Wall clock time and date at job start Mon Jan 13 2020 18:59:47 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 1.21283 * 1 3 3 C 1.50697 * 120.00097 * 2 1 4 4 C 1.53003 * 109.47093 * 359.97438 * 3 2 1 5 5 O 1.42663 * 109.50243 * 294.89625 * 4 3 2 6 Xx 1.42102 * 108.78946 * 240.01098 * 5 4 3 7 6 O 1.42007 * 126.47201 * 179.97438 * 6 5 4 8 7 C 1.57016 * 107.04741 * 0.02562 * 6 5 4 9 8 C 1.39051 * 132.97812 * 179.97438 * 8 6 5 10 9 C 1.38109 * 119.71127 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05726 * 359.97438 * 10 9 8 12 11 C 1.38413 * 120.38035 * 0.02562 * 11 10 9 13 12 C 1.37926 * 120.07452 * 359.97438 * 12 11 10 14 13 N 1.34780 * 119.99861 * 180.02562 * 2 1 3 15 14 C 1.46377 * 119.64417 * 185.56096 * 14 2 1 16 15 C 1.53238 * 109.48638 * 245.05966 * 15 14 2 17 16 S 1.81735 * 108.80175 * 302.34732 * 16 15 14 18 17 C 1.81740 * 102.30717 * 54.53627 * 17 16 15 19 18 C 1.46376 * 119.64736 * 5.53306 * 14 2 1 20 19 C 1.50700 * 109.47049 * 354.94011 * 19 14 2 21 20 N 1.32099 * 126.53929 * 80.31482 * 20 19 14 22 21 N 1.28938 * 107.64546 * 179.87363 * 21 20 19 23 22 N 1.28784 * 108.88908 * 0.39896 * 22 21 20 24 23 N 1.28936 * 108.89887 * 359.75021 * 23 22 21 25 24 H 1.08996 * 109.47202 * 120.00138 * 3 2 1 26 25 H 1.09002 * 109.46887 * 240.00404 * 3 2 1 27 26 H 1.09003 * 109.49290 * 54.92507 * 4 3 2 28 27 H 0.96702 * 114.00093 * 0.04489 * 7 6 5 29 28 H 1.07999 * 120.14342 * 0.02562 * 9 8 6 30 29 H 1.08005 * 119.97317 * 179.97438 * 10 9 8 31 30 H 1.07997 * 119.80858 * 180.02562 * 11 10 9 32 31 H 1.07999 * 119.96276 * 180.02562 * 12 11 10 33 32 H 1.08997 * 109.46657 * 5.06940 * 15 14 2 34 33 H 1.09004 * 109.46601 * 125.05569 * 15 14 2 35 34 H 1.09006 * 109.58062 * 62.14214 * 16 15 14 36 35 H 1.08998 * 109.58145 * 182.41076 * 16 15 14 37 36 H 1.09001 * 109.58120 * 185.66789 * 18 17 16 38 37 H 1.09000 * 109.58239 * 65.25828 * 18 17 16 39 38 H 1.08998 * 109.46810 * 234.94131 * 19 14 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2328 2.4619 -1.2207 6 8 -0.0932 4.0781 -3.1485 7 6 1.4358 4.5355 -1.0070 8 6 2.0012 5.7973 -1.1538 9 6 2.8455 6.2870 -0.1767 10 6 3.1258 5.5241 0.9429 11 6 2.5647 4.2677 1.0922 12 6 1.7201 3.7682 0.1229 13 7 1.8867 -1.1672 -0.0005 14 6 3.3453 -1.1612 0.1228 15 6 3.9695 -1.7035 -1.1674 16 16 3.3273 -3.3763 -1.4707 17 6 1.5294 -3.1122 -1.4417 18 6 1.1521 -2.4273 -0.1237 19 6 -0.3289 -2.1490 -0.1085 20 7 -1.0612 -1.7316 -1.1256 21 7 -2.2765 -1.6159 -0.7107 22 7 -2.3244 -1.9397 0.5349 23 7 -1.1412 -2.2703 0.9262 24 1 2.5930 1.3628 0.8899 25 1 2.5929 1.3628 -0.8900 26 1 0.2866 2.3610 0.8401 27 1 -0.6755 3.4152 -3.5443 28 1 1.7811 6.3919 -2.0281 29 1 3.2873 7.2664 -0.2866 30 1 3.7863 5.9112 1.7047 31 1 2.7878 3.6780 1.9691 32 1 3.6912 -0.1418 0.2933 33 1 3.6415 -1.7905 0.9621 34 1 3.7057 -1.0539 -2.0020 35 1 5.0537 -1.7399 -1.0613 36 1 1.0180 -4.0720 -1.5141 37 1 1.2398 -2.4775 -2.2792 38 1 1.4078 -3.0800 0.7110 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300019783851.mol2 39 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 18:59:47 Heat of formation + Delta-G solvation = 164.844398 kcal Electronic energy + Delta-G solvation = -29002.991341 eV Core-core repulsion = 24822.940432 eV Total energy + Delta-G solvation = -4180.050909 