Wall clock time and date at job start Mon Jan 13 2020 22:35:51 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 1.22311 * 1 3 3 O 1.22310 * 119.99964 * 2 1 4 4 C 1.47416 * 119.99999 * 179.97438 * 2 1 3 5 5 N 1.32079 * 126.29021 * 179.97438 * 4 2 1 6 6 N 1.28458 * 110.46993 * 179.71811 * 5 4 2 7 7 C 1.36782 * 109.89956 * 0.46344 * 6 5 4 8 8 C 1.47222 * 126.63049 * 179.81123 * 7 6 5 9 9 O 1.21621 * 119.99639 * 139.29057 * 8 7 6 10 10 N 1.34776 * 119.99775 * 319.28991 * 8 7 6 11 11 C 1.46880 * 120.50470 * 354.53463 * 10 8 7 12 12 C 1.53309 * 108.77664 * 235.52160 * 11 10 8 13 13 C 1.52755 * 109.15631 * 307.48722 * 12 11 10 14 14 C 1.53398 * 113.52823 * 286.47792 * 13 12 11 15 15 C 1.53843 * 86.98531 * 220.21583 * 14 13 12 16 16 C 1.53005 * 113.60526 * 139.72645 * 15 14 13 17 Xx 1.56996 * 109.46755 * 87.44299 * 16 15 14 18 17 O 1.42002 * 119.99741 * 150.00016 * 17 16 15 19 18 O 1.41997 * 120.00519 * 330.00020 * 17 16 15 20 19 C 1.53428 * 113.47702 * 188.65280 * 13 12 11 21 20 C 1.52756 * 113.01889 * 57.62108 * 13 12 11 22 21 C 1.46898 * 120.49952 * 174.50464 * 10 8 7 23 22 C 1.36972 * 106.74294 * 359.55374 * 7 6 5 24 23 H 0.97005 * 125.05225 * 180.30004 * 6 5 4 25 24 H 1.09000 * 109.59027 * 115.73038 * 11 10 8 26 25 H 1.09002 * 109.58444 * 355.30654 * 11 10 8 27 26 H 1.08996 * 109.52402 * 67.38956 * 12 11 10 28 27 H 1.09001 * 109.52612 * 187.58408 * 12 11 10 29 28 H 1.09004 * 113.63048 * 334.74741 * 14 13 12 30 29 H 1.08999 * 113.62653 * 105.69196 * 14 13 12 31 30 H 1.08995 * 113.60936 * 270.60012 * 15 14 13 32 31 H 1.09004 * 109.47026 * 207.44155 * 16 15 14 33 32 H 1.09000 * 109.47134 * 327.44303 * 16 15 14 34 33 H 0.96705 * 114.00192 * 180.02562 * 18 17 16 35 34 H 0.96699 * 114.00398 * 179.97438 * 19 17 16 36 35 H 1.08998 * 113.62996 * 254.35528 * 20 13 12 37 36 H 1.09001 * 113.62861 * 25.31295 * 20 13 12 38 37 H 1.09002 * 109.52306 * 182.46615 * 21 13 12 39 38 H 1.08999 * 109.52650 * 62.27379 * 21 13 12 40 39 H 1.08993 * 109.58607 * 244.25729 * 22 10 8 41 40 H 1.09002 * 109.58628 * 4.68873 * 22 10 8 42 41 H 1.08002 * 127.26864 * 180.28852 * 23 7 6 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 1.2231 0.0000 0.0000 3 8 1.8347 1.0592 0.0000 4 6 1.9602 -1.2767 0.0006 5 7 3.2730 -1.4214 0.0002 6 7 3.5877 -2.6668 0.0068 7 6 2.4548 -3.4333 0.0017 8 6 2.3893 -4.9040 0.0026 9 8 1.5612 -5.4754 0.6859 10 7 3.2471 -5.6172 -0.7537 11 6 4.1711 -4.9400 -1.6729 12 6 3.9647 -5.5032 -3.0838 13 6 4.0647 -7.0267 -3.0350 14 6 5.4980 -7.5406 -2.8484 15 6 5.1486 -8.6422 -3.8639 16 6 6.2773 -8.9454 -4.8514 17 8 7.9321 -10.9247 -5.0853 18 8 7.4059 -10.1035 -2.8275 19 6 4.0832 -7.6827 -4.4218 20 6 3.0598 -7.6608 -2.0751 21 6 3.2725 -7.0836 -0.6708 22 6 1.3930 -2.5680 0.0015 23 1 4.4941 -3.0124 0.0120 24 1 5.1985 -5.1178 -1.3552 25 1 3.9667 -3.8693 -1.6734 26 1 2.9799 -5.2144 -3.4509 27 1 4.7326 -5.1089 -3.7494 28 1 6.2605 -6.8464 -3.2016 29 1 5.6995 -7.9184 -1.8460 30 1 4.7315 -9.5400 -3.4078 31 1 5.8540 -9.3237 -5.7819 32 1 6.8392 -8.0333 -5.0522 33 1 8.4972 -11.5529 -4.6151 34 1 8.0142 -10.7992 -2.5428 35 1 3.1469 -8.1748 -4.6848 36 1 4.4548 -7.0279 -5.2100 37 1 3.2096 -8.7402 -2.0517 38 1 2.0465 -7.4398 -2.4102 39 1 4.2372 -7.4110 -0.2832 40 1 2.4757 -7.4261 -0.0105 41 1 0.3431 -2.8212 0.0024 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) 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 REAL300009850824.mol2 42 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 22:35:51 Heat of formation + Delta-G solvation = -28.683308 kcal Electronic energy + Delta-G solvation = -27805.788359 eV Core-core repulsion = 23534.585213 eV Total energy + Delta-G solvation = -4271.203146 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.155 amu Computer time = 3.55 seconds Orbital eigenvalues (eV) -43.69778 -41.92479 -40.39053 -39.35723 -37.35237 -35.01575 -33.42644 -32.80787 -32.67199 -32.49772 -32.14431 -31.53508 -28.84200 -27.01559 -25.51209 -25.09621 -24.64983 -23.16192 -21.93090 -21.34200 -20.19444 -19.49415 -18.59479 -17.71903 -17.20727 -16.94169 -16.67812 -16.33571 -16.16242 -15.78812 -15.60631 -15.51070 -15.30705 -15.18896 -14.90767 -14.88072 -14.71430 -14.56516 -14.39934 -14.00374 -13.58274 -13.18669 -13.10975 -12.43098 -12.33831 -12.23228 -12.12302 -11.50056 -11.42514 -11.32785 -11.10376 -10.94049 -10.76475 -10.51259 -10.39156 -10.38364 -10.32686 -10.10668 -9.87440 -9.80742 -6.29127 -1.84530 0.19188 0.98887 1.48453 1.54681 2.10566 2.85885 3.11672 3.15256 3.20885 3.39987 3.42849 3.51288 3.54080 3.67750 3.78143 3.92934 4.02493 4.08830 4.18544 4.33570 4.37775 4.43962 4.50070 4.52774 4.60680 4.68140 4.72374 4.74409 4.81764 4.91542 5.03748 5.07969 5.16882 5.20133 5.31524 5.33587 5.42448 5.87800 6.05797 6.60263 6.73602 6.82029 6.82217 7.73375 8.19892 Molecular weight = 309.16amu Principal moments of inertia in cm(-1) A = 0.027235 B = 0.002971 C = 0.002882 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1027.841912 B = 9420.824312 C = 9712.287616 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.546 3.454 3 O -0.712 6.712 4 C -0.051 4.051 5 N -0.238 5.238 6 N -0.351 5.351 7 C -0.030 4.030 8 C 0.602 3.398 9 O -0.556 6.556 