Wall clock time and date at job start Thu Jan 16 2020 23:56:50 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 O 1.42903 * 1 3 3 C 1.35897 * 116.99740 * 2 1 4 4 C 1.38714 * 120.06095 * 0.02562 * 3 2 1 5 5 C 1.38160 * 119.94639 * 179.97438 * 4 3 2 6 6 C 1.38249 * 120.05457 * 359.72433 * 5 4 3 7 7 C 1.38290 * 120.11160 * 0.54908 * 6 5 4 8 8 C 1.50699 * 119.97457 * 179.72085 * 7 6 5 9 9 N 1.46905 * 109.46705 * 39.72793 * 8 7 6 10 10 H 1.00904 * 109.47047 * 55.00127 * 9 8 7 11 11 H 1.00897 * 109.47196 * 294.99916 * 9 8 7 12 12 C 1.46902 * 109.47071 * 174.99848 * 9 8 7 13 13 C 1.50696 * 109.47055 * 179.97438 * 12 9 8 14 14 C 1.38372 * 119.87624 * 90.00103 * 13 12 9 15 15 C 1.37974 * 120.12217 * 179.97438 * 14 13 12 16 16 C 1.39386 * 119.87591 * 0.02562 * 15 14 13 17 Xx 1.57007 * 120.11998 * 179.97438 * 16 15 14 18 17 O 1.41999 * 120.00120 * 0.02562 * 17 16 15 19 18 O 1.42000 * 119.99657 * 179.97438 * 17 16 15 20 19 C 1.39393 * 119.76082 * 0.25305 * 16 15 14 21 20 C 1.37971 * 119.86936 * 359.51307 * 20 16 15 22 21 C 1.50694 * 109.47238 * 279.73114 * 8 7 6 23 22 O 1.21924 * 120.00157 * 119.99578 * 22 8 7 24 23 O 1.21918 * 120.00117 * 299.99685 * 22 8 7 25 24 C 1.38122 * 120.05555 * 359.45209 * 7 6 5 26 25 H 1.08997 * 109.47202 * 179.97438 * 1 2 3 27 26 H 1.09001 * 109.47520 * 300.00089 * 1 2 3 28 27 H 1.09004 * 109.46884 * 59.99926 * 1 2 3 29 28 H 1.08003 * 120.02408 * 359.95629 * 4 3 2 30 29 H 1.07995 * 119.97223 * 180.02562 * 5 4 3 31 30 H 1.08000 * 119.94468 * 180.29274 * 6 5 4 32 31 H 1.08995 * 109.47076 * 159.72191 * 8 7 6 33 32 H 1.09000 * 109.46885 * 60.00194 * 12 9 8 34 33 H 1.08999 * 109.46920 * 300.00556 * 12 9 8 35 34 H 1.07999 * 119.94101 * 0.02562 * 14 13 12 36 35 H 1.08002 * 120.06104 * 179.97438 * 15 14 13 37 36 H 0.96692 * 114.00189 * 180.02562 * 18 17 16 38 37 H 0.96708 * 113.99780 * 179.97438 * 19 17 16 39 38 H 1.07997 * 120.06280 * 179.74775 * 20 16 15 40 39 H 1.08011 * 119.93633 * 180.23315 * 21 20 16 41 40 H 1.07998 * 120.02823 * 180.25188 * 25 7 6 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 8 1.4290 0.0000 0.0000 3 6 2.0459 1.2109 0.0000 4 6 1.2916 2.3750 0.0005 5 6 1.9213 3.6048 0.0011 6 6 3.3019 3.6758 0.0068 7 6 4.0562 2.5167 0.0006 8 6 5.5611 2.5977 0.0005 9 7 5.9930 3.6832 0.8913 10 1 5.5976 3.5426 1.8090 11 1 5.6780 4.5674 0.5212 12 6 7.4590 3.6857 0.9849 13 6 7.9021 4.7996 1.8981 14 6 8.0461 4.5632 3.2539 15 6 8.4520 5.5792 4.0945 16 6 8.7165 6.8456 3.5759 17 8 9.3274 7.7663 5.9190 18 8 9.4474 9.2951 3.9961 19 6 8.5641 7.0797 2.2102 20 6 8.1624 6.0551 1.3781 21 6 6.0493 2.8717 -1.3985 22 8 6.6971 3.8779 -1.6320 23 8 5.7966 2.0873 -2.2970 24 6 3.4316 1.2848 0.0000 25 1 -0.3633 -1.0276 -0.0005 26 1 -0.3634 0.5138 0.8900 27 1 -0.3633 0.5139 -0.8900 28 1 0.2130 2.3200 0.0002 29 1 1.3344 4.5114 0.0019 30 1 3.7923 4.6380 0.0120 31 1 5.9758 1.6529 0.3517 32 1 7.8860 3.8375 -0.0064 33 1 7.7992 2.7304 1.3846 34 1 7.8413 3.5815 3.6546 35 1 8.5638 5.3937 5.1526 36 1 9.6146 8.5400 6.4228 37 1 9.7249 9.9432 4.6580 38 1 8.7638 8.0601 1.8037 39 1 8.0476 6.2343 0.3192 40 1 4.0211 0.3799 -0.0007 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 REAL300018346599.mol2 41 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 23:56:50 Heat of formation + Delta-G solvation = 