Wall clock time and date at job start Thu Jan 16 2020 23:56:49 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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=WATER 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 23:56:49 Heat of formation + Delta-G solvation = 57.906341 kcal Electronic energy + Delta-G solvation = -26083.073926 eV Core-core repulsion = 21987.444628 eV Total energy + Delta-G solvation = -4095.629298 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 = 0.96 seconds Orbital eigenvalues (eV) -42.63547 -41.16866 -40.55843 -38.75032 -38.23049 -35.20661 -33.94539 -33.19161 -32.93795 -32.59394 -32.29468 -31.27671 -28.57635 -27.84856 -26.82870 -24.41259 -23.79671 -23.07491 -22.58210 -21.10152 -19.61514 -19.47162 -18.20639 -17.70659 -17.22921 -16.99791 -16.79971 -16.68486 -16.64540 -16.24674 -16.08254 -15.90313 -15.70565 -15.30598 -15.26264 -14.99173 -14.94458 -14.59462 -14.38899 -13.89417 -13.68301 -13.60777 -13.42324 -12.87152 -12.75105 -12.65613 -12.11959 -11.87699 -11.38589 -11.27932 -10.92561 -10.78280 -10.55009 -10.45759 -10.33588 -10.27554 -9.65674 -9.27059 -6.65776 -2.91065 -0.94740 -0.42225 0.05106 0.35247 1.04424 1.85615 2.21454 2.53382 2.60099 2.73417 2.77635 2.92031 3.09099 3.20846 3.27519 3.44529 3.53149 3.73001 3.80147 3.91555 4.02245 4.06161 4.21037 4.23502 4.26940 4.34634 4.35064 4.43412 4.46262 4.55189 4.57595 4.59588 4.71349 4.73199 4.89379 4.91349 5.02607 5.18140 5.29097 5.36714 5.64125 6.30967 6.35966 6.49126 7.82604 8.01157 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.019 3.981 2 O -0.338 6.338 3 C 0.112 3.888 4 C -0.207 4.207 5 C -0.077 4.077 6 C -0.161 4.161 7 C -0.064 4.064 8 C 0.038 3.962 9 N -0.467 5.467 10 H 0.445 0.555 11 H 0.432 0.568 12 C 0.041 3.959 13 C -0.101 4.101 14 C -0.008 4.008 15 C -0.108 4.108 16 C 0.333 3.667 17 O -0.740 6.740 18 O -0.750 6.750 19 C -0.115 4.115 20 C -0.024 4.024 21 C 0.484 3.516 22 O -0.690 6.690 23 O -0.705 6.705 24 C -0.137 4.137 25 H 0.114 0.886 26 H 0.071 0.929 27 H 0.059 0.941 28 H 0.144 0.856 29 H 0.152 0.848 30 H 0.154 0.846 31 H 0.178 0.822 32 H 0.144 0.856 33 H 0.185 0.815 34 H 0.235 0.765 35 H 0.181 0.819 36 H 0.335 0.665 37 H 0.333 0.667 38 H 0.168 0.832 39 H 0.198 0.802 40 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.994 -5.240 8.548 11.681 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 -0.075 4.075 2 O -0.252 6.252 3 C 0.067 3.933 4 C -0.226 4.226 5 C -0.094 4.094 6 C -0.179 4.179 7 C -0.065 4.065 8 C -0.069 4.069 9 N 0.038 4.962 10 H 0.282 0.718 11 H 0.267 0.733 12 C -0.080 4.080 13 C -0.102 4.102 14 C -0.025 4.025 15 C -0.125 4.125 16 C 0.327 3.673 17 O -0.572 6.572 18 O -0.582 6.582 19 C -0.133 4.133 20 C -0.042 4.042 21 C 0.319 3.681 22 O -0.607 6.607 23 O -0.618 6.618 24 C -0.156 4.156 25 H 0.132 0.868 26 H 0.090 0.910 27 H 0.078 0.922 28 H 0.161 0.839 29 H 0.170 0.830 30 H 0.171 0.829 31 H 0.195 0.805 32 H 0.162 0.838 33 H 0.202 0.798 34 H 0.252 0.748 35 H 0.198 0.802 36 H 0.170 0.830 37 H 0.168 0.832 38 H 0.186 0.814 39 H 0.215 0.785 40 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges -6.049 -6.736 7.044 11.471 hybrid contribution 0.247 2.549 1.520 2.978 sum -5.802 -4.187 8.564 11.160 Atomic orbital electron populations 1.23328 0.76413 1.05522 1.02269 1.86066 1.23428 1.27160 