Wall clock time and date at job start Fri Jan 17 2020 01:28:41 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 1.21920 * 1 3 3 O 1.21921 * 120.00557 * 2 1 4 4 C 1.50707 * 119.99948 * 180.02562 * 2 1 3 5 5 C 1.53008 * 115.54844 * 25.57909 * 4 2 1 6 6 N 1.46900 * 109.47007 * 34.28423 * 5 4 2 7 7 H 1.00897 * 109.47169 * 59.99790 * 6 5 4 8 8 H 1.00907 * 109.46722 * 299.99452 * 6 5 4 9 9 C 1.46898 * 109.46971 * 179.97438 * 6 5 4 10 10 C 1.50697 * 109.47069 * 179.97438 * 9 6 5 11 11 C 1.37952 * 120.06539 * 260.00021 * 10 9 6 12 12 C 1.38388 * 120.12448 * 179.97438 * 11 10 9 13 13 C 1.38355 * 120.24608 * 359.97438 * 12 11 10 14 14 C 1.37995 * 120.11598 * 0.02562 * 13 12 11 15 15 C 1.39362 * 119.88281 * 359.97438 * 14 13 12 16 Xx 1.57003 * 120.12494 * 180.02562 * 15 14 13 17 16 O 1.42000 * 119.99910 * 179.97438 * 16 15 14 18 17 O 1.42001 * 119.99878 * 359.97419 * 16 15 14 19 18 C 1.52999 * 117.50194 * 171.25169 * 4 2 1 20 19 C 1.52997 * 117.51598 * 239.88303 * 4 2 1 21 20 H 1.08998 * 117.50553 * 0.02562 * 20 4 2 22 21 C 1.53004 * 117.49699 * 145.03042 * 20 4 2 23 22 F 1.39899 * 109.47329 * 59.99886 * 22 20 4 24 23 F 1.39904 * 109.46983 * 179.97438 * 22 20 4 25 24 F 1.39893 * 109.46967 * 299.99105 * 22 20 4 26 25 H 1.08994 * 109.47187 * 274.27656 * 5 4 2 27 26 H 1.09002 * 109.46512 * 154.27974 * 5 4 2 28 27 H 1.09005 * 109.47114 * 59.99803 * 9 6 5 29 28 H 1.08991 * 109.47019 * 299.99834 * 9 6 5 30 29 H 1.07995 * 119.93603 * 0.02562 * 11 10 9 31 30 H 1.08006 * 119.87907 * 179.97438 * 12 11 10 32 31 H 1.07999 * 119.93900 * 179.72547 * 13 12 11 33 32 H 1.08003 * 120.05650 * 179.97438 * 14 13 12 34 33 H 0.96696 * 113.99635 * 179.97438 * 17 16 15 35 34 H 0.96698 * 114.00023 * 179.97438 * 18 16 15 36 35 H 1.08997 * 117.50186 * 215.00257 * 19 4 2 37 36 H 1.09000 * 117.49540 * 359.97438 * 19 4 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 1.2243 -2.4989 -0.5971 6 7 0.3748 -2.0406 -1.7045 7 1 0.9500 -1.6147 -2.4156 8 1 -0.2905 -1.3644 -1.3603 9 6 -0.3433 -3.1868 -2.2776 10 6 -1.2153 -2.7165 -3.4131 11 6 -2.5653 -2.5175 -3.2112 12 6 -3.3671 -2.0851 -4.2529 13 6 -2.8203 -1.8495 -5.5018 14 6 -1.4710 -2.0454 -5.7150 15 6 -0.6589 -2.4807 -4.6695 16 8 1.7022 -3.1479 -3.8383 17 8 1.4410 -2.4644 -6.1865 18 6 3.4876 -1.2463 -0.2070 19 6 2.9158 -1.5774 1.1730 20 1 2.9911 -0.8127 1.9461 21 6 3.0384 -3.0226 1.6602 22 9 3.5050 -3.8287 0.6163 23 9 3.9377 -3.0793 2.7303 24 9 1.7850 -3.4814 2.0792 25 1 0.6030 -2.9591 0.1712 26 1 1.9430 -3.2293 -0.9689 27 1 -0.9646 -3.6473 -1.5094 28 1 0.3756 -3.9168 -2.6493 29 1 -2.9971 -2.6986 -2.2380 30 1 -4.4237 -1.9309 -4.0905 31 1 -3.4514 -1.5165 -6.3125 32 1 -1.0452 -1.8616 -6.6904 33 1 2.6322 -3.2574 -4.0795 34 1 2.3926 -2.6293 -6.2345 35 1 3.9511 -2.0579 -0.7677 36 1 3.9392 -0.2636 -0.3427 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) F: (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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018687922.mol2 37 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 01:28:41 Heat of formation + Delta-G solvation = -55.452163 kcal Electronic energy + Delta-G solvation = -28526.253572 eV Core-core repulsion = 23720.707368 eV Total energy + Delta-G solvation = -4805.546205 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.114 amu Computer time = 0.93 seconds Orbital eigenvalues (eV) -51.29319 -48.80006 -48.75371 -42.22837 -40.91815 -39.33083 -37.84510 -35.30129 -33.68624 -33.19730 -32.59206 -32.19143 -29.48387 -27.89452 -26.77675 -24.55817 -24.06820 -23.03665 -22.79869 -20.38751 -20.03198 -19.61331 -19.41479 -19.04840 -17.96728 -17.70700 -17.13617 -16.83561 -16.65249 -16.10498 -16.01400 -15.82142 -15.72984 -15.65823 -15.49934 -15.22278 -15.10470 -14.97870 -14.92017 -14.72820 -14.45973 -14.32047 -13.99795 -13.87365 -13.71518 -13.25792 -12.83385 -12.79476 -12.18656 -11.57288 -11.35665 -11.22890 -10.82292 -10.78071 -10.68128 -10.56310 -10.15999 -10.01247 -6.59373 -3.08400 -0.83887 -0.48472 1.00351 1.43739 1.70618 1.97707 2.34075 2.47613 2.67793 2.71943 2.78012 2.96149 3.01691 3.12928 3.23328 3.31419 3.49446 3.50544 3.60854 3.67106 3.72329 3.78565 3.92779 4.00747 4.13193 4.25122 4.38802 4.39878 4.45308 4.59065 4.60415 4.82911 4.83893 4.91884 5.14873 6.38407 6.55980 7.65507 7.94213 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.697 6.697 2 C 0.508 3.492 3 O -0.702 6.702 4 C -0.199 4.199 5 C 0.053 3.947 6 N -0.491 5.491 7 H 0.422 0.578 8 H 0.432 0.568 9 C 0.044 3.956 10 C -0.127 4.127 11 C -0.035 4.035 12 C -0.088 4.088 13 C -0.034 4.034 14 C -0.125 4.125 15 C 0.324 3.676 16 O -0.717 6.717 17 O -0.744 6.744 18 C -0.110 4.110 19 C -0.192 4.192 20 H 0.136 0.864 21 C 0.494 3.506 22 F -0.171 7.171 23 F -0.181 7.181 24 F -0.175 7.175 25 H 0.150 0.850 26 H 0.148 0.852 27 H 0.190 0.810 28 H 0.156 0.844 29 H 0.222 0.778 30 H 0.206 0.794 31 H 0.205 0.795 32 H 0.171 0.829 33 H 0.344 0.656 34 H 0.334 0.666 35 H 0.146 0.854 36 H 0.106 0.894 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.315 -11.119 -7.406 18.861 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 -0.614 6.614 2 C 0.345 3.655 3 O -0.616 6.616 4 C -0.202 4.202 5 C -0.070 4.070 6 N 0.006 4.994 7 H 0.255 0.745 8 H 0.275 0.725 9 C -0.077 4.077 10 C -0.128 4.128 11 C -0.052 4.052 12 C -0.105 4.105 13 C -0.051 4.051 14 C -0.143 4.143 15 C 0.317 3.683 16 O -0.551 6.551 17 O -0.574 6.574 18 C -0.147 4.147 19 C -0.212 4.212 20 H 0.154 0.846 21 C 0.440 3.560 22 F -0.153 7.153 23 F -0.163 7.163 24 F -0.156 7.156 25 H 0.168 0.832 26 H 0.165 0.835 27 H 0.207 0.793 28 H 0.173 0.827 29 H 0.238 0.762 30 H 0.223 0.777 31 H 0.221 0.779 32 H 0.188 0.812 33 H 0.182 0.818 34 H 0.168 0.832 35 H 0.164 0.836 36 H 0.124 0.876 Dipole moment (debyes) X Y Z Total from point charges -14.972 -10.836 -7.037 19.776 hybrid contribution 3.100 0.115 -0.465 3.137 sum -11.871 -10.721 -7.502 17.668 Atomic orbital electron populations 1.90488 1.17577 1.89905 1.63449 1.17923 0.85854 0.85890 0.75858 1.90791 1.74271 1.35712 1.60867 1.23277 0.95136 0.99732 1.02011 1.23048 0.97486 0.95819 0.90673 1.44374 1.19203 1.18735 1.17117 0.74472 0.72478 1.22778 0.98908 0.89133 0.96834 1.20556 0.94229 