10 N -0.592 5.592 11 C 0.083 3.917 12 C -0.113 4.113 13 C -0.078 4.078 14 C -0.123 4.123 15 C -0.170 4.170 16 C 0.401 3.599 17 O -0.817 6.817 18 O -0.734 6.734 19 C -0.071 4.071 20 C -0.109 4.109 21 C 0.109 3.891 22 C -0.141 4.141 23 H 0.461 0.539 24 H 0.106 0.894 25 H 0.071 0.929 26 H 0.063 0.937 27 H 0.115 0.885 28 H 0.115 0.885 29 H 0.065 0.935 30 H 0.129 0.871 31 H 0.176 0.824 32 H 0.182 0.818 33 H 0.319 0.681 34 H 0.326 0.674 35 H 0.109 0.891 36 H 0.135 0.865 37 H 0.096 0.904 38 H 0.068 0.932 39 H 0.089 0.911 40 H 0.077 0.923 41 H 0.154 0.846 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.179 -24.179 -14.492 30.708 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 -0.627 6.627 2 C 0.382 3.618 3 O -0.628 6.628 4 C -0.209 4.209 5 N -0.077 5.077 6 N -0.074 5.074 7 C -0.158 4.158 8 C 0.387 3.613 9 O -0.433 6.433 10 N -0.324 5.324 11 C -0.039 4.039 12 C -0.151 4.151 13 C -0.079 4.079 14 C -0.160 4.160 15 C -0.187 4.187 16 C 0.363 3.637 17 O -0.648 6.648 18 O -0.566 6.566 19 C -0.108 4.108 20 C -0.147 4.147 21 C -0.012 4.012 22 C -0.170 4.170 23 H 0.311 0.689 24 H 0.124 0.876 25 H 0.090 0.910 26 H 0.082 0.918 27 H 0.133 0.867 28 H 0.134 0.866 29 H 0.084 0.916 30 H 0.147 0.853 31 H 0.194 0.806 32 H 0.199 0.801 33 H 0.152 0.848 34 H 0.159 0.841 35 H 0.127 0.873 36 H 0.153 0.847 37 H 0.114 0.886 38 H 0.087 0.913 39 H 0.107 0.893 40 H 0.095 0.905 41 H 0.172 0.828 Dipole moment (debyes) X Y Z Total from point charges 11.499 -22.421 -14.754 29.200 hybrid contribution 0.582 -1.692 1.294 2.208 sum 12.081 -24.113 -13.460 30.142 Atomic orbital electron populations 1.90704 1.18083 1.90590 1.63368 1.16209 0.85157 0.84633 0.75787 1.90693 1.74329 1.35341 1.62408 1.24182 0.90119 0.98652 1.07981 1.73667 1.16774 0.99892 1.17405 1.44082 1.09107 1.02058 1.52169 1.21119 0.87806 0.92941 1.13954 1.16883 0.81191 0.83297 0.79897 1.90813 1.37724 1.70656 1.44105 1.48022 1.36401 1.07848 1.40162 1.22297 0.94099 0.97007 0.90498 1.21864 1.04157 0.93933 0.95127 1.21443 0.95766 0.94610 0.96036 1.23294 0.96234 0.96115 1.00349 1.24067 0.94418 1.00543 0.99712 1.33017 0.73302 0.67402 0.89955 1.93369 1.69939 1.59767 1.41703 1.93387 1.67359 1.55118 1.40755 1.23298 0.95952 0.94220 0.97304 1.21710 0.99314 1.00880 0.92781 1.21813 1.03469 0.76879 0.99065 1.21962 1.00088 0.90302 1.04642 0.68872 0.87610 0.91039 0.91789 0.86654 0.86629 0.91608 0.85335 0.80611 0.80059 0.84762 0.84059 0.87276 0.84698 0.88571 0.91325 0.89307 0.90481 0.82782 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.71 -52.66 17.81 17.74 0.32 -52.34 16 2 C 0.55 37.97 8.06 