Wall clock time and date at job start Mon Jan 13 2020 20:25:47 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 1.21572 * 1 3 3 N 1.34777 * 119.99979 * 2 1 4 4 C 1.39680 * 119.99737 * 354.50232 * 3 2 1 5 5 C 1.38695 * 120.12593 * 334.98408 * 4 3 2 6 6 C 1.38289 * 120.02997 * 179.97438 * 5 4 3 7 7 Cl 1.73593 * 119.86058 * 179.97438 * 6 5 4 8 8 C 1.38487 * 120.28445 * 0.02562 * 6 5 4 9 9 C 1.38045 * 120.25116 * 0.02562 * 8 6 5 10 10 C 1.39204 * 119.96915 * 359.74563 * 9 8 6 11 11 C 1.48392 * 120.14264 * 180.25493 * 10 9 8 12 12 N 1.32880 * 126.66404 * 179.97438 * 11 10 9 13 13 N 1.28932 * 107.54760 * 179.83313 * 12 11 10 14 14 N 1.28733 * 109.11494 * 0.43146 * 13 12 11 15 15 N 1.28922 * 109.11638 * 359.72693 * 14 13 12 16 16 C 1.47751 * 119.99957 * 180.27593 * 2 1 3 17 17 C 1.39313 * 120.09335 * 179.72548 * 16 2 1 18 18 C 1.39146 * 119.73921 * 179.76843 * 17 16 2 19 Xx 1.57004 * 120.03035 * 180.22291 * 18 17 16 20 19 O 1.42002 * 119.99544 * 180.27616 * 19 18 17 21 20 O 1.41994 * 120.00266 * 0.28285 * 19 18 17 22 21 C 1.39556 * 119.94068 * 0.50395 * 18 17 16 23 22 C 1.38007 * 120.19092 * 359.74606 * 22 18 17 24 23 C 1.38278 * 120.26310 * 359.97438 * 23 22 18 25 24 Cl 1.73599 * 119.97092 * 179.97438 * 24 23 22 26 25 H 0.96997 * 120.00363 * 174.50528 * 3 2 1 27 26 H 1.08000 * 119.98605 * 359.96152 * 5 4 3 28 27 H 1.07995 * 119.87537 * 180.02562 * 8 6 5 29 28 H 1.08001 * 120.01906 * 179.97438 * 9 8 6 30 29 H 1.07998 * 120.13395 * 0.02562 * 17 16 2 31 30 H 0.96702 * 113.99447 * 180.02562 * 20 19 18 32 31 H 0.96693 * 114.00535 * 179.97438 * 21 19 18 33 32 H 1.07993 * 119.90663 * 179.72090 * 22 18 17 34 33 H 1.08008 * 119.86817 * 179.97438 * 23 22 18 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 1.2157 0.0000 0.0000 3 7 1.8896 1.1672 0.0000 4 6 1.1960 2.3741 -0.1159 5 6 -0.0469 2.4064 -0.7307 6 6 -0.7321 3.6022 -0.8439 7 17 -2.2871 3.6377 -1.6147 8 6 -0.1827 4.7718 -0.3458 9 6 1.0540 4.7532 0.2673 10 6 1.7508 3.5545 0.3912 11 6 3.0779 3.5292 1.0546 12 7 3.8508 2.4648 1.2427 13 7 4.9168 2.8609 1.8502 14 7 4.8374 4.1289 2.0575 15 7 3.7219 4.5656 1.5810 16 6 1.9545 -1.2795 -0.0062 17 6 3.3476 -1.2818 -0.0119 18 6 4.0359 -2.4911 -0.0128 19 8 6.3075 -3.7362 -0.0209 20 8 6.3241 -1.2768 -0.0082 21 6 3.3294 -3.6946 -0.0186 22 6 1.9493 -3.6893 -0.0181 23 6 1.2571 -2.4923 -0.0114 24 17 -0.4789 -2.4944 -0.0115 25 1 2.8562 1.1692 0.0804 26 1 -0.4796 1.4973 -1.1213 27 1 -0.7238 5.7019 -0.4374 28 1 1.4791 5.6677 0.6540 29 1 3.8913 -0.3487 -0.0115 30 1 7.2699 -3.6415 -0.0207 31 1 7.2851 -1.3842 -0.0091 32 1 3.8641 -4.6329 -0.0239 33 1 1.4078 -4.6238 -0.0230 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019924309.mol2 34 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 20:25:47 Heat of formation + Delta-G solvation = 161.652152 kcal Electronic energy + Delta-G solvation = -29066.925869 eV Core-core repulsion = 24416.371419 eV Total energy + Delta-G solvation = -4650.554450 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 365.022 amu