Wall clock time and date at job start Thu Jan 16 2020 23:05:00 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 1.22282 * 1 3 3 O 1.22296 * 119.99998 * 2 1 4 4 C 1.47564 * 120.00168 * 179.97438 * 2 1 3 5 5 C 1.39705 * 120.11826 * 0.02562 * 4 2 1 6 6 C 1.38044 * 119.98001 * 179.97438 * 5 4 2 7 7 I 2.09499 * 119.88275 * 180.02562 * 6 5 4 8 8 C 1.38285 * 120.23297 * 359.97438 * 6 5 4 9 9 C 1.39025 * 120.24185 * 359.97438 * 8 6 5 10 10 N 1.39715 * 119.99541 * 180.02562 * 9 8 6 11 11 C 1.46499 * 119.99705 * 359.71736 * 10 9 8 12 12 C 1.50703 * 109.47138 * 180.28221 * 11 10 9 13 13 C 1.38373 * 119.87460 * 269.72153 * 12 11 10 14 14 C 1.37971 * 120.11895 * 179.76179 * 13 12 11 15 15 C 1.39387 * 119.87891 * 0.53960 * 14 13 12 16 Xx 1.57002 * 120.12171 * 179.69945 * 15 14 13 17 16 O 1.42007 * 119.99901 * 180.02562 * 16 15 14 18 17 O 1.41997 * 120.00128 * 0.02562 * 16 15 14 19 18 C 1.39391 * 119.75847 * 359.71405 * 15 14 13 20 19 C 1.37972 * 119.87273 * 0.02562 * 19 15 14 21 20 C 1.38610 * 120.01339 * 0.27346 * 9 8 6 22 21 H 1.08000 * 120.00609 * 0.02562 * 5 4 2 23 22 H 1.08000 * 119.87807 * 179.97438 * 8 6 5 24 23 H 0.97001 * 120.00444 * 180.02562 * 10 9 8 25 24 H 1.09009 * 109.47454 * 300.27796 * 11 10 9 26 25 H 1.08998 * 109.47492 * 60.28090 * 11 10 9 27 26 H 1.07997 * 119.93671 * 0.02562 * 13 12 11 28 27 H 1.08005 * 120.06249 * 180.23581 * 14 13 12 29 28 H 0.96696 * 114.00004 * 179.97438 * 17 16 15 30 29 H 0.96704 * 114.00301 * 179.97438 * 18 16 15 31 30 H 1.07994 * 120.06358 * 180.02562 * 19 15 14 32 31 H 1.08005 * 119.93850 * 179.97438 * 20 19 15 33 32 H 1.08002 * 120.11537 * 179.72904 * 21 9 8 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 1.2228 0.0000 0.0000 3 8 1.8343 1.0591 0.0000 4 6 1.9607 -1.2779 0.0006 5 6 1.2647 -2.4893 0.0006 6 6 1.9578 -3.6831 0.0006 7 53 0.9110 -5.4978 -0.0002 8 6 3.3407 -3.6853 0.0000 9 6 4.0428 -2.4854 -0.0010 10 7 5.4399 -2.4937 -0.0021 11 6 6.1648 -3.7667 0.0041 12 6 7.6481 -3.5002 0.0085 13 6 8.3317 -3.3876 -1.1893 14 6 9.6888 -3.1387 -1.1912 15 6 10.3732 -3.0119 0.0164 16 8 12.6135 -2.6076 1.2527 17 8 12.6218 -2.6141 -1.2068 18 6 9.6805 -3.1315 1.2201 19 6 8.3225 -3.3751 1.2102 20 6 3.3571 -1.2808 0.0041 21 1 0.1847 -2.4916 -0.0003 22 1 3.8772 -4.6226 0.0005 23 1 5.9300 -1.6566 -0.0025 24 1 5.8951 -4.3342 0.8950 25 1 5.9012 -4.3394 -0.8850 26 1 7.8012 -3.4904 -2.1243 27 1 10.2207 -3.0472 -2.1267 28 1 13.5606 -2.4391 1.1544 29 1 13.5681 -2.4443 -1.1030 30 1 10.2058 -3.0338 2.1586 31 1 7.7848 -3.4684 2.1423 32 1 3.9009 -0.3477 0.0077 There are 52 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 52 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) I: (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 REAL300018050738.