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 333.103 amu Computer time = 10.80 seconds Orbital eigenvalues (eV) -43.17117 -41.38090 -40.73930 -37.77680 -36.72437 -34.26618 -32.81126 -32.65081 -32.58230 -31.83336 -31.51425 -30.58601 -30.23792 -26.04806 -25.01554 -24.25894 -23.55808 -22.68473 -22.46664 -21.54274 -20.03924 -18.63344 -17.59915 -17.45274 -17.34539 -16.91195 -16.26569 -16.18401 -15.98083 -15.91682 -15.62851 -15.39343 -15.30990 -15.03659 -14.71277 -14.63647 -14.25247 -14.13658 -13.96642 -13.75997 -13.68548 -13.58120 -12.85468 -12.83171 -12.46352 -12.31151 -12.17571 -11.30948 -11.17791 -11.11385 -11.03527 -10.83661 -10.69435 -10.44020 -10.35681 -10.33643 -9.90334 -9.85801 -9.13268 -8.73244 -6.88607 -2.83615 -0.60403 -0.33011 0.62833 1.39998 1.68907 1.77745 2.08190 2.43861 2.64287 2.75701 2.84001 3.35658 3.39449 3.58206 3.67854 3.71472 3.80244 3.83452 3.86960 3.93753 4.00645 4.09260 4.16828 4.23634 4.32188 4.38549 4.52695 4.61968 4.64785 4.70612 4.72737 4.87463 4.91222 4.98915 5.30287 5.39246 5.41273 5.55341 5.95220 6.15267 6.35297 6.41735 6.61466 7.36248 9.29647 Molecular weight = 333.10amu Principal moments of inertia in cm(-1) A = 0.012377 B = 0.004528 C = 0.003839 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2261.748070 B = 6181.918882 C = 7291.344708 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.535 6.535 2 C 0.484 3.516 3 C -0.135 4.135 4 C 0.111 3.889 5 O -0.457 6.457 6 O -0.787 6.787 7 C 0.256 3.744 8 C -0.116 4.116 9 C -0.042 4.042 10 C -0.062 4.062 11 C -0.060 4.060 12 C -0.076 4.076 13 N -0.618 5.618 14 C 0.104 3.896 15 C -0.097 4.097 16 S -0.246 6.246 17 C -0.074 4.074 18 C 0.265 3.735 19 C 0.106 3.894 20 N -0.387 5.387 21 N -0.228 5.228 22 N -0.231 5.231 23 N -0.413 5.413 24 H 0.157 0.843 25 H 0.110 0.890 26 H 0.076 0.924 27 H 0.321 0.679 28 H 0.179 0.821 29 H 0.223 0.777 30 H 0.220 0.780 31 H 0.208 0.792 32 H 0.137 0.863 33 H 0.106 0.894 34 H 0.078 0.922 35 H 0.163 0.837 36 H 0.099 0.901 37 H 0.062 0.938 38 H 0.099 0.901 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 31.289 19.365 8.913 37.861 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 -0.407 6.407 2 C 0.272 3.728 3 C -0.175 4.175 4 C 0.047 3.953 5 O -0.404 6.404 6 O -0.615 6.615 7 C 0.248 3.752 8 C -0.134 4.134 9 C -0.058 4.058 10 C -0.079 4.079 11 C -0.077 4.077 12 C -0.077 4.077 13 N -0.355 5.355 14 C -0.019 4.019 15 C -0.246 4.246 16 S -0.019 6.019 17 C -0.224 4.224 18 C 0.156 3.844 19 C -0.178 4.178 20 N -0.253 5.253 21 N -0.220 5.220 22 N -0.223 5.223 23 N -0.279 5.279 24 H 0.175 0.825 25 H 0.128 0.872 26 H 0.092 0.908 27 H 0.153 0.847 28 H 0.196 0.804 29 H 0.239 0.761 30 H 0.237 0.763 31 H 0.225 0.775 32 H 0.155 0.845 33 H 0.124 0.876 34 H 0.097 0.903 35 H 0.181 0.819 36 H 0.117 0.883 37 H 0.081 0.919 38 H 0.117 0.883 Dipole moment (debyes) X Y Z Total from point charges 30.475 19.128 8.849 37.053 hybrid contribution -2.514 -0.546 -1.548 3.002 sum 27.961 18.583 7.301 34.358 Atomic orbital electron populations 1.90983 1.16701 1.86066 1.46989 1.21558 0.88327 0.86908 0.75989 1.22324 0.98598 0.89363 1.07187 1.20385 0.92758 0.90152 0.91996 1.95202 1.59863 1.55237 1.30112 1.93316 1.69958 1.43391 1.54857 1.30112 0.82450 0.92189 0.70415 1.22357 0.96311 0.90444 1.04264 1.22135 0.92575 1.02515 