Wall clock time and date at job start Mon Jan 13 2020 22:50:26 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= -1 * 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 1.22599 * 1 3 3 O 1.22602 * 119.99465 * 2 1 4 4 C 1.40887 * 120.00289 * 179.97438 * 2 1 3 5 5 C 1.35942 * 120.00232 * 0.02562 * 4 2 1 6 6 C 1.41493 * 120.00307 * 179.97438 * 5 4 2 7 7 C 1.36627 * 125.69881 * 180.31072 * 6 5 4 8 8 C 1.41580 * 106.59148 * 180.10378 * 7 6 5 9 9 C 1.47506 * 126.74918 * 179.87351 * 8 7 6 10 10 O 1.21597 * 120.00109 * 5.44772 * 9 8 7 11 11 N 1.34777 * 120.00097 * 185.44735 * 9 8 7 12 12 C 1.47534 * 125.65914 * 175.39904 * 11 9 8 13 13 C 1.55127 * 104.99944 * 203.95018 * 12 11 9 14 14 C 1.54013 * 101.44937 * 324.28656 * 13 12 11 15 15 C 1.52493 * 115.84049 * 163.34045 * 14 13 12 16 16 C 1.54016 * 86.68143 * 93.33970 * 15 14 13 17 17 C 1.52999 * 113.64324 * 139.08953 * 16 15 14 18 Xx 1.57004 * 109.47007 * 87.20939 * 17 16 15 19 18 O 1.42008 * 119.99811 * 150.00166 * 18 17 16 20 19 O 1.41999 * 120.00108 * 330.00224 * 18 17 16 21 20 C 1.52509 * 115.79124 * 264.87836 * 14 13 12 22 21 C 1.47333 * 125.65922 * 355.43026 * 11 9 8 23 22 C 1.37923 * 106.49909 * 359.61210 * 8 7 6 24 23 O 1.33563 * 108.42139 * 0.24164 * 23 8 7 25 24 H 1.08000 * 120.00140 * 180.02562 * 4 2 1 26 25 H 1.08002 * 119.99864 * 359.97438 * 5 4 2 27 26 H 1.08001 * 126.70326 * 359.95248 * 7 6 5 28 27 H 1.08992 * 110.33937 * 322.83834 * 12 11 9 29 28 H 1.09004 * 110.33128 * 85.07479 * 12 11 9 30 29 H 1.09001 * 111.03123 * 82.29892 * 13 12 11 31 30 H 1.09000 * 111.03801 * 206.18724 * 13 12 11 32 31 H 1.09006 * 113.68004 * 207.79083 * 15 14 13 33 32 H 1.09003 * 113.67856 * 338.89421 * 15 14 13 34 33 H 1.08997 * 113.57635 * 269.85623 * 16 15 14 35 34 H 1.09004 * 109.47543 * 207.21159 * 17 16 15 36 35 H 1.09005 * 109.47322 * 327.21271 * 17 16 15 37 36 H 0.96698 * 113.99802 * 180.02562 * 19 18 17 38 37 H 0.96700 * 113.99870 * 179.97438 * 20 18 17 39 38 H 1.09001 * 113.67561 * 21.05952 * 21 14 13 40 39 H 1.08990 * 113.68188 * 152.16439 * 21 14 13 41 40 H 1.09003 * 109.97724 * 297.37214 * 22 11 9 42 41 H 1.08997 * 109.97718 * 58.61265 * 22 11 9 43 42 H 1.08001 * 125.78791 * 180.28318 * 23 8 7 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 1.2260 0.0000 0.0000 3 8 1.8389 1.0618 0.0000 4 6 1.9305 -1.2201 0.0005 5 6 1.2509 -2.3974 0.0005 6 6 1.9584 -3.6228 0.0005 7 6 1.3962 -4.8680 -0.0055 8 6 2.4665 -5.7948 -0.0005 9 6 2.3599 -7.2660 -0.0015 10 8 1.2710 -7.7967 -0.1069 11 7 3.4696 -8.0221 0.1146 12 6 3.5005 -9.4931 0.2240 13 6 4.8429 -9.8149 0.9317 14 6 5.7659 -8.7312 0.3438 15 6 7.0685 -8.4868 1.0982 