Computer time = 0.92 seconds Orbital eigenvalues (eV) -43.53551 -42.28204 -40.79833 -39.46470 -37.88319 -37.56177 -36.06082 -33.61435 -33.43064 -33.28347 -33.06844 -32.68687 -32.04399 -30.99688 -30.06008 -26.16616 -24.82966 -24.53653 -23.68015 -22.64980 -21.91217 -21.68823 -19.61015 -18.76764 -18.11936 -17.65627 -17.10999 -16.89462 -16.56633 -16.36865 -16.02898 -15.96278 -15.89148 -15.32445 -15.17822 -15.07057 -14.87836 -14.64591 -14.57376 -14.34444 -13.60165 -13.28556 -13.19895 -13.12333 -12.86918 -12.67794 -12.40433 -11.95287 -11.58305 -11.46562 -11.42135 -11.32839 -11.09345 -11.04324 -10.91503 -10.86483 -10.76087 -10.63160 -10.24622 -9.61597 -8.99751 -6.61931 -3.18146 -1.26427 -0.92092 -0.20600 0.14888 0.58680 1.02340 1.12195 1.60091 1.81557 1.96330 1.99465 2.47313 2.78085 2.79517 2.92530 3.08486 3.23994 3.56133 3.70896 3.77443 4.00466 4.03733 4.10142 4.15350 4.20975 4.49607 4.62392 4.66635 4.72645 4.90253 5.11898 5.14096 5.35483 5.45374 5.61521 5.69579 5.99914 6.18391 6.33858 6.52672 6.62217 8.79445 Molecular weight = 365.02amu Principal moments of inertia in cm(-1) A = 0.007785 B = 0.004537 C = 0.002990 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3595.763126 B = 6170.155848 C = 9363.866405 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.495 6.495 2 C 0.556 3.444 3 N -0.653 5.653 4 C 0.165 3.835 5 C -0.122 4.122 6 C -0.014 4.014 7 Cl -0.049 7.049 8 C -0.110 4.110 9 C -0.066 4.066 10 C -0.023 4.023 11 C 0.092 3.908 12 N -0.393 5.393 13 N -0.201 5.201 14 N -0.206 5.206 15 N -0.380 5.380 16 C -0.089 4.089 17 C -0.074 4.074 18 C 0.316 3.684 19 O -0.708 6.708 20 O -0.721 6.721 21 C -0.038 4.038 22 C -0.033 4.033 23 C 0.025 3.975 24 Cl 0.023 6.977 25 H 0.424 0.576 26 H 0.165 0.835 27 H 0.170 0.830 28 H 0.142 0.858 29 H 0.158 0.842 30 H 0.340 0.660 31 H 0.336 0.664 32 H 0.217 0.783 33 H 0.246 0.754 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.755 -14.750 -7.996 23.712 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 -0.372 6.372 2 C 0.344 3.656 3 N -0.302 5.302 4 C 0.067 3.933 5 C -0.142 4.142 6 C -0.042 4.042 7 Cl -0.020 7.020 8 C -0.129 4.129 9 C -0.087 4.087 10 C -0.029 4.029 11 C -0.187 4.187 12 N -0.258 5.258 13 N -0.192 5.192 14 N -0.198 5.198 15 N -0.244 5.244 16 C -0.093 4.093 17 C -0.093 4.093 18 C 0.307 3.693 19 O -0.539 6.539 20 O -0.551 6.551 21 C -0.055 4.055 22 C -0.050 4.050 23 C -0.003 4.003 24 Cl 0.053 6.947 25 H 0.269 0.731 26 H 0.182 0.818 27 H 0.188 0.812 28 H 0.160 0.840 29 H 0.175 0.825 30 H 0.176 0.824 31 H 0.171 0.829 32 H 0.234 0.766 33 H 0.262 0.738 Dipole moment (debyes) X Y Z Total from point charges -18.313 -14.800 -7.533 24.722 hybrid contribution 2.929 0.755 -0.003 3.025 sum -15.384 -14.045 -7.537 22.153 Atomic orbital electron populations 1.90847 1.11805 1.86537 1.47966 1.17956 0.87230 0.83093 0.77312 1.43941 1.13100 1.03918 1.69262 1.17525 0.93363 0.84445 0.97989 1.21090 0.93266 0.99286 1.00600 1.20763 0.88996 0.94349 1.00132 1.98355 1.25526 1.98791 1.79342 1.21164 0.94704 0.98452 0.98599 