Wall clock time and date at job start Fri Jan 17 2020 01:20:52 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 O 2 2 C 1.21926 * 1 3 3 O 1.21921 * 120.00007 * 2 1 4 4 C 1.50700 * 119.99951 * 180.02562 * 2 1 3 5 5 C 1.52996 * 112.82646 * 9.66461 * 4 2 1 6 6 N 1.46903 * 109.46969 * 50.33103 * 5 4 2 7 7 H 1.00899 * 109.47053 * 60.00515 * 6 5 4 8 8 H 1.00899 * 109.47628 * 300.00483 * 6 5 4 9 9 C 1.46899 * 109.47083 * 179.97438 * 6 5 4 10 10 C 1.50695 * 109.47048 * 180.02562 * 9 6 5 11 11 C 1.38347 * 119.93984 * 90.00700 * 10 9 6 12 12 C 1.38394 * 120.25067 * 179.97438 * 11 10 9 13 13 C 1.37949 * 120.11684 * 0.27905 * 12 11 10 14 14 C 1.39407 * 119.87988 * 359.46602 * 13 12 11 15 Xx 1.56995 * 120.12468 * 180.25191 * 14 13 12 16 15 O 1.42000 * 120.00476 * 180.27592 * 15 14 13 17 16 O 1.41999 * 120.00100 * 0.27984 * 15 14 13 18 17 C 1.38003 * 119.94368 * 270.02465 * 10 9 6 19 18 C 1.53951 * 113.57809 * 140.75725 * 4 2 1 20 19 C 1.53165 * 86.69300 * 139.37201 * 19 4 2 21 20 C 1.52907 * 121.13489 * 100.81831 * 20 19 4 22 21 C 1.53947 * 86.78355 * 100.82374 * 21 20 19 23 22 C 1.52910 * 121.13749 * 209.37982 * 20 19 4 24 23 C 1.52900 * 88.03797 * 335.10047 * 20 19 4 25 24 H 1.09002 * 109.47113 * 290.33795 * 5 4 2 26 25 H 1.08998 * 109.47371 * 170.33526 * 5 4 2 27 26 H 1.09002 * 109.46735 * 60.00854 * 9 6 5 28 27 H 1.08998 * 109.47635 * 300.00654 * 9 6 5 29 28 H 1.08003 * 119.87808 * 359.97438 * 11 10 9 30 29 H 1.08002 * 119.93873 * 179.97438 * 12 11 10 31 30 H 1.07998 * 120.06154 * 179.70417 * 13 12 11 32 31 H 0.96701 * 114.00360 * 180.02562 * 16 15 14 33 32 H 0.96705 * 114.00493 * 179.97438 * 17 15 14 34 33 H 1.07994 * 120.05704 * 359.97438 * 18 10 9 35 34 H 1.09003 * 113.66147 * 253.88123 * 19 4 2 36 35 H 1.08999 * 113.66260 * 24.93791 * 19 4 2 37 36 H 1.09004 * 113.66049 * 215.29520 * 21 20 19 38 37 H 1.09001 * 113.66368 * 346.34795 * 21 20 19 39 38 H 1.09004 * 113.58156 * 270.12827 * 22 21 20 40 39 H 1.09005 * 113.65488 * 139.34549 * 22 21 20 41 40 H 1.09002 * 113.66150 * 13.64850 * 23 20 19 42 41 H 1.09001 * 113.66154 * 144.70760 * 23 20 19 43 42 H 1.09004 * 113.66231 * 270.42561 * 24 20 19 44 43 H 1.08992 * 113.66671 * 139.37174 * 24 20 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 1.0656 -2.5141 -0.2379 6 7 0.2300 -2.2743 -1.4221 7 1 0.8210 -2.1340 -2.2278 8 1 -0.3365 -1.4528 -1.2733 9 6 -0.6405 -3.4354 -1.6503 10 6 -1.4972 -3.1897 -2.8654 11 6 -1.0472 -3.5726 -4.1164 12 6 -1.8289 -3.3506 -5.2366 13 6 -3.0598 -2.7404 -5.1119 14 6 -3.5206 -2.3572 -3.8532 15 8 -5.3875 -1.2732 -2.4213 16 8 -5.7274 -1.4385 -4.8515 17 6 -2.7291 -2.5828 -2.7285 18 6 3.2270 -1.2916 -0.8932 19 6 3.9210 -2.0788 0.2225 20 6 4.1106 -3.5928 0.1217 21 6 5.5628 -3.2960 -0.2943 22 6 5.4273 -1.9585 0.4559 23 6 2.9178 -1.4712 1.2034 24 1 0.4272 -2.6657 0.6325 25 1 1.6776 -3.4016 -0.3986 26 1 -1.2789 -3.5874 -0.7800 27 1 -0.0282 -4.3227 -1.8112 28 1 -0.0822 -4.0466 -4.2192 29 1 -1.4725 -3.6512 -6.2108 30 1 -3.6670 -2.5632 -5.9873 31 1 -6.2608 -0.8579 -2.4297 32 1 -6.5728 -1.0097 -4.6602 33 1 -3.0794 -2.2844 -1.7516 34 1 3.1106 -1.8538 -1.8198 35 1 3.6421 -0.2959 -1.0494 36 1 4.0263 -4.1088 1.0782 37 1 3.5161 -4.0567 -0.6654 38 1 5.6933 -3.1810 -1.3703 39 1 6.2921 -3.9733 0.1501 40 1 5.8848 -1.1168 -0.0642 41 1 5.7131 -2.0151 1.5063 42 1 3.2461 -0.5258 1.6355 43 1 2.5544 -2.1765 1.9507 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018642131.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 01:20:52 Heat of formation + Delta-G solvation = 97.760373 kcal Electronic energy + Delta-G solvation = -25819.684050 eV Core-core repulsion = 21989.842188 eV Total energy + Delta-G solvation = -3829.841862 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 0.94 seconds Orbital eigenvalues (eV) -42.65578 -41.36106 -39.75748 -39.06828 -35.74337 -35.13193 -33.47229 -33.24352 -32.65077 -32.27697 -29.03684 -27.14788 -26.78699 -26.42021 -25.06403 -24.04214 -22.89918 -22.45530 -19.88408 -19.61522 -18.84075 -18.22441 -17.56681 -17.43986 -16.95737 -16.67848 -16.15843 -16.00838 -15.81400 -15.66680 -15.54574 -15.42308 -15.20012 -14.80863 -14.47287 -14.32063 -13.94374 -13.74009 -13.50492 -13.37782 -13.16588 -12.94910 -12.78327 -12.56577 -11.90372 -11.62421 -11.41047 -11.31041 -11.15618 -10.98003 -10.93672 -10.84217 -10.78930 -10.51706 -10.39648 -10.31249 -9.50855 -6.69845 -2.89482 -0.76696 -0.59696 1.19249 1.94533 2.47796 2.67407 2.82052 3.07240 3.11338 3.35143 3.38998 3.39849 3.50271 3.52746 3.64520 3.73596 3.78724 3.88510 3.94031 4.04424 4.10302 4.25379 4.33621 4.36055 4.49412 4.51282 4.58433 4.62100 4.66359 4.72634 4.78064 4.82411 4.83908 4.91688 4.99506 5.02723 5.12163 5.13092 5.15728 5.22050 5.33795 5.58687 5.74572 6.26429 6.44395 7.95900 8.19144 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.724 6.724 2 C 0.476 3.524 3 O -0.730 6.730 4 C -0.170 4.170 5 C 0.053 3.947 6 N -0.510 5.510 7 H 0.433 0.567 8 H 0.425 0.575 9 C 0.052 3.948 10 C -0.082 4.082 11 C -0.041 4.041 12 C -0.048 4.048 13 C -0.097 4.097 14 C 0.301 3.699 15 O -0.749 6.749 16 O -0.748 6.748 17 C -0.097 