16 6 7.7129 -9.4997 0.1334 17 6 9.1084 -9.0914 -0.3428 18 8 11.4875 -9.9380 0.2353 19 8 9.8468 -9.7325 2.0561 20 6 6.5944 -9.1502 -0.8661 21 6 4.8530 -7.5168 0.1538 22 6 3.6283 -5.0515 -0.0006 23 8 3.3009 -3.7566 0.0000 24 1 3.0105 -1.2201 0.0010 25 1 0.1709 -2.3975 0.0005 26 1 0.3414 -5.1000 -0.0103 27 1 2.6618 -9.8460 0.8239 28 1 3.4762 -9.9471 -0.7667 29 1 4.7513 -9.7059 2.0124 30 1 5.1939 -10.8130 0.6698 31 1 7.4536 -7.4728 0.9898 32 1 7.0440 -8.8239 2.1345 33 1 7.6724 -10.5287 0.4906 34 1 9.3016 -9.5310 -1.3213 35 1 9.1643 -8.0052 -0.4150 36 1 12.0774 -10.2437 0.9379 37 1 10.5716 -10.0551 2.6090 38 1 6.1925 -10.0153 -1.3934 39 1 6.8448 -8.3248 -1.5323 40 1 5.0925 -7.0139 -0.7832 41 1 4.9736 -6.8260 0.9883 42 1 4.6324 -5.4491 -0.0018 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850868.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:50:26 Heat of formation + Delta-G solvation = -61.685639 kcal Electronic energy + Delta-G solvation = -28245.387623 eV Core-core repulsion = 23812.234497 eV Total energy + Delta-G solvation = -4433.153126 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.149 amu Computer time = 1.06 seconds Orbital eigenvalues (eV) -43.85564 -41.94556 -40.13391 -39.88409 -37.17284 -35.41100 -34.70710 -34.35537 -32.76046 -32.22054 -32.12886 -30.89503 -29.61207 -27.82959 -26.96369 -25.37911 -25.16692 -23.00993 -22.31369 -21.85446 -20.75723 -19.62494 -19.42072 -18.24874 -17.58424 -17.54357 -17.13838 -16.85617 -16.71720 -16.44281 -16.03492 -15.68087 -15.60601 -15.45123 -15.27030 -14.79574 -14.75757 -14.52799 -14.40227 -14.06668 -13.95797 -13.69906 -13.64360 -13.11688 -13.05583 -13.00924 -12.78144 -12.11556 -11.73635 -11.71937 -11.56927 -11.34919 -11.23472 -10.97455 -10.92674 -10.75504 -10.49909 -10.36559 -9.96557 -9.86207 -9.77342 -9.04264 -6.27839 -1.81777 -0.41374 0.34984 1.56447 1.65270 1.87590 2.21084 2.81551 3.07208 3.13225 3.29178 3.39311 3.45837 3.46662 3.58303 3.61590 3.65012 3.77645 3.94131 4.12916 4.15302 4.22677 4.29619 4.37479 4.46555 4.55169 4.60929 4.64942 4.69711 4.78659 4.80799 4.88661 4.93140 4.95216 4.96977 5.10704 5.18824 5.21822 5.26552 5.32738 5.43229 5.87449 6.30945 6.61380 6.82904 7.00024 7.81217 8.14268 Molecular weight = 321.15amu Principal moments of inertia in cm(-1) A = 0.015352 B = 0.002589 C = 0.002278 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1823.417207 B =10811.779114 C =12291.014150 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.730 6.730 2 C 0.486 3.514 3 O -0.742 6.742 4 C -0.201 4.201 5 C -0.037 4.037 6 C 0.002 3.998 7 C -0.132 4.132 8 C -0.249 4.249 9 C 0.604 3.396 10 O -0.583 6.583 11 N -0.611 5.611 12 C 0.103 3.897 13 C -0.105 4.105 14 C -0.087 4.087 15 C -0.117 4.117 16 C -0.167 4.167 17 C 0.400 3.600 18 O -0.815 6.815 19 O -0.737 6.737 20 C -0.068 4.068 21 C 0.085 3.915 22 C 0.044 3.956 23 O -0.163 6.163 24 H 0.124 0.876 25 H 0.146 0.854 26 H 0.160 0.840 27 H 0.059 0.941 28 H 0.085 0.915 29 H 0.075 0.925 30 H 0.112 0.888 31 H 0.120 0.880 32 H 0.067 0.933 33 H 0.132 0.868 34 H 0.179 0.821 35 H 0.183 0.817 36 H 0.320 0.680 37 H 0.326 0.674 38 H 0.118 0.882 39 H 0.141 0.859 40 H 0.111 0.889 41 H 0.091 0.909 42 H 0.273 0.727 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.226 -31.521 -4.069 36.151 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 -0.650 6.650 2 C 0.329 3.671 3 O -0.662 6.662 4 C -0.221 4.221 5 C -0.055 4.055 6 C -0.046 4.046 7 C -0.152 4.152 8 C -0.253 4.253 9 C 0.395 3.605 10 O -0.464 6.464 11 N -0.344 5.344 12 C -0.019 4.019 13 C -0.143 4.143 14 C -0.087 4.087 15 C -0.154 4.154 16 C -0.185 4.185 17 C 0.361 3.639 18 O -0.646 6.646 19 O -0.569 6.569 20 C -0.105 4.105 21 C -0.036 4.036 22 C -0.027 4.027 23 O -0.056 6.056 24 H 0.142 0.858 25 H 0.163 0.837 26 H 0.177 0.823 27 H 0.077 0.923 28 H 0.103 0.897 29 H 0.094 0.906 30 H 0.130 0.870 31 H 0.138 0.862 32 H 0.086 0.914 33 H 0.150 0.850 34 H 0.196 0.804 35 H 0.200 0.800 36 H 0.153 0.847 37 H 0.160 0.840 38 H 0.136 0.864 39 H 0.159 0.841 40 H 0.129 0.871 41 H 0.109 0.891 42 H 0.288 0.712 Dipole moment (debyes) X Y Z Total from point charges 15.481 -30.634 -5.168 34.711 hybrid contribution 0.726 -0.485 1.640 1.858 sum 16.207 -31.120 -3.528 35.264 Atomic orbital electron populations 1.90735 1.19384 1.92097 1.62789 1.16333 0.86308 0.88096 0.76401 1.90741 1.74334 1.37971 1.63141 1.23583 1.00989 0.95487 1.02025 1.20691 0.99479 0.88285 0.97090 1.19291 0.80237 0.94668 1.10429 1.22022 1.01127 0.89804 1.02198 1.20477 0.94196 0.93903 1.16758 1.16920 0.83008 0.84843 0.75775 1.90781 1.28487 1.74510 1.52629 1.48320 1.05977 1.08229 1.71873 1.22457 0.99116 0.78703 1.01611 1.22568 0.91804 0.99702 1.00247 1.21856 0.93579 0.94933 0.98355 1.23099 0.92629 1.00344 0.99336 1.24069 0.88296 1.04720 1.01444 1.33015 0.61925 0.99659 0.69251 1.93361 1.45388 1.91637 1.34208 1.93373 1.33714 1.91183 1.38627 1.23244 0.87187 1.05514 0.94547 1.22621 0.79162 0.97595 1.04200 1.26593 1.01085 0.78525 0.96521 1.84047 1.23474 1.28850 1.69255 0.85780 0.83669 0.82257 0.92275 0.89664 0.90632 0.86965 0.86178 0.91443 0.85027 0.80392 0.79951 0.84720 0.84049 0.86389 0.84149 0.87072 0.89096 0.71239 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 -0.73 -53.69 17.00 16.75 0.28 -53.40 16 2 C 