88.519594 kcal Electronic energy + Delta-G solvation = -26081.746436 eV Core-core repulsion = 21987.444628 eV Total energy + Delta-G solvation = -4094.301808 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 2.85 seconds Orbital eigenvalues (eV) -43.02896 -41.43319 -40.74449 -38.53543 -38.48214 -34.73774 -34.22275 -33.34407 -33.14675 -32.57205 -32.56447 -31.50963 -28.79546 -28.14189 -27.30671 -24.86762 -24.02293 -23.40321 -22.84242 -21.35971 -19.91026 -19.81452 -18.64903 -17.91341 -17.49680 -17.30781 -17.13374 -16.96646 -16.84506 -16.80024 -16.06374 -15.86706 -15.65951 -15.62877 -15.10169 -15.03236 -15.00423 -14.87631 -14.62051 -14.24880 -14.17231 -13.87870 -13.77442 -13.18560 -13.11326 -12.99711 -12.32089 -12.08718 -11.41434 -11.26531 -11.22624 -11.19870 -10.48215 -10.04777 -9.96058 -9.81364 -9.56870 -9.36934 -6.37881 -3.23624 -1.29130 -0.90240 -0.16893 0.16687 0.50243 1.41191 1.88409 2.10236 2.28131 2.41175 2.54601 2.55658 2.68479 2.75342 2.88976 2.94825 3.10071 3.23813 3.45688 3.57878 3.66331 3.73554 3.78814 3.83560 3.88261 3.95071 3.95308 3.99103 4.03027 4.08427 4.19474 4.23630 4.33827 4.38278 4.44264 4.48770 4.71181 4.96491 5.09607 5.15091 5.39867 6.19272 6.38144 6.56787 8.14182 8.40893 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.025 3.975 2 O -0.313 6.313 3 C 0.139 3.861 4 C -0.199 4.199 5 C -0.067 4.067 6 C -0.164 4.164 7 C -0.060 4.060 8 C -0.007 4.007 9 N -0.481 5.481 10 H 0.410 0.590 11 H 0.426 0.574 12 C 0.035 3.965 13 C -0.139 4.139 14 C -0.057 4.057 15 C -0.110 4.110 16 C 0.328 3.672 17 O -0.656 6.656 18 O -0.649 6.649 19 C -0.107 4.107 20 C -0.044 4.044 21 C 0.500 3.500 22 O -0.668 6.668 23 O -0.619 6.619 24 C -0.117 4.117 25 H 0.105 0.895 26 H 0.057 0.943 27 H 0.059 0.941 28 H 0.134 0.866 29 H 0.133 0.867 30 H 0.120 0.880 31 H 0.143 0.857 32 H 0.176 0.824 33 H 0.136 0.864 34 H 0.170 0.830 35 H 0.178 0.822 36 H 0.340 0.660 37 H 0.341 0.659 38 H 0.180 0.820 39 H 0.180 0.820 40 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.544 -1.931 8.705 10.008 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 -0.070 4.070 2 O -0.226 6.226 3 C 0.093 3.907 4 C -0.217 4.217 5 C -0.085 4.085 6 C -0.183 4.183 7 C -0.061 4.061 8 C -0.112 4.112 9 N 0.029 4.971 10 H 0.240 0.760 11 H 0.260 0.740 12 C -0.087 4.087 13 C -0.140 4.140 14 C -0.075 4.075 15 C -0.127 4.127 16 C 0.316 3.684 17 O -0.486 6.486 18 O -0.478 6.478 19 C -0.125 4.125 20 C -0.062 4.062 21 C 0.329 3.671 22 O -0.584 6.584 23 O -0.526 6.526 24 C -0.136 4.136 25 H 0.123 0.877 26 H 0.076 0.924 27 H 0.078 0.922 28 H 0.152 0.848 29 H 0.151 0.849 30 H 0.138 0.862 31 H 0.160 0.840 32 H 0.194 0.806 33 H 0.154 0.846 34 H 0.187 0.813 35 H 0.195 0.805 36 H 0.176 0.824 37 H 0.177 0.823 38 H 0.197 0.803 39 H 0.197 0.803 40 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges -4.567 -3.397 7.196 9.175 hybrid contribution 0.013 1.976 1.890 2.734 sum -4.553 -1.421 9.086 10.262 Atomic orbital electron populations 1.23156 0.77615 1.04627 1.01584 1.86114 1.21962 1.26356 1.88135 1.18957 0.92068 0.84624 0.95033 1.21411 1.00707 0.92283 1.07329 1.20885 0.93999 0.97517 0.96071 1.20725 0.94696 0.96773 1.06072 1.18903 0.91315 0.93862 1.02041 1.24249 0.95253 0.91040 1.00702 1.44085 1.15454 1.19930 1.17680 0.75956 0.74002 1.22762 0.77991 