4.097 18 C -0.089 4.089 19 C -0.095 4.095 20 C -0.095 4.095 21 C -0.135 4.135 22 C -0.155 4.155 23 C -0.105 4.105 24 H 0.131 0.869 25 H 0.184 0.816 26 H 0.151 0.849 27 H 0.220 0.780 28 H 0.240 0.760 29 H 0.220 0.780 30 H 0.168 0.832 31 H 0.333 0.667 32 H 0.333 0.667 33 H 0.169 0.831 34 H 0.123 0.877 35 H 0.047 0.953 36 H 0.094 0.906 37 H 0.118 0.882 38 H 0.090 0.910 39 H 0.067 0.933 40 H 0.045 0.955 41 H 0.071 0.929 42 H 0.037 0.963 43 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.020 -24.144 -8.868 27.257 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 -0.644 6.644 2 C 0.315 3.685 3 O -0.646 6.646 4 C -0.173 4.173 5 C -0.069 4.069 6 N -0.011 5.011 7 H 0.266 0.734 8 H 0.267 0.733 9 C -0.069 4.069 10 C -0.083 4.083 11 C -0.058 4.058 12 C -0.065 4.065 13 C -0.115 4.115 14 C 0.296 3.704 15 O -0.581 6.581 16 O -0.580 6.580 17 C -0.115 4.115 18 C -0.126 4.126 19 C -0.095 4.095 20 C -0.131 4.131 21 C -0.173 4.173 22 C -0.193 4.193 23 C -0.144 4.144 24 H 0.149 0.851 25 H 0.201 0.799 26 H 0.169 0.831 27 H 0.237 0.763 28 H 0.256 0.744 29 H 0.236 0.764 30 H 0.185 0.815 31 H 0.168 0.832 32 H 0.168 0.832 33 H 0.186 0.814 34 H 0.141 0.859 35 H 0.066 0.934 36 H 0.113 0.887 37 H 0.136 0.864 38 H 0.109 0.891 39 H 0.085 0.915 40 H 0.064 0.936 41 H 0.090 0.910 42 H 0.056 0.944 43 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges 10.191 -24.672 -8.787 28.103 hybrid contribution -2.874 3.192 0.647 4.344 sum 7.317 -21.480 -8.140 24.108 Atomic orbital electron populations 1.90484 1.19160 1.90656 1.64052 1.19195 0.85853 0.88421 0.75004 1.90746 1.74555 1.37844 1.61464 1.23167 0.96397 0.96052 1.01671 1.23244 0.95141 0.99129 0.89384 1.44495 1.18710 1.19984 1.17947 0.73356 0.73340 1.22925 0.95566 0.90410 0.97968 1.19875 0.89496 1.00940 0.97987 1.22638 1.02545 0.92383 0.88276 1.22114 0.86025 0.94022 1.04327 1.22415 0.96909 0.96492 0.95664 1.28731 0.48784 0.96805 0.96113 1.93372 1.36981 1.85093 1.42633 1.93379 1.38572 1.84750 1.41315 1.22023 0.91559 0.97727 1.00220 1.22621 0.92825 0.99858 0.97279 1.22583 0.93151 0.98175 0.95632 1.22751 0.96011 0.90705 1.03678 1.22822 0.98293 0.95458 1.00688 1.22909 0.96536 0.99158 1.00659 1.22557 0.95856 1.00193 0.95753 0.85103 0.79901 0.83063 0.76324 0.74363 0.76373 0.81501 0.83230 0.83220 0.81408 0.85927 0.93368 0.88738 0.86352 0.89146 0.91451 0.93637 0.91032 0.94400 0.88826 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 O -0.72 -16.02 14.96 19.04 0.28 -15.74 16 2 C 0.48 9.31 6.98 71.24 0.50 9.81 16 3 O -0.73 -25.82 17.19 19.05 0.33 -25.50 