Wall clock time and date at job start Fri Jan 17 2020 00:06:09 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 C 1.53002 * 1 3 3 N 1.46907 * 109.47034 * 2 1 4 4 H 1.00899 * 109.46717 * 305.85336 * 3 2 1 5 5 H 1.00903 * 109.47069 * 185.85512 * 3 2 1 6 6 C 1.46894 * 109.47170 * 65.85371 * 3 2 1 7 7 C 1.50707 * 109.47253 * 180.02562 * 6 3 2 8 8 C 1.38351 * 119.93357 * 89.99667 * 7 6 3 9 9 C 1.38396 * 120.23952 * 180.02562 * 8 7 6 10 10 C 1.37952 * 120.12214 * 0.27495 * 9 8 7 11 11 C 1.39411 * 119.87697 * 359.43457 * 10 9 8 12 Xx 1.57003 * 120.12403 * 180.29578 * 11 10 9 13 12 O 1.42000 * 119.99925 * 180.27268 * 12 11 10 14 13 O 1.41999 * 120.00004 * 0.26720 * 12 11 10 15 14 C 1.37994 * 119.93952 * 269.98202 * 7 6 3 16 15 C 1.52996 * 109.47182 * 240.00193 * 2 1 3 17 16 C 1.50701 * 109.54213 * 173.45582 * 16 2 1 18 17 O 1.21917 * 120.00249 * 69.44018 * 17 16 2 19 18 O 1.21931 * 119.99518 * 249.43552 * 17 16 2 20 19 C 1.53172 * 109.54554 * 53.27493 * 16 2 1 21 20 C 1.53109 * 109.15753 * 183.24391 * 20 16 2 22 21 O 1.42904 * 109.48544 * 57.47622 * 21 20 16 23 22 C 1.42903 * 114.09486 * 298.88422 * 22 21 20 24 23 C 1.53096 * 109.41552 * 61.16502 * 23 22 21 25 24 H 1.09003 * 109.47225 * 59.99793 * 1 2 3 26 25 H 1.08998 * 109.47034 * 180.02562 * 1 2 3 27 26 H 1.09004 * 109.47024 * 300.00188 * 1 2 3 28 27 H 1.09002 * 109.47326 * 119.99429 * 2 1 3 29 28 H 1.09002 * 109.47253 * 60.00116 * 6 3 2 30 29 H 1.09003 * 109.47463 * 299.99625 * 6 3 2 31 30 H 1.07994 * 119.88555 * 359.97438 * 8 7 6 32 31 H 1.08000 * 119.93858 * 180.02562 * 9 8 7 33 32 H 1.08000 * 120.06343 * 179.70497 * 10 9 8 34 33 H 0.96701 * 114.00029 * 179.97438 * 13 12 11 35 34 H 0.96696 * 113.99927 * 179.97438 * 14 12 11 36 35 H 1.08000 * 120.05964 * 359.96981 * 15 7 6 37 36 H 1.09005 * 109.52435 * 303.05824 * 20 16 2 38 37 H 1.08998 * 109.52833 * 63.24968 * 20 16 2 39 38 H 1.08997 * 109.40760 * 297.49231 * 21 20 16 40 39 H 1.09005 * 109.49079 * 177.50684 * 21 20 16 41 40 H 1.08997 * 109.48796 * 301.17813 * 23 22 21 42 41 H 1.09002 * 109.48938 * 181.15010 * 23 22 21 43 42 H 1.08994 * 109.52467 * 182.48613 * 24 23 22 44 43 H 1.08997 * 109.57133 * 62.31838 * 24 23 22 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 1.5300 0.0000 0.0000 3 7 2.0197 1.3851 0.0000 4 1 1.6064 1.8878 -0.7711 5 1 3.0240 1.3867 -0.0970 6 6 1.6488 2.0355 1.2637 7 6 2.1506 3.4566 1.2635 8 6 1.3487 4.4718 0.7730 9 6 1.8033 5.7790 0.7693 10 6 3.0619 6.0756 1.2500 11 6 3.8717 5.0574 1.7510 12 8 6.1273 4.3494 2.8102 13 8 5.7715 6.7297 2.3032 14 6 3.4087 3.7428 1.7527 