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:05:00 Heat of formation + Delta-G solvation = 11.597022 kcal Electronic energy + Delta-G solvation = -20979.218937 eV Core-core repulsion = 17190.679639 eV Total energy + Delta-G solvation = -3788.539298 eV No. of doubly occupied orbitals = 52 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 384.999 amu Computer time = 0.43 seconds Orbital eigenvalues (eV) -41.20393 -40.62920 -39.12436 -36.73787 -35.00944 -33.52614 -33.16677 -32.84973 -32.58084 -32.56333 -29.99855 -28.85063 -26.58725 -24.48282 -24.23861 -22.58610 -22.47529 -20.17382 -18.30758 -17.75878 -17.00541 -16.85508 -16.58399 -16.17010 -16.02299 -15.75997 -15.73045 -15.47599 -15.26635 -15.08902 -14.70802 -14.68367 -14.33047 -14.02940 -13.50328 -13.24947 -12.69527 -12.66313 -11.94739 -11.57684 -11.33730 -11.24053 -10.85731 -10.72839 -10.70043 -10.68941 -10.45145 -10.33789 -10.23491 -9.83028 -9.72512 -8.39352 -6.62135 -2.88609 -0.74089 -0.33199 0.08733 0.12621 0.45556 1.82932 2.52744 2.60499 2.83971 3.18066 3.23019 3.44834 3.57956 3.65592 3.85432 4.14239 4.23791 4.25887 4.39497 4.42461 4.52572 4.58605 4.62881 4.70782 4.70890 4.75834 5.05723 5.08984 5.11966 5.26306 5.64397 5.70782 6.31835 6.37684 6.55658 6.73064 7.85615 8.22748 Molecular weight = 385.00amu Principal moments of inertia in cm(-1) A = 0.011501 B = 0.002532 C = 0.002150 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2434.002522 B =11055.090361 C =13022.747401 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.727 6.727 2 C 0.499 3.501 3 O -0.724 6.724 4 C -0.126 4.126 5 C -0.116 4.116 6 C -0.069 4.069 7 I -0.021 7.021 8 C -0.142 4.142 9 C 0.225 3.775 10 N -0.737 5.737 11 C 0.160 3.840 12 C -0.077 4.077 13 C -0.028 4.028 14 C -0.107 4.107 15 C 0.324 3.676 16 O -0.746 6.746 17 O -0.745 6.745 18 C -0.107 4.107 19 C -0.029 4.029 20 C -0.141 4.141 21 H 0.103 0.897 22 H 0.169 0.831 23 H 0.408 0.592 24 H 0.103 0.897 25 H 0.103 0.897 26 H 0.205 0.795 27 H 0.177 0.823 28 H 0.333 0.667 29 H 0.333 0.667 30 H 0.177 0.823 31 H 0.205 0.795 32 H 0.117 0.883 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.393 -22.366 -0.007 24.258 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 -0.645 6.645 2 C 0.339 3.661 3 O -0.643 6.643 4 C -0.131 4.131 5 C -0.139 4.139 6 C -0.209 4.209 7 I 0.128 6.872 8 C -0.167 4.167 9 C 0.121 3.879 10 N -0.370 5.370 11 C 0.038 3.962 12 C -0.078 4.078 13 C -0.046 4.046 14 C -0.125 4.125 15 C 0.318 3.682 16 O -0.577 6.577 17 O -0.577 6.577 18 C -0.125 4.125 19 C -0.046 4.046 20 C -0.164 4.164 21 H 0.121 0.879 22 H 0.186 0.814 23 H 0.245 0.755 24 H 0.121 0.879 25 H 0.121 0.879 26 H 0.222 0.778 27 H 0.194 0.806 28 H 0.167 0.833 29 H 0.167 0.833 30 H 0.194 0.806 31 H 0.222 0.778 32 H 0.135 0.865 Dipole moment (debyes) X Y Z Total from point charges 7.016 -23.757 -0.015 24.772 hybrid contribution 3.209 2.577 0.014 4.116 sum 10.225 -21.180 -0.001 23.519 Atomic orbital electron populations 1.90661 1.19511 1.91446 1.62902 1.17537 0.85832 0.87056 0.75664 1.90650 1.74265 1.36374 1.62990 1.21608 0.95469 0.96327 0.99695 1.20890 0.99419 0.90917 1.02628 1.24005 0.96161 