0.49 33.42 7.79 68.47 0.53 33.95 16 3 O -0.74 -56.01 17.99 16.74 0.30 -55.71 16 4 C -0.20 -10.61 9.49 22.38 0.21 -10.40 16 5 C -0.04 -1.62 9.37 22.54 0.21 -1.41 16 6 C 0.00 0.06 6.77 22.69 0.15 0.22 16 7 C -0.13 -4.00 10.64 22.72 0.24 -3.76 16 8 C -0.25 -5.84 6.12 -20.08 -0.12 -5.97 16 9 C 0.60 13.80 7.84 86.69 0.68 14.48 16 10 O -0.58 -18.79 17.23 -4.02 -0.07 -18.86 16 11 N -0.61 -7.25 3.34 -816.43 -2.73 -9.97 16 12 C 0.10 0.85 6.90 86.91 0.60 1.45 16 13 C -0.11 -0.14 6.26 31.67 0.20 0.06 16 14 C -0.09 0.27 0.94 -52.15 -0.05 0.22 16 15 C -0.12 0.23 6.86 30.77 0.21 0.44 16 16 C -0.17 0.87 3.34 -10.13 -0.03 0.84 16 17 C 0.40 -1.66 9.38 71.98 0.67 -0.98 16 18 O -0.81 -23.14 17.78 -127.47 -2.27 -25.41 16 19 O -0.74 -17.55 16.99 -127.47 -2.17 -19.72 16 20 C -0.07 0.71 6.88 30.77 0.21 0.92 16 21 C 0.09 0.11 4.50 86.26 0.39 0.50 16 22 C 0.04 0.75 10.65 67.75 0.72 1.47 16 23 O -0.16 -4.51 10.10 -1.70 -0.02 -4.53 16 24 H 0.12 5.91 7.70 -2.91 -0.02 5.89 16 25 H 0.15 6.62 7.45 -2.91 -0.02 6.60 16 26 H 0.16 4.83 8.06 -2.91 -0.02 4.80 16 27 H 0.06 0.79 8.09 -2.39 -0.02 0.78 16 28 H 0.09 0.50 8.14 -2.39 -0.02 0.48 16 29 H 0.07 0.34 8.14 -2.39 -0.02 0.32 16 30 H 0.11 -0.28 8.06 -2.39 -0.02 -0.29 16 31 H 0.12 -0.70 7.90 -2.38 -0.02 -0.72 16 32 H 0.07 0.33 8.12 -2.39 -0.02 0.31 16 33 H 0.13 -0.20 8.14 -2.39 -0.02 -0.22 16 34 H 0.18 -2.07 8.14 -2.39 -0.02 -2.09 16 35 H 0.18 -2.32 7.85 -2.38 -0.02 -2.33 16 36 H 0.32 8.69 8.90 -74.06 -0.66 8.04 16 37 H 0.33 7.72 8.90 -74.06 -0.66 7.06 16 38 H 0.12 -1.36 8.12 -2.39 -0.02 -1.38 16 39 H 0.14 -2.32 7.97 -2.39 -0.02 -2.34 16 40 H 0.11 -0.47 6.91 -2.39 -0.02 -0.49 16 41 H 0.09 0.08 6.66 -2.39 -0.02 0.06 16 42 H 0.27 1.00 4.47 -2.91 -0.01 0.99 16 Total: -1.00 -126.63 361.90 -3.47 -130.10 By element: Atomic # 1 Polarization: 27.12 SS G_CDS: -1.64 Total: 25.47 kcal Atomic # 6 Polarization: 27.20 SS G_CDS: 4.83 Total: 32.03 kcal Atomic # 7 Polarization: -7.25 SS G_CDS: -2.73 Total: -9.97 kcal Atomic # 8 Polarization: -173.70 SS G_CDS: -3.93 Total: -177.63 kcal Total: -126.63 -3.47 -130.10 kcal The number of atoms in the molecule is 42 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. REAL300009850868.mol2 43 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 68.412 kcal (2) G-P(sol) polarization free energy of solvation -126.627 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -58.215 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.471 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -130.098 kcal (6) G-S(sol) free energy of system = (1) + (5) -61.686 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.07 seconds