15 6 2.0400 -0.7212 -1.2492 16 6 3.5383 -0.5835 -1.3344 17 8 4.2503 -1.1621 -0.5315 18 8 4.0384 0.1066 -2.2065 19 6 1.3971 -0.1046 -2.4953 20 6 1.8503 -0.8843 -3.7326 21 8 1.4984 -2.2613 -3.5836 22 6 2.1098 -2.9016 -2.4619 23 6 1.6653 -2.2045 -1.1733 24 1 -0.3634 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5139 0.8900 27 1 1.8934 -0.5137 0.8900 28 1 2.0952 1.4924 2.0967 29 1 0.5638 2.0338 1.3686 30 1 0.3648 4.2434 0.3909 31 1 1.1732 6.5677 0.3857 32 1 3.4176 7.0953 1.2422 33 1 6.9892 4.6506 3.1289 34 1 6.6623 6.8353 2.6643 35 1 4.0335 2.9496 2.1360 36 1 0.3117 -0.1585 -2.4097 37 1 1.7049 0.9370 -2.5866 38 1 2.9311 -0.7950 -3.8411 39 1 1.3612 -0.4779 -4.6179 40 1 3.1941 -2.8387 -2.5537 41 1 1.8078 -3.9485 -2.4315 42 1 2.1649 -2.6632 -0.3201 43 1 0.5857 -2.3021 -1.0592 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 REAL300018418463.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:06:09 Heat of formation + Delta-G solvation = 47.552330 kcal Electronic energy + Delta-G solvation = -27380.452378 eV Core-core repulsion = 23357.977280 eV Total energy + Delta-G solvation = -4022.475098 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 = 0.84 seconds Orbital eigenvalues (eV) -43.40726 -41.49329 -39.95183 -38.20106 -35.90533 -34.40436 -33.79278 -33.27303 -32.76993 -32.64661 -31.77582 -31.39003 -28.90455 -26.85856 -24.80385 -24.54992 -23.84649 -23.39355 -22.24481 -20.63274 -19.50888 -18.83411 -18.39758 -18.06281 -17.49884 -16.92741 -16.85431 -16.49880 -16.30180 -15.79076 -15.72514 -15.62135 -15.47516 -15.14241 -15.05881 -14.91700 -14.83463 -14.48827 -14.40801 -14.13649 -13.93902 -13.53652 -13.44684 -13.21632 -13.14305 -12.77713 -12.07206 -11.54116 -11.48198 -11.41465 -11.30806 -11.27102 -11.17058 -10.33180 -10.09683 -9.53334 -9.38095 -8.95963 -6.42235 -3.31839 -1.37773 -1.08414 0.16134 1.29623 1.60995 2.03860 2.05000 2.41216 2.50883 2.57110 2.71747 2.82061 2.91665 2.98472 3.07352 3.17413 3.18300 3.31076 3.40317 3.57957 3.68483 3.70204 3.87240 3.88685 3.94055 4.02703 4.06606 4.17215 4.22041 4.23596 4.31963 4.33973 4.46684 4.63583 4.81070 4.88476 4.93196 5.03564 5.18641 5.23565 5.40546 6.32440 6.50758 6.51290 8.58849 8.89862 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.183 4.183 2 C 0.049 3.951 3 N -0.505 5.505 4 H 0.421 0.579 5 H 0.439 0.561 6 C 0.043 3.957 7 C -0.118 4.118 8 C -0.087 4.087 9 C -0.072 4.072 10 C -0.081 4.081 11 C 0.303 3.697 12 O -0.638 6.638 13 O -0.645 6.645 14 C -0.087 4.087 15 C -0.157 4.157 16 C 0.480 3.520 17 O -0.664 6.664 18 O -0.666 6.666 19 C -0.134 