0.88620 1.22385 0.96530 0.90767 0.98179 1.21759 0.91858 0.97687 0.96386 1.22255 0.99599 0.94627 0.91215 1.48124 1.08528 1.04297 1.74576 1.22239 0.76049 1.06058 0.97517 1.24069 1.05848 0.93670 1.01000 1.86485 1.02341 1.17588 1.95438 1.23504 0.95981 1.03731 0.99228 1.18834 0.82724 0.85889 0.96982 1.25053 0.98187 1.05433 0.89083 1.74366 0.99010 1.20531 1.31376 1.77720 1.14846 1.22421 1.07029 1.77674 1.16783 1.20237 1.07601 1.74339 0.98345 1.25670 1.29558 0.82513 0.87208 0.90760 0.84697 0.80402 0.76060 0.76333 0.77540 0.84490 0.87552 0.90318 0.81891 0.88269 0.91866 0.88288 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 170. 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 -0.54 -32.40 10.73 10.65 0.11 -32.28 16 2 C 0.48 20.91 7.46 87.66 0.65 21.57 16 3 C -0.13 -3.75 3.74 29.85 0.11 -3.63 16 4 C 0.11 3.86 3.12 29.79 0.09 3.95 16 5 O -0.46 -24.24 13.93 -121.96 -1.70 -25.94 16 6 O -0.79 -43.19 18.54 -128.58 -2.38 -45.57 16 7 C 0.26 6.23 10.28 22.77 0.23 6.46 16 8 C -0.12 -1.20 10.09 22.43 0.23 -0.97 16 9 C -0.04 0.12 10.04 22.27 0.22 0.34 16 10 C -0.06 0.34 10.04 22.34 0.22 0.56 16 11 C -0.06 -0.15 10.04 22.24 0.22 0.08 16 12 C -0.08 -1.41 5.56 -19.69 -0.11 -1.52 16 13 N -0.62 -22.47 2.79 -801.70 -2.24 -24.71 16 14 C 0.10 2.02 6.12 86.48 0.53 2.55 16 15 C -0.10 -1.85 6.66 72.06 0.48 -1.37 16 16 S -0.25 -6.97 22.29 -56.49 -1.26 -8.23 16 17 C -0.07 -3.02 5.80 72.06 0.42 -2.60 16 18 C 0.26 11.93 3.26 44.35 0.14 12.07 16 19 C 0.11 6.55 4.40 138.58 0.61 7.16 16 20 N -0.39 -27.06 10.55 -51.29 -0.54 -27.60 16 21 N -0.23 -17.12 13.37 37.02 0.49 -16.63 16 22 N -0.23 -17.01 13.47 37.02 0.50 -16.51 16 23 N -0.41 -28.08 12.24 -51.29 -0.63 -28.71 16 24 H 0.16 2.10 7.43 -2.39 -0.02 2.08 16 25 H 0.11 2.72 8.08 -2.39 -0.02 2.70 16 26 H 0.08 3.00 7.95 -2.39 -0.02 2.98 16 27 H 0.32 18.00 9.30 -74.06 -0.69 17.32 16 28 H 0.18 1.73 8.06 -2.91 -0.02 1.71 16 29 H 0.22 -2.74 8.06 -2.91 -0.02 -2.76 16 30 H 0.22 -3.36 8.06 -2.91 -0.02 -3.39 16 31 H 0.21 -0.96 8.06 -2.91 -0.02 -0.98 16 32 H 0.14 1.43 5.76 -2.39 -0.01 1.42 16 33 H 0.11 1.70 8.14 -2.38 -0.02 1.68 16 34 H 0.08 1.72 8.14 -2.38 -0.02 1.70 16 35 H 0.16 1.59 8.14 -2.39 -0.02 1.57 16 36 H 0.10 4.15 8.14 -2.39 -0.02 4.13 16 37 H 0.06 2.97 8.02 -2.39 -0.02 2.95 16 38 H 0.10 4.19 8.14 -2.39 -0.02 4.17 16 Total: -1.00 -139.70 334.00 -4.55 -144.25 By element: Atomic # 1 Polarization: 38.25 SS G_CDS: -0.97 Total: 37.28 kcal Atomic # 6 Polarization: 40.59 SS G_CDS: 4.06 Total: 44.66 kcal Atomic # 7 Polarization: -111.74 SS G_CDS: -2.41 Total: -114.15 kcal Atomic # 8 Polarization: -99.83 SS G_CDS: -3.97 Total: -103.80 kcal Atomic # 16 Polarization: -6.97 SS G_CDS: -1.26 Total: -8.23 kcal Total: -139.70 -4.55 -144.25 kcal The number of atoms in the molecule is 38 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. REAL300019783851.mol2 39 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 309.091 kcal (2) G-P(sol) polarization free energy of solvation -139.701 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.390 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.545 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -144.247 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.844 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.80 seconds