1.88534 1.19246 0.92686 0.84946 0.96435 1.21645 1.01392 0.92424 1.07127 1.21245 0.94847 0.97760 0.95584 1.21157 0.94593 0.97943 1.04234 1.19002 0.92150 0.93458 1.01918 1.22961 0.93855 0.94031 0.96031 1.43727 1.15639 1.18281 1.18580 0.71799 0.73344 1.22746 0.77546 1.02067 1.05649 1.20177 1.01722 0.94118 0.94177 1.21901 0.93203 0.98156 0.89289 1.22128 0.99022 0.85194 1.06197 1.29104 1.02605 0.62327 0.73250 1.93366 1.93163 1.32368 1.38284 1.93393 1.93337 1.38469 1.33003 1.21926 1.00135 1.04467 0.86731 1.21707 0.93585 0.88106 1.00756 1.18493 0.79205 0.83865 0.86545 1.90740 1.50211 1.34344 1.85450 1.90896 1.66959 1.55650 1.48302 1.20320 0.91809 0.98679 1.04794 0.86799 0.91019 0.92213 0.83870 0.82995 0.82862 0.80520 0.83788 0.79772 0.74837 0.80166 0.83006 0.83189 0.81430 0.78508 0.84627 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 0.02 -0.10 9.81 113.37 1.11 1.01 16 2 O -0.34 -0.60 10.50 -92.39 -0.97 -1.57 16 3 C 0.11 0.02 6.69 22.51 0.15 0.17 16 4 C -0.21 0.74 9.04 22.36 0.20 0.94 16 5 C -0.08 0.55 10.04 22.25 0.22 0.77 16 6 C -0.16 1.59 9.30 22.28 0.21 1.79 16 7 C -0.06 0.49 4.74 -19.88 -0.09 0.40 16 8 C 0.04 -0.49 2.53 43.42 0.11 -0.38 16 9 N -0.47 13.31 1.25 -503.39 -0.63 12.68 16 10 H 0.45 -17.57 8.59 -89.69 -0.77 -18.34 16 11 H 0.43 -12.26 6.72 -89.70 -0.60 -12.86 16 12 C 0.04 -1.18 5.11 85.56 0.44 -0.75 16 13 C -0.10 2.83 5.36 -19.80 -0.11 2.73 16 14 C -0.01 0.24 9.68 22.24 0.22 0.46 16 15 C -0.11 1.77 9.75 22.48 0.22 1.99 16 16 C 0.33 -1.83 9.80 22.82 0.22 -1.61 16 17 O -0.74 -12.53 17.25 -127.47 -2.20 -14.73 16 18 O -0.75 -14.14 17.25 -127.47 -2.20 -16.34 16 19 C -0.12 1.35 9.75 22.48 0.22 1.57 16 20 C -0.02 0.51 9.68 22.24 0.22 0.73 16 21 C 0.48 4.21 7.00 71.23 0.50 4.71 16 22 O -0.69 -7.62 14.79 19.04 0.28 -7.34 16 23 O -0.70 -17.80 17.87 19.06 0.34 -17.46 16 24 C -0.14 0.25 9.61 22.37 0.21 0.46 16 25 H 0.11 -0.89 8.14 -2.39 -0.02 -0.91 16 26 H 0.07 -0.61 7.66 -2.39 -0.02 -0.63 16 27 H 0.06 -0.35 7.66 -2.39 -0.02 -0.36 16 28 H 0.14 -0.95 6.30 -2.91 -0.02 -0.97 16 29 H 0.15 -1.74 8.06 -2.91 -0.02 -1.77 16 30 H 0.15 -2.66 6.73 -2.91 -0.02 -2.68 16 31 H 0.18 -3.31 7.95 -2.39 -0.02 -3.33 16 32 H 0.14 -2.71 5.59 -2.39 -0.01 -2.72 16 33 H 0.18 -6.72 8.05 -2.39 -0.02 -6.74 16 34 H 0.24 -9.25 8.06 -2.91 -0.02 -9.27 16 35 H 0.18 -2.55 7.77 -2.91 -0.02 -2.57 16 36 H 0.33 4.86 8.90 -74.06 -0.66 4.20 16 37 H 0.33 5.31 8.90 -74.05 -0.66 4.65 16 38 H 0.17 -1.24 7.77 -2.91 -0.02 -1.26 16 39 H 0.20 -4.53 8.06 -2.90 -0.02 -4.55 16 40 H 0.14 -0.29 8.04 -2.91 -0.02 -0.31 16 Total: 0.00 -85.89 345.75 -4.30 -90.19 By element: Atomic # 1 Polarization: -57.44 SS G_CDS: -2.98 Total: -60.42 kcal Atomic # 6 Polarization: 10.94 SS G_CDS: 4.05 Total: 14.99 kcal Atomic # 7 Polarization: 13.31 SS G_CDS: -0.63 Total: 12.68 kcal Atomic # 8 Polarization: -52.70 SS G_CDS: -4.74 Total: -57.44 kcal Total: -85.89 -4.30 -90.19 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 148.100 kcal (2) G-P(sol) polarization free energy of solvation -85.890 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 62.210 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.303 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.194 kcal (6) G-S(sol) free energy of system = (1) + (5) 57.906 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds