Wall clock time and date at job start Fri Jan 17 2020 00:24:51 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 C 2 2 C 1.52999 * 1 3 3 C 1.53001 * 111.24861 * 2 1 4 4 O 1.46478 * 111.05580 * 234.76370 * 2 1 3 5 5 C 1.46003 * 101.80933 * 241.79624 * 4 2 1 6 6 C 1.52995 * 117.30370 * 179.56763 * 5 4 2 7 7 N 1.46901 * 109.47266 * 57.71247 * 6 5 4 8 8 H 1.00893 * 109.47319 * 60.00049 * 7 6 5 9 9 H 1.00899 * 109.46902 * 299.99396 * 7 6 5 10 10 C 1.46905 * 109.47104 * 180.02562 * 7 6 5 11 11 C 1.50698 * 109.47141 * 180.02562 * 10 7 6 12 12 C 1.38367 * 119.88025 * 90.00073 * 11 10 7 13 13 C 1.37972 * 120.12015 * 180.23494 * 12 11 10 14 14 C 1.39396 * 119.87940 * 359.51325 * 13 12 11 15 Xx 1.56990 * 120.12120 * 180.23537 * 14 13 12 16 15 O 1.42009 * 120.00140 * 180.24714 * 15 14 13 17 16 O 1.41999 * 120.00418 * 0.24924 * 15 14 13 18 17 C 1.39387 * 119.75447 * 0.47981 * 14 13 12 19 18 C 1.37980 * 119.87944 * 359.75381 * 18 14 13 20 19 C 1.55598 * 109.44677 * 318.90166 * 5 4 2 21 20 C 1.56046 * 80.84098 * 59.71491 * 20 5 4 22 21 C 1.50697 * 120.46882 * 163.64438 * 21 20 5 23 22 O 1.21917 * 120.00018 * 316.37172 * 22 21 20 24 23 O 1.21925 * 119.99576 * 136.37890 * 22 21 20 25 24 C 1.54826 * 103.95361 * 45.01477 * 5 4 2 26 25 H 1.08999 * 109.47277 * 294.94857 * 1 2 3 27 26 H 1.09000 * 109.47356 * 54.95496 * 1 2 3 28 27 H 1.09004 * 109.46747 * 174.94740 * 1 2 3 29 28 H 1.09001 * 109.46818 * 185.04355 * 3 2 1 30 29 H 1.08996 * 109.47047 * 305.04395 * 3 2 1 31 30 H 1.09002 * 109.47134 * 65.05317 * 3 2 1 32 31 H 1.09000 * 109.46844 * 297.70956 * 6 5 4 33 32 H 1.08996 * 109.46996 * 177.71483 * 6 5 4 34 33 H 1.09000 * 109.46981 * 59.99724 * 10 7 6 35 34 H 1.08996 * 109.47021 * 300.00152 * 10 7 6 36 35 H 1.08002 * 119.93584 * 359.95030 * 12 11 10 37 36 H 1.07998 * 120.06208 * 179.72250 * 13 12 11 38 37 H 0.96697 * 113.99796 * 179.97438 * 16 15 14 39 38 H 0.96705 * 114.00490 * 179.97438 * 17 15 14 40 39 H 1.08004 * 120.06325 * 179.77121 * 18 14 13 41 40 H 1.07992 * 119.93983 * 179.97438 * 19 18 14 42 41 H 1.09003 * 114.62734 * 172.69274 * 20 5 4 43 42 H 1.08993 * 114.63635 * 306.72534 * 20 5 4 44 43 H 1.08997 * 114.55344 * 47.47320 * 25 5 4 45 44 H 1.09000 * 114.55025 * 181.20142 * 25 5 4 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0845 1.4260 0.0000 4 8 2.0563 -0.7887 -1.1165 5 6 2.7939 -1.8383 -0.4194 6 6 3.4954 -2.8921 -1.2786 7 7 4.4397 -2.2316 -2.1898 8 1 5.1265 -1.7242 -1.6525 9 1 3.9386 -1.5905 -2.7864 10 6 5.1128 -3.2434 -3.0151 11 6 6.0819 -2.5660 -3.9494 12 6 7.3899 -2.3543 -3.5510 13 6 8.2801 -1.7302 -4.4006 14 6 7.8622 -1.3217 -5.6662 15 8 8.4419 -0.1962 -7.9262 16 8 10.2147 -0.3975 -6.2334 17 6 6.5433 -1.5376 -6.0623 18 6 5.6603 -2.1583 -5.2028 19 6 3.5598 -1.2201 0.7857 20 6 2.1032 -0.8381 1.1948 21 6 1.7921 -0.4160 2.6076 22 8 2.2692 -1.0303 3.5464 23 8 1.0632 0.5398 2.8117 24 6 1.8308 -2.2864 0.7070 25 1 -0.3634 0.4335 0.9318 26 1 -0.3634 0.5901 -0.8413 27 1 -0.3633 -1.0237 -0.0905 28 1 3.1703 1.3936 -0.0903 29 1 1.6662 1.9785 -0.8413 30 1 1.8122 1.9217 0.9318 31 1 2.7534 -3.4402 -1.8590 32 1 4.0366 -3.5847 -0.6341 33 1 4.3705 -3.7913 -3.5956 34 1 5.6539 -3.9364 -2.3709 35 1 7.7135 -2.6742 -2.5715 36 1 9.2996 -1.5615 -4.0870 37 1 9.1331 0.2282 -8.4527 38 1 10.7604 0.0428 -6.8994 39 1 6.2132 -1.2198 -7.0403 40 1 4.6381 -2.3257 -5.5085 41 1 4.0395 -1.9477 1.4405 42 1 4.1976 -0.3733 0.5327 43 1 0.8070 -2.4696 0.3812 44 1 2.2266 -3.0662 1.3576 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018526581.mol2 45 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 00:24:51 Heat of formation + Delta-G solvation = 72.701551 kcal Electronic energy + Delta-G solvation = -27791.599440 eV Core-core repulsion = 23641.988754 eV Total energy + Delta-G solvation = -4149.610686 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.173 amu Computer time = 1.05 seconds Orbital eigenvalues (eV) -43.16531 -41.62690 -39.79619 -38.96066 -35.42875 -34.57960 -33.77279 -33.23429 -32.94589 -32.90263 -32.59449 -29.26648 -28.79873 -26.70217 -25.88023 -24.91325 -24.40359 -22.90737 -22.17441 -21.42277 -19.86369 -19.25018 -18.35066 -17.41709 -17.01847 -16.90013 -16.81600 -16.21217 -16.17008 -15.68393 -15.62378 -15.59177 -15.45499 -15.32098 -15.30487 -14.98688 -14.58700 -14.44026 -13.88461 -13.79963 -13.59830 -13.37558 -13.29665 -13.15289 -12.99285 -12.81298 -12.58216 -12.48009 -12.35062 -11.39602 -11.30956 -11.29389 -11.00753 -10.86817 -10.74461 -10.70767 -10.32002 -10.30529 -10.21238 -9.50138 -6.68790 -2.83926 -0.91623 -0.37978 1.05715 1.91031 2.17865 2.70588 2.73971 2.77009 2.84092 3.11504 3.11784 3.22363 3.32995 3.36702 3.57773 3.62714 3.63844 3.87398 4.02478 4.05502 4.15552 4.24207 4.35646 4.38548 4.40212 4.48792 4.53078 4.58618 4.59978 4.65550 4.70860 4.72384 4.78095 4.79495 4.83294 4.86794 4.89514 4.95140 4.99695 5.10167 5.12231 5.26178 5.33392 5.51234 6.26937 6.44890 8.14194 8.40677 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C 0.143 3.857 3 C -0.144 4.144 4 O -0.337 6.337 5 C 0.071 3.929 6 C 0.069 3.931 7 N -0.507 5.507 8 H 0.441 0.559 9 H 0.443 0.557 10 C 0.056 3.944 11 C -0.109 4.109 12 C -0.016 4.016 13 C -0.124 4.124 14 C 0.326 3.674 15 O -0.751 6.751 16 O -0.752 6.752 17 C -0.124 4.124 18 C -0.015 4.015 19 C -0.128 4.128 20 C -0.221 4.221 21 C 0.494 3.506 22 O -0.743 6.743 23 O -0.733 6.733 24 C -0.141 4.141 25 H 0.038 0.962 26 H 0.076 0.924 27 H 0.065 0.935 28 H 0.078 0.922 29 H 0.076 0.924 30 H 0.034 0.966 31 H 0.180 0.820 32 H 0.190 0.810 33 H 0.189 0.811 34 H 0.190 0.810 35 H 0.228 0.772 36 H 0.165 0.835 37 H 0.333 0.667 38 H 0.333 0.667 39 H 0.166 0.834 40 H 0.228 0.772 41 H 0.118 0.882 42 H 0.087 0.913 43 H 0.069 0.931 44 H 0.105 0.895 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.088 -18.745 -19.506 27.966 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 C -0.206 4.206 2 C 0.105 3.895 3 C -0.201 4.201 4 O -0.257 6.257 5 C 0.031 3.969 6 C -0.053 4.053 7 N 0.001 4.999 8 H 0.275 0.725 9 H 0.278 0.722 10 C -0.064 4.064 11 C -0.109 4.109 12 C -0.033 4.033 13 C -0.142 4.142 14 C 0.320 3.680 15 O -0.583 6.583 16 O -0.583 6.583 17 C -0.141 4.141 18 C -0.032 4.032 19 C -0.166 4.166 20 C -0.223 4.223 21 C 0.333 3.667 22 O -0.662 6.662 23 O -0.651 6.651 24 C -0.179 4.179 25 H 0.057 0.943 26 H 0.095 0.905 27 H 0.084 0.916 28 H 0.097 0.903 29 H 0.095 0.905 30 H 0.053 0.947 31 H 0.198 0.802 32 H 0.207 0.793 33 H 0.206 0.794 34 H 0.208 0.792 35 H 0.245 0.755 36 H 0.183 0.817 37 H 0.168 0.832 38 H 0.168 0.832 39 H 0.183 0.817 40 H 0.244 0.756 41 H 0.136 0.864 42 H 0.106 0.894 43 H 0.088 0.912 44 H 0.124 0.876 Dipole moment (debyes) X Y Z Total from point charges 5.904 -19.609 -18.404 27.533 hybrid contribution 1.678 2.768 -1.013 3.392 sum 7.582 -16.841 -19.417 26.798 Atomic orbital electron populations 1.21905 0.94403 1.02525 1.01810 1.22322 0.93295 0.91204 0.82710 1.21836 1.01844 0.94707 1.01708 1.89700 1.68335 1.40867 1.26816 1.24117 0.93122 0.89909 0.89797 1.23352 0.94969 0.92442 0.94568 1.44066 1.18551 1.19156 1.18151 0.72503 0.72243 1.22862 0.98418 0.89708 0.95385 1.20451 0.95010 0.99760 0.95686 1.21996 0.89684 0.91986 0.99618 1.22172 1.05810 0.98609 0.87568 1.29204 0.71171 0.93550 0.74036 1.93352 1.34868 1.84358 1.45733 1.93355 1.41077 1.83916 1.39999 1.22170 0.86431 1.00109 1.05398 1.21989 1.00098 0.91226 0.89914 1.24431 0.92845 1.02160 0.97123 1.25370 1.02111 0.98426 0.96431 1.18451 0.78682 0.81424 0.88105 1.90607 1.63532 1.63779 1.48306 1.90613 1.47893 1.37367 1.89187 1.24314 1.00853 0.94765 0.97951 0.94318 0.90484 0.91571 0.90335 0.90507 0.94706 0.80217 0.79309 0.79369 0.79228 0.75530 0.81743 0.83191 0.83197 0.81696 0.75594 0.86376 0.89423 0.91233 0.87637 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 C -0.15 -1.57 8.89 71.98 0.64 -0.93 16 2 C 0.14 0.77 0.82 -9.46 -0.01 0.76 16 3 C -0.14 -1.05 8.99 71.98 0.65 -0.40 16 4 O -0.34 4.35 11.21 -148.98 -1.67 2.68 16 5 C 0.07 -1.49 2.12 -14.75 -0.03 -1.52 16 6 C 0.07 -3.13 5.67 86.30 0.49 -2.65 16 7 N -0.51 27.76 1.74 -517.94 -0.90 26.85 16 8 H 0.44 -24.75 8.66 -89.70 -0.78 -25.53 16 9 H 0.44 -24.40 8.45 -89.69 -0.76 -25.15 16 10 C 0.06 -3.30 5.49 85.56 0.47 -2.83 16 11 C -0.11 5.09 5.36 -19.80 -0.11 4.99 16 12 C -0.02 0.63 9.68 22.24 0.22 0.84 16 13 C -0.12 2.85 9.75 22.49 0.22 3.07 16 14 C 0.33 -4.13 9.80 22.83 0.22 -3.90 16 15 O -0.75 -10.91 17.25 -127.47 -2.20 -13.11 16 16 O -0.75 -11.03 17.25 -127.47 -2.20 -13.22 16 17 C -0.12 2.86 9.75 22.49 0.22 3.08 16 18 C -0.02 0.60 9.68 22.24 0.22 0.82 16 19 C -0.13 0.98 7.40 28.43 0.21 1.19 16 20 C -0.22 -2.61 1.20 -55.25 -0.07 -2.68 16 21 C 0.49 18.22 7.74 71.23 0.55 18.77 16 22 O -0.74 -33.54 17.96 19.06 0.34 -33.20 16 23 O -0.73 -33.91 15.11 19.04 0.29 -33.62 16 24 C -0.14 0.36 7.17 27.87 0.20 0.56 16 25 H 0.04 0.87 6.76 -2.39 -0.02 0.86 16 26 H 0.08 0.42 8.14 -2.39 -0.02 0.40 16 27 H 0.07 0.48 6.58 -2.38 -0.02 0.46 16 28 H 0.08 0.05 7.18 -2.39 -0.02 0.03 16 29 H 0.08 0.21 8.14 -2.39 -0.02 0.19 16 30 H 0.03 0.69 7.07 -2.39 -0.02 0.68 16 31 H 0.18 -9.10 8.14 -2.39 -0.02 -9.12 16 32 H 0.19 -9.70 8.14 -2.39 -0.02 -9.72 16 33 H 0.19 -11.94 8.08 -2.39 -0.02 -11.96 16 34 H 0.19 -12.08 8.08 -2.39 -0.02 -12.10 16 35 H 0.23 -11.16 8.06 -2.91 -0.02 -11.18 16 36 H 0.17 -2.88 7.77 -2.91 -0.02 -2.90 16 37 H 0.33 4.21 8.90 -74.06 -0.66 3.55 16 38 H 0.33 4.25 8.90 -74.05 -0.66 3.59 16 39 H 0.17 -2.93 7.77 -2.91 -0.02 -2.95 16 40 H 0.23 -11.12 8.06 -2.91 -0.02 -11.14 16 41 H 0.12 -0.94 7.83 -2.39 -0.02 -0.96 16 42 H 0.09 -0.94 7.24 -2.39 -0.02 -0.95 16 43 H 0.07 -0.02 6.52 -2.39 -0.02 -0.04 16 44 H 0.11 -0.30 7.83 -2.39 -0.02 -0.32 16 Total: 0.00 -153.28 362.35 -5.45 -158.73 By element: Atomic # 1 Polarization: -111.07 SS G_CDS: -3.20 Total: -114.27 kcal Atomic # 6 Polarization: 15.06 SS G_CDS: 4.09 Total: 19.15 kcal Atomic # 7 Polarization: 27.76 SS G_CDS: -0.90 Total: 26.85 kcal Atomic # 8 Polarization: -85.03 SS G_CDS: -5.44 Total: -90.47 kcal Total: -153.28 -5.45 -158.73 kcal The number of atoms in the molecule is 44 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. REAL300018526581.mol2 45 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 231.436 kcal (2) G-P(sol) polarization free energy of solvation -153.285 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 78.151 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.449 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -158.734 kcal (6) G-S(sol) free energy of system = (1) + (5) 72.702 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.05 seconds