Wall clock time and date at job start Fri Jan 17 2020 00:11:51 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= 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 1.21921 * 1 3 3 O 1.21922 * 120.00207 * 2 1 4 4 C 1.50698 * 119.99731 * 179.97438 * 2 1 3 5 5 C 1.53001 * 112.90955 * 22.86621 * 4 2 1 6 6 C 1.52999 * 109.47241 * 66.02346 * 5 4 2 7 7 C 1.52996 * 109.46968 * 185.26957 * 6 5 4 8 8 C 1.53007 * 109.46755 * 179.97438 * 7 6 5 9 9 N 1.46906 * 109.47072 * 179.97438 * 8 7 6 10 10 H 1.00899 * 109.46917 * 300.00467 * 9 8 7 11 11 H 1.00898 * 109.47173 * 59.99707 * 9 8 7 12 12 C 1.46891 * 109.47195 * 180.02562 * 9 8 7 13 13 C 1.50697 * 109.47251 * 180.02562 * 12 9 8 14 14 C 1.38351 * 119.93782 * 269.71895 * 13 12 9 15 15 C 1.38393 * 120.24763 * 179.76067 * 14 13 12 16 16 C 1.37958 * 120.11644 * 0.51976 * 15 14 13 17 17 C 1.39412 * 119.88020 * 359.73597 * 16 15 14 18 Xx 1.56992 * 120.12214 * 179.97438 * 17 16 15 19 18 O 1.42003 * 120.00012 * 180.02562 * 18 17 16 20 19 O 1.41999 * 120.00257 * 0.02562 * 18 17 16 21 20 C 1.38000 * 119.94122 * 89.99655 * 13 12 9 22 21 C 1.53788 * 113.61682 * 154.11546 * 4 2 1 23 22 C 1.53783 * 87.17383 * 89.15564 * 22 4 2 24 23 C 1.53789 * 87.07780 * 25.39556 * 23 22 4 25 24 H 1.08994 * 109.47384 * 186.02866 * 5 4 2 26 25 H 1.09008 * 109.46626 * 306.02812 * 5 4 2 27 26 H 1.09000 * 109.47191 * 305.27072 * 6 5 4 28 27 H 1.09004 * 109.47109 * 65.26802 * 6 5 4 29 28 H 1.08994 * 109.47239 * 299.99676 * 7 6 5 30 29 H 1.09000 * 109.47250 * 60.00492 * 7 6 5 31 30 H 1.08994 * 109.47049 * 299.99873 * 8 7 6 32 31 H 1.09000 * 109.46773 * 60.00282 * 8 7 6 33 32 H 1.09000 * 109.46960 * 300.00053 * 12 9 8 34 33 H 1.09004 * 109.47430 * 59.99837 * 12 9 8 35 34 H 1.08002 * 119.87510 * 0.02562 * 14 13 12 36 35 H 1.07993 * 119.94174 * 180.23584 * 15 14 13 37 36 H 1.07999 * 120.05843 * 179.76693 * 16 15 14 38 37 H 0.96701 * 113.99780 * 179.97438 * 19 18 17 39 38 H 0.96697 * 114.00690 * 180.02562 * 20 18 17 40 39 H 1.07993 * 120.06003 * 359.95464 * 21 13 12 41 40 H 1.09007 * 113.61029 * 334.56832 * 22 4 2 42 41 H 1.08993 * 113.61468 * 203.75341 * 22 4 2 43 42 H 1.09001 * 113.61286 * 139.93922 * 23 22 4 44 43 H 1.09001 * 113.61780 * 270.76436 * 23 22 4 45 44 H 1.08994 * 113.61500 * 89.11237 * 24 23 22 46 45 H 1.09007 * 113.60898 * 219.93305 * 24 23 22 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3051 0.0006 5 6 1.1458 -2.4704 -0.5465 6 6 0.8617 -2.2409 -2.0323 7 6 -0.0735 -3.3365 -2.5478 8 6 -0.3581 -3.1066 -4.0335 9 7 -1.2556 -4.1589 -4.5288 10 1 -0.8179 -5.0597 -4.4055 11 1 -2.1220 -4.1326 -4.0123 12 6 -1.5284 -3.9385 -5.9552 13 6 -2.4495 -5.0177 -6.4631 14 6 -1.9229 -6.1849 -6.9869 15 6 -2.7629 -7.1822 -7.4505 16 6 -4.1312 -7.0125 -7.4025 17 6 -4.6673 -5.8362 -6.8807 18 8 -6.7668 -4.4374 -6.2922 19 8 -7.0879 -6.6560 -7.3040 20 6 -3.8167 -4.8374 -6.4102 21 6 3.3786 -1.2052 -0.6146 22 6 3.8866 -0.8522 0.7933 23 6 2.6679 -1.6154 1.3387 24 1 1.7012 -3.4000 -0.4222 25 1 0.2036 -2.5344 -0.0021 26 1 0.3895 -1.2676 -2.1658 27 1 1.7978 -2.2701 -2.5900 28 1 0.3987 -4.3097 -2.4144 29 1 -1.0096 -3.3073 -1.9902 30 1 -0.8305 -2.1334 -4.1666 31 1 0.5778 -3.1356 -4.5914 32 1 -2.0010 -2.9654 -6.0886 33 1 -0.5922 -3.9673 -6.5129 34 1 -0.8522 -6.3201 -7.0301 35 1 -2.3466 -8.0929 -7.8549 36 1 -4.7858 -7.7898 -7.7681 37 1 -7.7332 -4.4064 -6.2994 38 1 -8.0279 -6.4427 -7.2280 39 1 -4.2266 -3.9244 -6.0046 40 1 3.4839 -0.3923 -1.3333 41 1 3.7590 -2.1547 -0.9909 42 1 4.8403 -1.3173 1.0427 43 1 3.8672 0.2159 1.0096 44 1 2.8530 -2.6777 1.4971 45 1 2.2004 -1.1344 2.1980 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018443957.mol2 46 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 00:11:51 Heat of formation + Delta-G solvation = 56.809389 kcal Electronic energy + Delta-G solvation = -24789.353405 eV Core-core repulsion = 20930.424296 eV Total energy + Delta-G solvation = -3858.929109 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.189 amu Computer time = 0.99 seconds Orbital eigenvalues (eV) -41.88710 -41.05383 -40.04164 -37.84588 -35.88664 -34.72089 -33.50538 -33.22710 -32.63523 -32.28423 -30.52962 -27.63207 -26.60053 -26.03040 -24.06426 -23.80576 -22.89636 -22.17166 -21.73325 -19.98181 -18.63725 -18.31910 -17.43167 -17.22757 -16.95521 -16.82254 -16.36753 -15.89614 -15.80331 -15.71079 -15.59098 -15.19489 -14.83950 -14.80948 -14.69210 -14.45184 -13.98039 -13.73875 -13.63225 -13.34231 -13.21090 -13.09827 -12.74150 -12.48335 -12.25448 -11.98453 -11.83017 -11.43953 -11.40807 -11.30444 -10.94431 -10.88215 -10.79797 -10.75149 -10.31023 -10.24388 -10.15595 -9.33693 -6.69556 -2.87372 -0.77482 -0.59925 1.12463 1.91354 2.50031 2.81584 3.01504 3.04341 3.14164 3.38110 3.42406 3.52428 3.64864 3.77569 3.80814 3.85473 3.97338 4.03149 4.06428 4.14851 4.28460 4.34931 4.36241 4.47975 4.56797 4.57963 4.65432 4.71187 4.73037 4.77486 4.79082 4.83382 4.84786 4.89776 4.94492 5.06454 5.12727 5.13585 5.19725 5.30974 5.34155 5.59236 5.65478 5.79055 6.24323 6.42728 8.15940 8.48090 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.736 6.736 2 C 0.488 3.512 3 O -0.745 6.745 4 C -0.153 4.153 5 C -0.082 4.082 6 C -0.114 4.114 7 C -0.140 4.140 8 C 0.011 3.989 9 N -0.495 5.495 10 H 0.449 0.551 11 H 0.436 0.564 12 C 0.055 3.945 13 C -0.076 4.076 14 C -0.041 4.041 15 C -0.052 4.052 16 C -0.102 4.102 17 C 