1.07283 0.90753 1.22265 0.85097 0.93870 1.03964 1.22463 1.04430 0.92903 0.90728 1.22122 0.87155 0.94938 1.00896 1.22216 0.91062 0.99494 1.01507 1.29090 0.38328 1.06594 0.94317 1.93046 1.28222 1.91057 1.42737 1.93419 1.25349 1.93675 1.44981 1.23414 0.92632 1.05627 0.92978 1.23266 1.08446 0.93406 0.96129 0.84626 1.19319 0.73712 0.87704 0.75307 1.93172 1.88759 1.75863 1.57461 1.93211 1.68568 1.96890 1.57605 1.93190 1.41480 1.90456 1.90507 0.83187 0.83469 0.79317 0.82651 0.76173 0.77736 0.77857 0.81210 0.81784 0.83156 0.83628 0.87563 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 -0.70 -14.33 15.20 19.06 0.29 -14.04 16 2 C 0.51 10.25 7.21 71.24 0.51 10.77 16 3 O -0.70 -22.90 17.19 19.05 0.33 -22.57 16 4 C -0.20 -0.91 2.46 -52.92 -0.13 -1.04 16 5 C 0.05 -0.48 4.17 86.31 0.36 -0.12 16 6 N -0.49 6.30 1.33 -517.94 -0.69 5.61 16 7 H 0.42 -3.81 7.04 -89.70 -0.63 -4.45 16 8 H 0.43 -4.13 5.72 -89.69 -0.51 -4.65 16 9 C 0.04 -0.90 4.64 85.56 0.40 -0.51 16 10 C -0.13 2.46 5.38 -19.65 -0.11 2.35 16 11 C -0.03 0.90 9.66 22.24 0.21 1.11 16 12 C -0.09 2.31 10.04 22.33 0.22 2.54 16 13 C -0.03 0.76 10.03 22.24 0.22 0.98 16 14 C -0.13 1.73 9.75 22.48 0.22 1.94 16 15 C 0.32 -3.39 9.76 22.83 0.22 -3.17 16 16 O -0.72 1.53 12.35 -127.47 -1.57 -0.04 16 17 O -0.74 -8.45 17.25 -127.47 -2.20 -10.64 16 18 C -0.11 -0.39 9.08 30.59 0.28 -0.11 16 19 C -0.19 -0.95 5.60 -10.79 -0.06 -1.01 16 20 H 0.14 1.27 8.14 -2.39 -0.02 1.25 16 21 C 0.49 0.66 2.90 71.98 0.21 0.87 16 22 F -0.17 0.34 14.36 44.97 0.65 0.99 16 23 F -0.18 -0.95 17.32 44.97 0.78 -0.17 16 24 F -0.18 -0.04 15.73 44.97 0.71 0.67 16 25 H 0.15 -1.95 6.92 -2.39 -0.02 -1.97 16 26 H 0.15 -1.90 6.68 -2.39 -0.02 -1.92 16 27 H 0.19 -5.70 8.00 -2.38 -0.02 -5.72 16 28 H 0.16 -2.71 5.78 -2.39 -0.01 -2.72 16 29 H 0.22 -7.34 8.03 -2.91 -0.02 -7.36 16 30 H 0.21 -6.57 8.06 -2.91 -0.02 -6.59 16 31 H 0.20 -5.64 8.06 -2.91 -0.02 -5.66 16 32 H 0.17 -1.73 7.77 -2.91 -0.02 -1.75 16 33 H 0.34 -0.50 8.90 -74.06 -0.66 -1.16 16 34 H 0.33 2.90 8.90 -74.06 -0.66 2.24 16 35 H 0.15 -0.49 7.13 -2.39 -0.02 -0.51 16 36 H 0.11 0.99 7.69 -2.39 -0.02 0.97 16 Total: 0.00 -63.74 314.26 -1.82 -65.57 By element: Atomic # 1 Polarization: -37.31 SS G_CDS: -2.68 Total: -39.99 kcal Atomic # 6 Polarization: 12.05 SS G_CDS: 2.57 Total: 14.61 kcal Atomic # 7 Polarization: 6.30 SS G_CDS: -0.69 Total: 5.61 kcal Atomic # 8 Polarization: -44.14 SS G_CDS: -3.16 Total: -47.29 kcal Atomic # 9 Polarization: -0.65 SS G_CDS: 2.13 Total: 1.49 kcal Total: -63.74 -1.82 -65.57 kcal The number of atoms in the molecule is 36 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. REAL300018687922.mol2 37 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 10.116 kcal (2) G-P(sol) polarization free energy of solvation -63.744 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -53.628 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.824 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -65.568 kcal (6) G-S(sol) free energy of system = (1) + (5) -55.452 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.94 seconds