4.134 20 C 0.057 3.943 21 O -0.386 6.386 22 C 0.062 3.938 23 C -0.122 4.122 24 H 0.083 0.917 25 H 0.106 0.894 26 H 0.075 0.925 27 H 0.140 0.860 28 H 0.147 0.853 29 H 0.151 0.849 30 H 0.162 0.838 31 H 0.175 0.825 32 H 0.178 0.822 33 H 0.345 0.655 34 H 0.343 0.657 35 H 0.178 0.822 36 H 0.068 0.932 37 H 0.066 0.934 38 H 0.081 0.919 39 H 0.088 0.912 40 H 0.059 0.941 41 H 0.094 0.906 42 H 0.085 0.915 43 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.954 7.991 5.382 18.637 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 -0.240 4.240 2 C -0.053 4.053 3 N 0.001 4.999 4 H 0.254 0.746 5 H 0.274 0.726 6 C -0.079 4.079 7 C -0.119 4.119 8 C -0.105 4.105 9 C -0.090 4.090 10 C -0.099 4.099 11 C 0.290 3.710 12 O -0.467 6.467 13 O -0.474 6.474 14 C -0.105 4.105 15 C -0.160 4.160 16 C 0.312 3.688 17 O -0.578 6.578 18 O -0.581 6.581 19 C -0.172 4.172 20 C -0.020 4.020 21 O -0.305 6.305 22 C -0.015 4.015 23 C -0.161 4.161 24 H 0.102 0.898 25 H 0.124 0.876 26 H 0.093 0.907 27 H 0.158 0.842 28 H 0.165 0.835 29 H 0.168 0.832 30 H 0.180 0.820 31 H 0.192 0.808 32 H 0.196 0.804 33 H 0.181 0.819 34 H 0.179 0.821 35 H 0.196 0.804 36 H 0.087 0.913 37 H 0.085 0.915 38 H 0.099 0.901 39 H 0.106 0.894 40 H 0.077 0.923 41 H 0.113 0.887 42 H 0.104 0.896 43 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges -17.116 7.454 4.974 19.320 hybrid contribution 2.189 0.781 0.791 2.455 sum -14.927 8.235 5.765 17.997 Atomic orbital electron populations 1.22545 0.90531 1.07197 1.03715 1.23327 0.97998 0.78169 1.05780 1.44634 1.21988 1.17118 1.16144 0.74621 0.72599 1.22559 1.06879 0.90821 0.87613 1.19350 0.92239 0.94976 1.05301 1.21665 1.00605 0.92158 0.96074 1.21380 0.91781 0.97891 0.97941 1.21956 0.90413 1.02982 0.94507 1.28596 0.56087 0.90740 0.95596 1.93434 1.35472 1.30166 1.87603 1.93448 1.35223 1.31239 1.87479 1.21510 0.94148 0.96649 0.98163 1.22729 1.05509 0.96857 0.90895 1.18191 0.84869 0.81714 0.84041 1.90823 1.62182 1.55443 1.49358 1.90798 1.75294 1.49458 1.42577 1.22122 0.99242 0.99888 0.95929 1.22641 1.02425 0.80923 0.96010 1.87880 1.71025 1.23845 1.47749 1.22513 0.98144 0.96336 0.84529 1.21973 1.00871 0.92674 1.00533 0.89806 0.87554 0.90659 0.84214 0.83537 0.83156 0.82031 0.80815 0.80446 0.81896 0.82099 0.80436 0.91348 0.91519 0.90128 0.89401 0.92287 0.88742 0.89617 0.91311 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 C -0.18 1.95 8.23 37.16 0.31 2.26 16 2 C 0.05 -0.38 1.83 -67.71 -0.12 -0.51 16 3 N -0.51 5.65 1.50 -107.99 -0.16 5.48 16 4 H 0.42 -5.70 7.23 -39.29 -0.28 -5.98 16 5 H 0.44 -3.38 7.16 -39.29 -0.28 -3.66 16 6 C 0.04 -0.62 5.23 -4.98 -0.03 -0.64 16 7 C -0.12 1.36 5.35 -104.67 -0.56 0.80 16 8 C -0.09 1.09 9.70 -39.48 -0.38 0.71 16 9 C -0.07 0.75 10.03 -39.63 -0.40 0.36 16 10 C -0.08 0.51 9.75 -39.25 -0.38 0.13 16 11 C 0.30 -0.95 9.80 -38.72 -0.38 -1.33 16 12 O -0.64 -3.57 17.25 -57.73 -1.00 -4.57 16 13 O -0.64 -3.43 17.25 -57.73 -1.00 -4.43 16 14 C -0.09 0.59 9.40 -39.25 -0.37 0.22 16 15 C -0.16 0.06 0.32 -155.48 -0.05 0.01 16 16 C 0.48 3.66 3.72 36.01 0.13 3.80 16 17 O -0.66 -8.34 17.52 -20.22 -0.35 -8.69 16 18 O -0.67 -7.53 15.15 -20.24 -0.31 -7.84 16 19 C -0.13 0.17 3.82 -26.59 -0.10 0.07 16 20 C 0.06 0.20 6.56 37.21 0.24 0.45 16 21 O -0.39 -1.96 10.77 -35.23 -0.38 -2.34 16 22 C 0.06 0.27 6.62 37.21 0.25 0.51 16 23 C -0.12 -0.12 4.64 -26.59 -0.12 -0.24 16 24 H 0.08 -0.93 6.27 -51.93 -0.33 -1.26 16 25 H 0.11 -0.93 6.55 -51.93 -0.34 -1.27 16 26 H 0.07 -1.03 6.43 -51.93 -0.33 -1.37 16 27 H 0.14 -1.07 8.07 -51.93 -0.42 -1.49 16 28 H 0.15 -2.14 8.05 -51.93 -0.42 -2.56 16 29 H 0.15 -2.64 6.25 -51.93 -0.32 -2.97 16 30 H 0.16 -2.61 8.06 -52.49 -0.42 -3.03 16 31 H 0.17 -2.22 8.06 -52.49 -0.42 -2.64 16 32 H 0.18 -0.99 7.77 -52.49 -0.41 -1.40 16 33 H 0.34 1.16 8.90 45.56 0.41 1.56 16 34 H 0.34 1.05 8.90 45.56 0.41 1.46 16 35 H 0.18 -1.07 7.77 -52.49 -0.41 -1.48 16 36 H 0.07 -0.27 6.16 -51.93 -0.32 -0.59 16 37 H 0.07 -0.20 6.86 -51.93 -0.36 -0.56 16 38 H 0.08 0.60 6.17 -51.93 -0.32 0.28 16 39 H 0.09 0.15 8.14 -51.93 -0.42 -0.27 16 40 H 0.06 0.46 7.38 -51.93 -0.38 0.08 16 41 H 0.09 0.23 8.14 -51.93 -0.42 -0.19 16 42 H 0.09 0.16 7.88 -51.93 -0.41 -0.24 16 43 H 0.07 -0.13 6.49 -51.93 -0.34 -0.46 16 LS Contribution 337.15 15.07 5.08 5.08 Total: 0.00 -32.15 337.15 -6.63 -38.78 By element: Atomic # 1 Polarization: -21.51 SS G_CDS: -6.55 Total: -28.06 kcal Atomic # 6 Polarization: 8.55 SS G_CDS: -1.97 Total: 6.58 kcal Atomic # 7 Polarization: 5.65 SS G_CDS: -0.16 Total: 5.48 kcal Atomic # 8 Polarization: -24.83 SS G_CDS: -3.03 Total: -27.86 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -32.15 -6.63 -38.78 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. REAL300018418463.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 86.332 kcal (2) G-P(sol) polarization free energy of solvation -32.151 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 54.181 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.628 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.779 kcal (6) G-S(sol) free energy of system = (1) + (5) 47.552 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.84 seconds