1.00429 1.07482 1.20118 1.04635 0.95243 0.94011 1.21233 0.97306 0.98161 0.90792 1.21652 0.98956 0.87090 1.05036 1.28956 0.96424 0.67444 0.75585 1.93446 1.93213 1.31113 1.30781 1.93456 1.93258 1.32140 1.28929 1.21770 0.99009 1.03562 0.88123 1.21459 0.95040 0.88806 1.00870 1.17824 0.80312 0.85393 0.83544 1.90770 1.50099 1.34269 1.83298 1.90929 1.64660 1.53727 1.43287 1.20110 0.91719 0.97774 1.04032 0.87704 0.92393 0.92248 0.84786 0.84913 0.86219 0.83957 0.80642 0.84618 0.81287 0.80507 0.82366 0.82272 0.80332 0.80274 0.84281 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 46. 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 0.03 -0.06 9.81 101.05 0.99 0.93 16 2 O -0.31 -0.25 10.50 -19.42 -0.20 -0.45 16 3 C 0.14 0.05 6.69 -39.21 -0.26 -0.21 16 4 C -0.20 0.24 9.04 -39.43 -0.36 -0.12 16 5 C -0.07 0.15 10.04 -39.61 -0.40 -0.24 16 6 C -0.16 0.51 9.30 -39.56 -0.37 0.14 16 7 C -0.06 0.13 4.74 -104.65 -0.50 -0.36 16 8 C -0.01 0.03 2.53 -70.02 -0.18 -0.15 16 9 N -0.48 5.23 1.25 -110.46 -0.14 5.09 16 10 H 0.41 -6.31 8.59 -39.29 -0.34 -6.64 16 11 H 0.43 -4.67 6.72 -39.29 -0.26 -4.93 16 12 C 0.03 -0.37 5.11 -4.98 -0.03 -0.40 16 13 C -0.14 1.47 5.36 -104.53 -0.56 0.91 16 14 C -0.06 0.60 9.68 -39.63 -0.38 0.22 16 15 C -0.11 0.71 9.75 -39.25 -0.38 0.33 16 16 C 0.33 -0.94 9.80 -38.72 -0.38 -1.32 16 17 O -0.66 -3.49 17.25 -57.73 -1.00 -4.48 16 18 O -0.65 -3.59 17.25 -57.73 -1.00 -4.59 16 19 C -0.11 0.58 9.75 -39.25 -0.38 0.20 16 20 C -0.04 0.37 9.68 -39.63 -0.38 -0.01 16 21 C 0.50 2.68 7.00 36.00 0.25 2.93 16 22 O -0.67 -4.38 14.79 -20.23 -0.30 -4.68 16 23 O -0.62 -7.70 17.87 -20.22 -0.36 -8.06 16 24 C -0.12 0.02 9.61 -39.43 -0.38 -0.36 16 25 H 0.10 -0.41 8.14 -51.93 -0.42 -0.83 16 26 H 0.06 -0.23 7.66 -51.93 -0.40 -0.63 16 27 H 0.06 -0.18 7.66 -51.93 -0.40 -0.57 16 28 H 0.13 -0.39 6.30 -52.48 -0.33 -0.72 16 29 H 0.13 -0.56 8.06 -52.49 -0.42 -0.99 16 30 H 0.12 -0.73 6.73 -52.49 -0.35 -1.08 16 31 H 0.14 -0.90 7.95 -51.93 -0.41 -1.31 16 32 H 0.18 -1.16 5.59 -51.93 -0.29 -1.45 16 33 H 0.14 -1.79 8.05 -51.93 -0.42 -2.21 16 34 H 0.17 -2.38 8.06 -52.49 -0.42 -2.80 16 35 H 0.18 -1.04 7.77 -52.49 -0.41 -1.44 16 36 H 0.34 1.05 8.90 45.56 0.41 1.45 16 37 H 0.34 1.09 8.90 45.56 0.41 1.49 16 38 H 0.18 -0.82 7.77 -52.49 -0.41 -1.23 16 39 H 0.18 -1.67 8.06 -52.48 -0.42 -2.10 16 40 H 0.14 -0.08 8.04 -52.49 -0.42 -0.51 16 LS Contribution 345.75 15.07 5.21 5.21 Total: 0.00 -29.19 345.75 -6.79 -35.98 By element: Atomic # 1 Polarization: -21.18 SS G_CDS: -5.32 Total: -26.50 kcal Atomic # 6 Polarization: 6.17 SS G_CDS: -3.69 Total: 2.48 kcal Atomic # 7 Polarization: 5.23 SS G_CDS: -0.14 Total: 5.09 kcal Atomic # 8 Polarization: -19.41 SS G_CDS: -2.86 Total: -22.27 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -29.19 -6.79 -35.98 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. REAL300018346599.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 124.501 kcal (2) G-P(sol) polarization free energy of solvation -29.187 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.314 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.794 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.982 kcal (6) G-S(sol) free energy of system = (1) + (5) 88.520 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.85 seconds