0.94727 1.06028 1.96622 1.75114 1.16644 1.98803 1.20778 0.91270 0.97746 1.06901 1.17315 0.84767 0.91613 0.94248 1.44492 1.00395 1.08873 1.83196 1.20509 0.83721 0.86132 1.05861 1.20516 0.96981 0.97496 0.92800 1.21655 0.86172 0.95179 1.01578 1.21968 0.92164 1.00172 0.98157 1.29011 0.34936 1.08056 0.96146 1.93435 1.25667 1.97621 1.40991 1.93436 1.25731 1.97593 1.40946 1.21965 0.92006 1.00212 0.98275 1.21653 0.86223 0.95210 1.01528 1.20870 0.92621 0.97801 1.05108 0.87873 0.81358 0.75545 0.87914 0.87882 0.77815 0.80571 0.83258 0.83255 0.80583 0.77840 0.86459 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.73 -52.99 17.24 17.84 0.31 -52.69 16 2 C 0.50 33.30 8.01 70.28 0.56 33.87 16 3 O -0.72 -51.80 17.24 17.79 0.31 -51.49 16 4 C -0.13 -6.33 5.87 -20.12 -0.12 -6.44 16 5 C -0.12 -4.95 9.30 22.58 0.21 -4.74 16 6 C -0.07 -2.09 6.19 22.23 0.14 -1.95 16 7 I -0.02 -0.49 40.25 -18.82 -0.76 -1.24 16 8 C -0.14 -3.23 9.01 22.47 0.20 -3.03 16 9 C 0.23 5.57 6.65 38.16 0.25 5.83 16 10 N -0.74 -9.50 5.73 -343.24 -1.97 -11.47 16 11 C 0.16 0.51 5.03 85.63 0.43 0.94 16 12 C -0.08 -0.12 5.26 -19.80 -0.10 -0.22 16 13 C -0.03 -0.05 9.68 22.24 0.22 0.16 16 14 C -0.11 -0.96 9.75 22.48 0.22 -0.75 16 15 C 0.32 5.20 9.80 22.82 0.22 5.43 16 16 O -0.75 -25.78 17.25 -127.47 -2.20 -27.98 16 17 O -0.75 -25.77 17.25 -127.47 -2.20 -27.96 16 18 C -0.11 -0.97 9.75 22.48 0.22 -0.75 16 19 C -0.03 -0.05 9.68 22.24 0.22 0.16 16 20 C -0.14 -5.45 9.44 22.70 0.21 -5.23 16 21 H 0.10 4.89 7.64 -2.91 -0.02 4.87 16 22 H 0.17 2.26 6.71 -2.91 -0.02 2.24 16 23 H 0.41 4.99 8.47 -92.71 -0.79 4.20 16 24 H 0.10 0.05 7.88 -2.38 -0.02 0.03 16 25 H 0.10 0.05 7.89 -2.39 -0.02 0.03 16 26 H 0.21 -0.73 8.06 -2.91 -0.02 -0.76 16 27 H 0.18 1.82 7.77 -2.91 -0.02 1.79 16 28 H 0.33 10.16 8.90 -74.06 -0.66 9.50 16 29 H 0.33 10.16 8.90 -74.05 -0.66 9.50 16 30 H 0.18 1.82 7.77 -2.91 -0.02 1.80 16 31 H 0.20 -0.71 8.06 -2.91 -0.02 -0.74 16 32 H 0.12 4.76 7.65 -2.91 -0.02 4.74 16 Total: -1.00 -106.43 324.08 -5.92 -112.35 By element: Atomic # 1 Polarization: 39.51 SS G_CDS: -2.30 Total: 37.21 kcal Atomic # 6 Polarization: 20.39 SS G_CDS: 2.88 Total: 23.27 kcal Atomic # 7 Polarization: -9.50 SS G_CDS: -1.97 Total: -11.47 kcal Atomic # 8 Polarization: -156.34 SS G_CDS: -3.78 Total: -160.12 kcal Atomic # 53 Polarization: -0.49 SS G_CDS: -0.76 Total: -1.24 kcal Total: -106.43 -5.92 -112.35 kcal The number of atoms in the molecule is 32 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. REAL300018050738.mol2 33 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 123.949 kcal (2) G-P(sol) polarization free energy of solvation -106.430 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 17.519 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.922 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.352 kcal (6) G-S(sol) free energy of system = (1) + (5) 11.597 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.43 seconds