * 21 20 19 23 22 C 1.43755 * 109.28837 * 161.43188 * 22 21 20 24 23 C 1.54713 * 102.80281 * 27.55895 * 23 22 21 25 24 C 1.39014 * 118.85925 * 359.59595 * 21 20 19 26 25 C 1.37620 * 120.77869 * 0.56658 * 25 21 20 27 26 H 1.09000 * 109.47493 * 329.99515 * 4 2 1 28 27 H 1.09001 * 109.46855 * 299.99483 * 8 5 4 29 28 H 1.08994 * 109.47364 * 59.99813 * 8 5 4 30 29 H 1.07990 * 119.93909 * 0.02562 * 10 9 8 31 30 H 1.08003 * 120.06046 * 180.22852 * 11 10 9 32 31 H 0.96704 * 113.99466 * 179.97438 * 14 13 12 33 32 H 0.96690 * 114.00183 * 179.97438 * 15 13 12 34 33 H 1.07999 * 120.05856 * 180.02562 * 16 12 11 35 34 H 1.08001 * 119.93577 * 180.02562 * 17 16 12 36 35 H 1.08002 * 119.82842 * 0.17824 * 19 18 4 37 36 H 1.08000 * 119.88001 * 180.02562 * 20 19 18 38 37 H 1.09000 * 110.74936 * 269.23241 * 23 22 21 39 38 H 1.09001 * 110.90486 * 145.95491 * 23 22 21 40 39 H 1.09002 * 110.94408 * 92.78649 * 24 23 22 41 40 H 1.08997 * 110.94316 * 216.44516 * 24 23 22 42 41 H 1.08003 * 119.98680 * 179.61414 * 26 25 21 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 7 3.2564 -1.1298 0.6920 6 1 3.7959 -1.9794 0.6203 7 1 3.7668 -0.3704 0.2668 8 6 3.0111 -0.8233 2.1075 9 6 4.3279 -0.6428 2.8178 10 6 4.9491 -1.7310 3.4051 11 6 6.1571 -1.5723 4.0525 12 6 6.7464 -0.3111 4.1239 13 8 8.7151 1.1633 4.9369 14 8 8.7599 -1.2386 5.4641 15 6 6.1136 0.7825 3.5351 16 6 4.9088 0.6112 2.8848 17 6 2.2238 -1.7396 -1.4216 18 6 3.2614 -1.1812 -2.1446 19 6 3.4931 -1.5723 -3.4473 20 6 2.6824 -2.5334 -4.0457 21 8 2.7270 -3.0528 -5.3033 22 6 1.9982 -4.2916 -5.3316 23 6 0.9575 -4.1029 -4.2024 24 6 1.6472 -3.0930 -3.3056 25 6 1.4163 -2.6987 -2.0075 26 1 1.3837 -2.0650 0.5130 27 1 2.4283 0.0945 2.1848 28 1 2.4597 -1.6437 2.5667 29 1 4.4895 -2.7068 3.3529 30 1 6.6430 -2.4229 4.5073 31 1 9.5566 1.1799 5.4130 32 1 9.5980 -1.0247 5.8962 33 1 6.5659 1.7618 3.5871 34 1 4.4179 1.4578 2.4279 35 1 3.8938 -0.4345 -1.6874 36 1 4.3061 -1.1313 -4.0049 37 1 2.6568 -5.1322 -5.1131 38 1 1.5038 -4.4301 -6.2931 39 1 0.0240 -3.7009 -4.5961 40 1 0.7834 -5.0394 -3.6726 41 1 0.6045 -3.1374 -1.4464 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300018009596.mol2 42 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 22:47:19 Heat of formation + Delta-G solvation = 92.618285 kcal Electronic energy + Delta-G solvation = -27518.888634 eV Core-core repulsion = 23296.538419 eV Total energy + Delta-G solvation = -4222.350215 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.141 amu Computer time = 5.02 seconds Orbital eigenvalues (eV) -43.09192 -42.16848 -41.05194 -38.55975 -38.53332 -34.63609 -34.21143 -33.86069 -33.39159 -33.17146 -32.60663 -32.03373 -30.49782 -28.31922 -27.40486 -24.92791 -24.78881 -23.57985 -23.15389 -22.78745 -21.32527 -19.87499 -19.39139 -18.63769 -18.33760 -17.48972 -17.40434 -17.39415 -17.14019 -16.84511 -16.51106 -15.86122 -15.70324 -15.68482 -15.36709 -15.12769 -15.06670 -15.04741 -14.81888 -14.51304 -14.35431 -14.25468 -14.18138 -13.94468 -13.75751 -13.24907 -13.11561 -12.88399 -12.15681 -12.05942 -11.45491 -11.30668 -11.26388 -11.23975 -10.22082 -10.07773 -9.98697 -9.87627 -9.80166 -9.12859 -6.40788 -3.27289 -1.34448 -0.94540 -0.19725 0.02798 0.45712 1.36539 1.85099 2.04734 2.15733 2.32070 2.45634 2.51804 2.67018 2.71728 2.85873 2.88528 3.01835 3.17034 3.28292 3.40898 3.48279 3.60361 3.62595 3.66723 3.77034 3.81893 3.84639 3.86202 3.89598 4.03045 4.03756 4.11217 4.27450 4.33568 4.38878 4.43453 4.52275 4.58812 4.76288 4.87599 5.03210 5.13076 5.25319 5.91886 6.35050 6.53733 8.18798 8.43357 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.629 6.629 2 C 0.497 3.503 3 O -0.663 6.663 4 C 0.001 3.999 5 N -0.485 5.485 6 H 0.412 0.588 7 H 0.428 0.572 8 C 0.047 3.953 9 C -0.143 4.143 10 C -0.054 4.054 11 C -0.109 4.109 12 C 0.328 3.672 13 O -0.646 6.646 14 O -0.654 6.654 15 C -0.106 4.106 16 C -0.044 4.044 17 C -0.138 4.138 18 C -0.079 4.079 19 C -0.131 4.131 20 C 0.123 3.877 21 O -0.300 6.300 22 C 0.050 3.950 23 C -0.113 4.113 24 C -0.168 4.168 25 C -0.037 4.037 26 H 0.139 0.861 27 H 0.155 0.845 28 H 0.141 0.859 29 H 0.171 0.829 30 H 0.178 0.822 31 H 0.342 0.658 32 H 0.341 0.659 33 H 0.180 0.820 34 H 0.179 0.821 35 H 0.130 0.870 36 H 0.137 0.863 37 H 0.081 0.919 38 H 0.111 0.889 39 H 0.097 0.903 40 H 0.096 0.904 41 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.502 -10.118 0.702 10.730 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 -0.538 6.538 2 C 0.326 3.674 3 O -0.578 6.578 4 C -0.104 4.104 5 N 0.022 4.978 6 H 0.243 0.757 7 H 0.263 0.737 8 C -0.075 4.075 9 C -0.144 4.144 10 C -0.072 4.072 11 C -0.127 4.127 12 C 0.316 3.684 13 O -0.475 6.475 14 O -0.483 6.483 15 C -0.124 4.124 16 C -0.063 4.063 17 C -0.139 4.139 18 C -0.097 4.097 19 C -0.149 4.149 20 C 0.077 3.923 21 O -0.214 6.214 22 C -0.024 4.024 23 C -0.149 4.149 24 C -0.169 4.169 25 C -0.055 4.055 26 H 0.157 0.843 27 H 0.173 0.827 28 H 0.159 0.841 29 H 0.188 0.812 30 H 0.195 0.805 31 H 0.178 0.822 32 H 0.177 0.823 33 H 0.197 0.803 34 H 0.196 0.804 35 H 0.148 0.852 36 H 0.155 0.845 37 H 0.099 0.901 38 H 0.129 0.871 39 H 0.115 0.885 40 H 0.115 0.885 41 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges 1.749 -9.802 -0.072 9.957 hybrid contribution 2.327 -0.170 0.905 2.502 sum 4.075 -9.971 0.833 10.804 Atomic orbital electron populations 1.90919 1.15841 1.87662 1.59376 1.17878 0.86971 0.84040 0.78502 1.90850 1.73074 1.31229 1.62678 1.24293 0.82698 1.11625 0.91799 1.44215 1.18564 1.19789 1.15192 0.75732 0.73661 1.22431 0.96363 1.10817 0.77888 1.20067 0.96668 0.94544 1.03125 1.21203 0.90934 1.00111 0.95001 1.21653 0.93704 0.97543 0.99785 1.28972 0.58591 0.92571 0.88292 1.93454 1.41895 1.32566 1.79630 1.93444 1.41818 1.33102 1.79975 1.21751 0.93075 1.01761 0.95783 1.21429 0.90829 0.98318 0.95687 1.19022 0.99964 1.00470 0.94452 1.20555 0.97510 0.97680 0.93958 1.20199 1.00751 0.99398 0.94574 1.19725 0.93619 0.94615 0.84383 1.86880 1.72379 1.36729 1.25363 1.23919 0.92624 0.85094 1.00801 1.21865 0.99430 0.98797 0.94854 1.20780 0.98095 1.02517 0.95536 1.20019 0.97653 0.94503 0.93348 0.84308 0.82712 0.84073 0.81214 0.80450 0.82200 0.82299 0.80281 0.80405 0.85207 0.84512 0.90104 0.87055 0.88489 0.88528 0.84732 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.63 -7.62 18.00 -20.23 -0.36 -7.99 16 2 C 0.50 2.72 6.08 36.01 0.22 2.94 16 3 O -0.66 -5.12 16.47 -20.22 -0.33 -5.45 16 4 C 0.00 0.00 2.52 -70.01 -0.18 -0.18 16 5 N -0.49 5.40 1.28 -110.46 -0.14 5.26 16 6 H 0.41 -6.48 8.59 -39.29 -0.34 -6.82 16 7 H 0.43 -4.66 6.48 -39.29 -0.25 -4.92 16 8 C 0.05 -0.53 5.21 -4.98 -0.03 -0.56 16 9 C -0.14 1.58 5.36 -104.52 -0.56 1.02 16 10 C -0.05 0.60 9.68 -39.63 -0.38 0.22 16 11 C -0.11 0.75 9.75 -39.25 -0.38 0.37 16 12 C 0.33 -1.05 9.80 -38.72 -0.38 -1.43 16 13 O -0.65 -3.40 17.25 -57.73 -1.00 -4.39 16 14 O -0.65 -3.27 17.25 -57.73 -1.00 -4.26 16 15 C -0.11 0.61 9.75 -39.25 -0.38 0.23 16 16 C -0.04 0.40 9.68 -39.63 -0.38 0.02 16 17 C -0.14 0.35 4.84 -104.56 -0.51 -0.16 16 18 C -0.08 0.22 9.29 -39.67 -0.37 -0.15 16 19 C -0.13 0.12 10.06 -39.30 -0.40 -0.28 16 20 C 0.12 0.07 7.04 -38.92 -0.27 -0.20 16 21 O -0.30 -0.36 11.10 -20.17 -0.22 -0.58 16 22 C 0.05 -0.12 8.01 38.06 0.30 0.19 16 23 C -0.11 0.27 7.11 -26.51 -0.19 0.08 16 24 C -0.17 0.08 6.27 -104.09 -0.65 -0.57 16 25 C -0.04 0.05 9.66 -39.75 -0.38 -0.33 16 26 H 0.14 -0.89 7.96 -51.93 -0.41 -1.30 16 27 H 0.16 -1.21 6.67 -51.93 -0.35 -1.56 16 28 H 0.14 -1.96 8.05 -51.93 -0.42 -2.38 16 29 H 0.17 -2.48 8.06 -52.49 -0.42 -2.90 16 30 H 0.18 -1.11 7.77 -52.48 -0.41 -1.52 16 31 H 0.34 0.99 8.90 45.56 0.41 1.40 16 32 H 0.34 0.95 8.90 45.56 0.41 1.35 16 33 H 0.18 -0.87 7.77 -52.49 -0.41 -1.28 16 34 H 0.18 -1.76 8.06 -52.49 -0.42 -2.18 16 35 H 0.13 -0.74 6.74 -52.49 -0.35 -1.09 16 36 H 0.14 -0.28 8.06 -52.49 -0.42 -0.71 16 37 H 0.08 -0.31 8.14 -51.93 -0.42 -0.73 16 38 H 0.11 -0.43 8.14 -51.93 -0.42 -0.85 16 39 H 0.10 -0.21 8.14 -51.93 -0.42 -0.64 16 40 H 0.10 -0.42 8.14 -51.93 -0.42 -0.84 16 41 H 0.13 -0.35 8.04 -52.48 -0.42 -0.77 16 LS Contribution 354.09 15.07 5.34 5.34 Total: 0.00 -30.48 354.09 -8.15 -38.63 By element: Atomic # 1 Polarization: -22.23 SS G_CDS: -5.51 Total: -27.74 kcal Atomic # 6 Polarization: 6.11 SS G_CDS: -4.92 Total: 1.19 kcal Atomic # 7 Polarization: 5.40 SS G_CDS: -0.14 Total: 5.26 kcal Atomic # 8 Polarization: -19.77 SS G_CDS: -2.91 Total: -22.68 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -30.48 -8.15 -38.63 kcal The number of atoms in the molecule is 41 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. REAL300018009596.mol2 42 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 131.247 kcal (2) G-P(sol) polarization free energy of solvation -30.480 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 100.767 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.149 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.629 kcal (6) G-S(sol) free energy of system = (1) + (5) 92.618 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.02 seconds