70.24 0.57 38.53 16 3 O -0.71 -53.37 17.99 17.74 0.32 -53.05 16 4 C -0.05 -2.80 7.10 42.21 0.30 -2.50 16 5 N -0.24 -10.88 12.20 -48.55 -0.59 -11.48 16 6 N -0.35 -11.16 5.52 -48.69 -0.27 -11.43 16 7 C -0.03 -1.05 5.90 40.44 0.24 -0.81 16 8 C 0.60 17.50 7.61 86.60 0.66 18.16 16 9 O -0.56 -20.25 16.48 -4.10 -0.07 -20.32 16 10 N -0.59 -10.45 2.94 -822.75 -2.42 -12.87 16 11 C 0.08 0.89 5.53 86.41 0.48 1.37 16 12 C -0.11 -0.51 5.25 30.62 0.16 -0.35 16 13 C -0.08 -0.11 0.75 -52.07 -0.04 -0.15 16 14 C -0.12 -0.14 6.35 31.01 0.20 0.05 16 15 C -0.17 0.29 3.12 -10.22 -0.03 0.25 16 16 C 0.40 -0.65 9.38 71.98 0.68 0.02 16 17 O -0.82 -24.28 17.78 -127.47 -2.27 -26.55 16 18 O -0.73 -18.57 17.00 -127.47 -2.17 -20.74 16 19 C -0.07 0.42 6.79 31.02 0.21 0.63 16 20 C -0.11 -0.74 5.19 30.62 0.16 -0.58 16 21 C 0.11 1.47 6.30 86.41 0.54 2.01 16 22 C -0.14 -6.49 10.73 22.66 0.24 -6.25 16 23 H 0.46 9.46 7.88 -219.99 -1.73 7.73 16 24 H 0.11 0.57 8.07 -2.39 -0.02 0.55 16 25 H 0.07 1.11 4.97 -2.39 -0.01 1.10 16 26 H 0.06 0.54 8.14 -2.39 -0.02 0.52 16 27 H 0.12 -0.15 8.12 -2.39 -0.02 -0.17 16 28 H 0.12 -0.31 7.83 -2.38 -0.02 -0.33 16 29 H 0.07 0.48 7.35 -2.39 -0.02 0.46 16 30 H 0.13 0.30 7.60 -2.39 -0.02 0.28 16 31 H 0.18 -1.58 8.14 -2.38 -0.02 -1.60 16 32 H 0.18 -1.87 7.84 -2.39 -0.02 -1.88 16 33 H 0.32 9.05 8.90 -74.05 -0.66 8.39 16 34 H 0.33 8.12 8.90 -74.06 -0.66 7.46 16 35 H 0.11 -0.69 8.09 -2.39 -0.02 -0.71 16 36 H 0.13 -1.61 8.05 -2.39 -0.02 -1.63 16 37 H 0.10 0.42 7.30 -2.39 -0.02 0.40 16 38 H 0.07 0.65 8.14 -2.39 -0.02 0.63 16 39 H 0.09 0.95 7.44 -2.39 -0.02 0.93 16 40 H 0.08 1.44 6.98 -2.39 -0.02 1.42 16 41 H 0.15 7.15 8.06 -2.91 -0.02 7.13 16 Total: -1.00 -121.57 343.59 -6.14 -127.70 By element: Atomic # 1 Polarization: 34.03 SS G_CDS: -3.35 Total: 30.68 kcal Atomic # 6 Polarization: 46.04 SS G_CDS: 4.36 Total: 50.40 kcal Atomic # 7 Polarization: -32.50 SS G_CDS: -3.28 Total: -35.78 kcal Atomic # 8 Polarization: -169.13 SS G_CDS: -3.87 Total: -173.00 kcal Total: -121.57 -6.14 -127.70 kcal The number of atoms in the molecule is 41 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. REAL300009850824.mol2 42 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 99.022 kcal (2) G-P(sol) polarization free energy of solvation -121.570 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -22.548 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.135 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.705 kcal (6) G-S(sol) free energy of system = (1) + (5) -28.683 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.55 seconds