16 4 C -0.17 0.43 1.04 -52.29 -0.05 0.37 16 5 C 0.05 -1.20 4.49 86.30 0.39 -0.81 16 6 N -0.51 14.45 1.66 -517.94 -0.86 13.59 16 7 H 0.43 -15.29 8.38 -89.69 -0.75 -16.04 16 8 H 0.43 -6.74 5.80 -89.69 -0.52 -7.26 16 9 C 0.05 -1.92 5.50 85.56 0.47 -1.45 16 10 C -0.08 2.41 5.35 -19.90 -0.11 2.31 16 11 C -0.04 1.44 9.70 22.33 0.22 1.66 16 12 C -0.05 1.31 10.03 22.24 0.22 1.54 16 13 C -0.10 1.27 9.75 22.48 0.22 1.49 16 14 C 0.30 -1.08 9.80 22.82 0.22 -0.85 16 15 O -0.75 -16.45 17.25 -127.47 -2.20 -18.65 16 16 O -0.75 -15.75 17.25 -127.47 -2.20 -17.95 16 17 C -0.10 1.34 9.40 22.49 0.21 1.55 16 18 C -0.09 0.46 6.86 30.97 0.21 0.68 16 19 C -0.10 0.65 0.97 -52.23 -0.05 0.60 16 20 C -0.09 1.59 6.89 30.88 0.21 1.80 16 21 C -0.14 1.41 8.08 31.23 0.25 1.66 16 22 C -0.16 0.36 7.84 30.88 0.24 0.60 16 23 C -0.11 -0.12 6.96 30.88 0.21 0.10 16 24 H 0.13 -2.83 8.14 -2.39 -0.02 -2.85 16 25 H 0.18 -6.35 5.75 -2.39 -0.01 -6.36 16 26 H 0.15 -5.50 8.08 -2.39 -0.02 -5.52 16 27 H 0.22 -11.01 8.08 -2.39 -0.02 -11.03 16 28 H 0.24 -11.29 8.06 -2.91 -0.02 -11.31 16 29 H 0.22 -7.46 8.06 -2.91 -0.02 -7.48 16 30 H 0.17 -1.50 7.77 -2.91 -0.02 -1.53 16 31 H 0.33 6.49 8.90 -74.06 -0.66 5.83 16 32 H 0.33 6.18 8.90 -74.05 -0.66 5.52 16 33 H 0.17 -1.56 7.77 -2.91 -0.02 -1.58 16 34 H 0.12 -2.29 7.88 -2.39 -0.02 -2.31 16 35 H 0.05 0.37 7.59 -2.39 -0.02 0.35 16 36 H 0.09 -1.58 8.14 -2.38 -0.02 -1.60 16 37 H 0.12 -3.21 7.06 -2.39 -0.02 -3.23 16 38 H 0.09 -1.10 8.14 -2.38 -0.02 -1.12 16 39 H 0.07 -0.64 8.14 -2.38 -0.02 -0.66 16 40 H 0.04 0.10 8.14 -2.39 -0.02 0.08 16 41 H 0.07 -0.02 8.14 -2.39 -0.02 -0.04 16 42 H 0.04 0.51 8.03 -2.38 -0.02 0.49 16 43 H 0.09 -0.42 8.10 -2.39 -0.02 -0.44 16 Total: 0.00 -107.08 351.01 -4.21 -111.30 By element: Atomic # 1 Polarization: -65.15 SS G_CDS: -2.94 Total: -68.09 kcal Atomic # 6 Polarization: 17.66 SS G_CDS: 3.37 Total: 21.04 kcal Atomic # 7 Polarization: 14.45 SS G_CDS: -0.86 Total: 13.59 kcal Atomic # 8 Polarization: -74.04 SS G_CDS: -3.78 Total: -77.83 kcal Total: -107.08 -4.21 -111.30 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. REAL300018642131.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 209.058 kcal (2) G-P(sol) polarization free energy of solvation -107.083 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 101.975 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.214 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.298 kcal (6) G-S(sol) free energy of system = (1) + (5) 97.760 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.94 seconds