1.21043 0.93844 0.96478 0.97367 1.17618 0.90634 0.94550 1.00084 1.24310 0.98883 0.88459 1.07028 1.74148 1.02196 1.29114 1.20335 1.77937 1.17232 1.07009 1.17015 1.77938 1.14143 1.05710 1.21977 1.74812 1.03350 1.29686 1.16536 1.19311 0.87118 0.94719 1.08191 1.21554 0.90763 1.00140 0.96844 1.28428 0.36702 0.94327 1.09814 1.93387 1.23966 1.36582 1.99982 1.93500 1.23479 1.38195 1.99974 1.22268 0.90711 0.98339 0.94214 1.21763 0.86779 0.99351 0.97084 1.21651 0.89712 0.92621 0.96348 1.98505 1.02534 1.98550 1.95136 0.73112 0.81810 0.81221 0.83977 0.82506 0.82398 0.82895 0.76624 0.73771 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 -0.50 -14.77 11.12 -3.94 -0.04 -14.82 16 2 C 0.56 16.67 7.56 86.76 0.66 17.33 16 3 N -0.65 -23.83 4.96 -305.64 -1.51 -25.35 16 4 C 0.16 6.19 6.43 38.41 0.25 6.44 16 5 C -0.12 -3.83 8.48 22.39 0.19 -3.64 16 6 C -0.01 -0.39 6.32 22.34 0.14 -0.25 16 7 Cl -0.05 -1.12 28.94 -2.72 -0.08 -1.20 16 8 C -0.11 -3.01 9.81 22.28 0.22 -2.79 16 9 C -0.07 -2.33 9.69 22.46 0.22 -2.11 16 10 C -0.02 -0.98 5.89 -19.93 -0.12 -1.10 16 11 C 0.09 4.91 7.88 137.39 1.08 5.99 16 12 N -0.39 -21.95 9.58 -52.26 -0.50 -22.45 16 13 N -0.20 -12.34 13.45 37.02 0.50 -11.84 16 14 N -0.21 -12.72 13.45 37.02 0.50 -12.22 16 15 N -0.38 -21.93 12.15 -52.26 -0.64 -22.57 16 16 C -0.09 -2.07 5.87 -20.10 -0.12 -2.19 16 17 C -0.07 -2.02 9.24 22.75 0.21 -1.81 16 18 C 0.32 7.81 9.79 22.81 0.22 8.03 16 19 O -0.71 -25.48 17.23 -127.47 -2.20 -27.68 16 20 O -0.72 -33.20 17.24 -127.47 -2.20 -35.40 16 21 C -0.04 -0.44 9.74 22.53 0.22 -0.22 16 22 C -0.03 -0.19 9.80 22.22 0.22 0.02 16 23 C 0.03 0.37 6.36 22.68 0.14 0.51 16 24 Cl 0.02 0.35 26.00 -2.72 -0.07 0.28 16 25 H 0.42 17.22 4.00 -92.71 -0.37 16.85 16 26 H 0.16 4.88 5.79 -2.91 -0.02 4.87 16 27 H 0.17 3.41 8.06 -2.91 -0.02 3.39 16 28 H 0.14 5.00 7.88 -2.91 -0.02 4.97 16 29 H 0.16 5.58 6.12 -2.91 -0.02 5.57 16 30 H 0.34 11.00 8.90 -74.06 -0.66 10.34 16 31 H 0.34 13.60 8.90 -74.06 -0.66 12.94 16 32 H 0.22 1.55 7.76 -2.91 -0.02 1.52 16 33 H 0.25 -1.21 8.06 -2.91 -0.02 -1.23 16 Total: -1.00 -85.28 332.47 -4.53 -89.80 By element: Atomic # 1 Polarization: 61.04 SS G_CDS: -1.82 Total: 59.22 kcal Atomic # 6 Polarization: 20.69 SS G_CDS: 3.53 Total: 24.22 kcal Atomic # 7 Polarization: -92.77 SS G_CDS: -1.65 Total: -94.43 kcal Atomic # 8 Polarization: -73.46 SS G_CDS: -4.44 Total: -77.90 kcal Atomic # 17 Polarization: -0.77 SS G_CDS: -0.15 Total: -0.92 kcal Total: -85.28 -4.53 -89.80 kcal The number of atoms in the molecule is 33 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. REAL300019924309.mol2 34 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 251.456 kcal (2) G-P(sol) polarization free energy of solvation -85.278 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.178 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.526 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.804 kcal (6) G-S(sol) free energy of system = (1) + (5) 161.652 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.92 seconds