0.301 3.699 18 O -0.744 6.744 19 O -0.756 6.756 20 C -0.090 4.090 21 C -0.098 4.098 22 C -0.143 4.143 23 C -0.123 4.123 24 H 0.094 0.906 25 H 0.036 0.964 26 H 0.022 0.978 27 H 0.084 0.916 28 H 0.120 0.880 29 H 0.071 0.929 30 H 0.122 0.878 31 H 0.166 0.834 32 H 0.153 0.847 33 H 0.202 0.798 34 H 0.234 0.766 35 H 0.209 0.791 36 H 0.160 0.840 37 H 0.335 0.665 38 H 0.332 0.668 39 H 0.181 0.819 40 H 0.036 0.964 41 H 0.123 0.877 42 H 0.090 0.910 43 H 0.039 0.961 44 H 0.119 0.881 45 H 0.020 0.980 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.234 -27.146 -24.100 36.546 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 -0.654 6.654 2 C 0.327 3.673 3 O -0.663 6.663 4 C -0.155 4.155 5 C -0.119 4.119 6 C -0.153 4.153 7 C -0.177 4.177 8 C -0.111 4.111 9 N 0.013 4.987 10 H 0.285 0.715 11 H 0.269 0.731 12 C -0.066 4.066 13 C -0.077 4.077 14 C -0.058 4.058 15 C -0.068 4.068 16 C -0.119 4.119 17 C 0.295 3.705 18 O -0.576 6.576 19 O -0.587 6.587 20 C -0.107 4.107 21 C -0.135 4.135 22 C -0.180 4.180 23 C -0.160 4.160 24 H 0.112 0.888 25 H 0.055 0.945 26 H 0.041 0.959 27 H 0.102 0.898 28 H 0.139 0.861 29 H 0.090 0.910 30 H 0.140 0.860 31 H 0.184 0.816 32 H 0.171 0.829 33 H 0.220 0.780 34 H 0.250 0.750 35 H 0.226 0.774 36 H 0.177 0.823 37 H 0.170 0.830 38 H 0.167 0.833 39 H 0.198 0.802 40 H 0.055 0.945 41 H 0.141 0.859 42 H 0.108 0.892 43 H 0.058 0.942 44 H 0.137 0.863 45 H 0.039 0.961 Dipole moment (debyes) X Y Z Total from point charges 5.689 -26.735 -24.326 36.591 hybrid contribution -3.855 0.896 0.948 4.069 sum 1.834 -25.839 -23.378 34.893 Atomic orbital electron populations 1.90525 1.19918 1.91580 1.63421 1.18867 0.85807 0.88070 0.74506 1.90592 1.74599 1.37868 1.63288 1.22899 0.96390 0.97919 0.98276 1.21235 0.98364 0.95379 0.96922 1.21335 1.00613 0.98432 0.94889 1.21919 1.01074 1.00743 0.93981 1.23652 0.98592 0.92327 0.96550 1.44017 1.20053 1.19722 1.14941 0.71526 0.73073 1.22766 1.04828 0.99655 0.79385 1.19786 0.85619 0.98117 1.04197 1.22586 1.05135 0.88759 0.89315 1.22018 0.84034 1.03301 0.97489 1.22359 0.96229 0.95741 0.97605 1.28705 0.33542 0.98247 1.09968 1.93306 1.23189 1.51192 1.89928 1.93363 1.24632 1.50708 1.90036 1.22040 0.89809 1.00244 0.98636 1.22660 0.93919 1.01418 0.95509 1.22704 0.97977 0.99077 0.98270 1.22892 0.96750 1.01236 0.95160 0.88771 0.94510 0.95871 0.89791 0.86147 0.90978 0.86010 0.81613 0.82908 0.78043 0.74997 0.77448 0.82299 0.83030 0.83289 0.80164 0.94496 0.85927 0.89178 0.94227 0.86272 0.96121 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 -0.74 -35.04 16.65 19.05 0.32 -34.72 16 2 C 0.49 20.66 6.53 71.24 0.47 21.12 16 3 O -0.74 -38.89 16.13 19.05 0.31 -38.59 16 4 C -0.15 -3.40 0.94 -52.34 -0.05 -3.44 16 5 C -0.08 -0.57 4.31 30.59 0.13 -0.44 16 6 C -0.11 0.55 4.90 30.59 0.15 0.70 16 7 C -0.14 3.70 5.44 30.60 0.17 3.87 16 8 C 0.01 -0.48 5.37 86.30 0.46 -0.01 16 9 N -0.49 26.64 1.74 -517.93 -0.90 25.74 16 10 H 0.45 -27.38 8.66 -89.69 -0.78 -28.16 16 11 H 0.44 -23.16 8.66 -89.70 -0.78 -23.94 16 12 C 0.06 -2.91 5.50 85.56 0.47 -2.44 16 13 C -0.08 3.33 5.35 -19.89 -0.11 3.22 16 14 C -0.04 1.85 9.70 22.33 0.22 2.06 16 15 C -0.05 1.83 10.04 22.24 0.22 2.06 16 16 C -0.10 2.19 9.75 22.49 0.22 2.41 16 17 C 0.30 -4.39 9.80 22.83 0.22 -4.17 16 18 O -0.74 -8.65 17.25 -127.47 -2.20 -10.85 16 19 O -0.76 -10.64 17.25 -127.47 -2.20 -12.84 16 20 C -0.09 2.54 9.40 22.49 0.21 2.75 16 21 C -0.10 -1.55 6.37 31.12 0.20 -1.35 16 22 C -0.14 -2.91 7.67 31.12 0.24 -2.67 16 23 C -0.12 -2.45 7.22 31.18 0.23 -2.23 16 24 H 0.09 -0.22 8.06 -2.39 -0.02 -0.24 16 25 H 0.04 0.48 7.87 -2.38 -0.02 0.46 16 26 H 0.02 0.18 7.06 -2.39 -0.02 0.16 16 27 H 0.08 -0.78 7.78 -2.39 -0.02 -0.80 16 28 H 0.12 -4.06 8.14 -2.39 -0.02 -4.08 16 29 H 0.07 -1.64 8.14 -2.39 -0.02 -1.66 16 30 H 0.12 -4.57 8.14 -2.39 -0.02 -4.59 16 31 H 0.17 -7.83 8.14 -2.39 -0.02 -7.85 16 32 H 0.15 -7.79 8.08 -2.39 -0.02 -7.81 16 33 H 0.20 -12.14 8.08 -2.39 -0.02 -12.16 16 34 H 0.23 -13.02 8.06 -2.91 -0.02 -13.04 16 35 H 0.21 -8.35 8.06 -2.91 -0.02 -8.37 16 36 H 0.16 -2.48 7.77 -2.91 -0.02 -2.50 16 37 H 0.33 3.59 8.90 -74.06 -0.66 2.93 16 38 H 0.33 4.05 8.90 -74.06 -0.66 3.39 16 39 H 0.18 -4.77 7.77 -2.91 -0.02 -4.79 16 40 H 0.04 0.79 7.90 -2.38 -0.02 0.77 16 41 H 0.12 0.45 8.10 -2.39 -0.02 0.43 16 42 H 0.09 1.10 8.14 -2.39 -0.02 1.08 16 43 H 0.04 1.21 7.27 -2.39 -0.02 1.19 16 44 H 0.12 1.14 8.04 -2.39 -0.02 1.12 16 45 H 0.02 0.55 8.10 -2.38 -0.02 0.53 16 Total: 0.00 -153.24 371.14 -4.50 -157.73 By element: Atomic # 1 Polarization: -104.65 SS G_CDS: -3.27 Total: -107.92 kcal Atomic # 6 Polarization: 17.99 SS G_CDS: 3.45 Total: 21.44 kcal Atomic # 7 Polarization: 26.64 SS G_CDS: -0.90 Total: 25.74 kcal Atomic # 8 Polarization: -93.22 SS G_CDS: -3.77 Total: -96.99 kcal Total: -153.24 -4.50 -157.73 kcal The number of atoms in the molecule is 45 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. REAL300018443957.mol2 46 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 214.541 kcal (2) G-P(sol) polarization free energy of solvation -153.236 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.305 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.496 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -157.732 kcal (6) G-S(sol) free energy of system = (1) + (5) 56.809 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.99 seconds