Wall clock time and date at job start Thu Jan 16 2020 23:05:01 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 23:05:01 Heat of formation + Delta-G solvation = 52.670881 kcal Electronic energy + Delta-G solvation = -20977.437840 eV Core-core repulsion = 17190.679639 eV Total energy + Delta-G solvation = -3786.758202 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 = 6.07 seconds Orbital eigenvalues (eV) -40.53073 -39.16448 -36.99385 -35.59464 -32.70329 -32.29873 -32.28597 -32.15404 -31.64663 -31.22882 -28.81301 -27.57593 -25.69657 -23.71520 -22.93876 -21.73539 -21.27275 -18.26569 -17.42989 -16.43317 -16.29615 -15.76190 -15.65582 -15.32138 -14.70130 -14.68604 -14.23442 -14.21148 -14.07513 -13.98399 -13.66307 -13.24270 -12.65908 -12.62398 -12.54176 -12.31340 -12.04450 -11.25774 -10.50862 -10.47043 -10.41089 -10.30418 -10.19645 -10.04426 -9.64618 -9.43522 -9.16235 -8.23276 -7.80167 -7.66098 -7.44183 -7.25445 -5.51615 -2.27885 -0.08075 0.15347 1.44811 1.60022 1.92705 2.42480 3.44482 3.54810 3.74978 3.81774 3.99010 4.10214 4.11471 4.67084 4.88078 4.98050 4.98670 5.12119 5.23821 5.25784 5.53962 5.54016 5.55912 5.73140 5.95217 6.05908 6.09359 6.27078 6.54161 6.77842 7.13269 7.26493 7.28336 7.44593 7.47616 7.72130 10.32334 10.73638 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 -0.680 6.680 2 C 0.520 3.480 3 O -0.683 6.683 4 C -0.085 4.085 5 C -0.096 4.096 6 C -0.069 4.069 7 I -0.067 7.067 8 C -0.169 4.169 9 C 0.193 3.807 10 N -0.752 5.752 11 C 0.169 3.831 12 C -0.091 4.091 13 C -0.055 4.055 14 C -0.109 4.109 15 C 0.327 3.673 16 O -0.675 6.675 17 O -0.675 6.675 18 C -0.109 4.109 19 C -0.055 4.055 20 C -0.130 4.130 21 H 0.132 0.868 22 H 0.119 0.881 23 H 0.402 0.598 24 H 0.076 0.924 25 H 0.077 0.923 26 H 0.170 0.830 27 H 0.174 0.826 28 H 0.333 0.667 29 H 0.333 0.667 30 H 0.174 0.826 31 H 0.170 0.830 32 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.844 -18.108 0.008 20.611 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 -0.596 6.596 2 C 0.355 3.645 3 O -0.599 6.599 4 C -0.090 4.090 5 C -0.118 4.118 6 C -0.210 4.210 7 I 0.083 6.917 8 C -0.194 4.194 9 C 0.092 3.908 10 N -0.386 5.386 11 C 0.045 3.955 12 C -0.091 4.091 13 C -0.073 4.073 14 C -0.126 4.126 15 C 0.317 3.683 16 O -0.505 6.505 17 O -0.505 6.505 18 C -0.126 4.126 19 C -0.073 4.073 20 C -0.152 4.152 21 H 0.150 0.850 22 H 0.137 0.863 23 H 0.237 0.763 24 H 0.094 0.906 25 H 0.095 0.905 26 H 0.187 0.813 27 H 0.192 0.808 28 H 0.168 0.832 29 H 0.168 0.832 30 H 0.192 0.808 31 H 0.187 0.813 32 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges 7.463 -19.482 0.001 20.863 hybrid contribution 3.427 1.462 0.011 3.726 sum 10.890 -18.020 0.011 21.055 Atomic orbital electron populations 1.90740 1.17176 1.90121 1.61523 1.16667 0.86005 0.84579 0.77242 1.90732 1.73942 1.33392 1.61827 1.22754 0.93759 0.99174 0.93356 1.21247 1.00708 0.89941 0.99910 1.23742 0.94787 0.94351 1.08095 1.96593 1.74914 1.21361 1.98870 1.20294 0.92304 0.96233 1.10610 1.17575 0.82578 0.93564 0.97126 1.44366 1.02458 1.06541 1.85278 1.20124 0.84266 0.87952 1.03191 1.20513 0.97381 0.98438 0.92817 1.21273 0.88471 0.97568 1.00025 1.21705 0.91710 1.00119 0.99104 1.28683 0.43202 1.03074 0.93357 1.93491 1.25308 1.97606 1.34047 1.93492 1.25348 1.97582 1.34034 1.21705 0.91568 1.00153 0.99206 1.21272 0.88510 0.97583 0.99982 1.21079 0.94438 0.95951 1.03758 0.85043 0.86295 0.76270 0.90555 0.90544 0.81290 0.80830 0.83221 0.83221 0.80832 0.81292 0.85085 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 -0.68 -23.53 17.24 -20.53 -0.35 -23.89 16 2 C 0.52 16.56 8.01 34.53 0.28 16.84 16 3 O -0.68 -23.36 17.24 -20.54 -0.35 -23.71 16 4 C -0.09 -2.11 5.87 -105.02 -0.62 -2.72 16 5 C -0.10 -2.07 9.30 -39.11 -0.36 -2.43 16 6 C -0.07 -1.18 6.19 -39.64 -0.25 -1.42 16 7 I -0.07 -0.93 40.25 -73.02 -2.94 -3.87 16 8 C -0.17 -2.48 9.01 -39.27 -0.35 -2.83 16 9 C 0.19 2.91 6.65 -83.84 -0.56 2.35 16 10 N -0.75 -7.58 5.73 -59.84 -0.34 -7.93 16 11 C 0.17 1.06 5.03 -5.19 -0.03 1.03 16 12 C -0.09 -0.43 5.26 -104.52 -0.55 -0.98 16 13 C -0.06 -0.24 9.68 -39.63 -0.38 -0.62 16 14 C -0.11 -0.69 9.75 -39.25 -0.38 -1.07 16 15 C 0.33 2.93 9.80 -38.72 -0.38 2.56 16 16 O -0.68 -10.57 17.25 -57.73 -1.00 -11.57 16 17 O -0.68 -10.57 17.25 -57.73 -1.00 -11.56 16 18 C -0.11 -0.69 9.75 -39.25 -0.38 -1.07 16 19 C -0.06 -0.24 9.68 -39.63 -0.38 -0.63 16 20 C -0.13 -2.62 9.44 -38.92 -0.37 -2.98 16 21 H 0.13 3.02 7.64 -52.49 -0.40 2.62 16 22 H 0.12 1.38 6.71 -52.49 -0.35 1.02 16 23 H 0.40 3.78 8.47 -40.82 -0.35 3.43 16 24 H 0.08 0.44 7.88 -51.92 -0.41 0.03 16 25 H 0.08 0.44 7.89 -51.93 -0.41 0.03 16 26 H 0.17 0.42 8.06 -52.49 -0.42 -0.01 16 27 H 0.17 1.10 7.77 -52.48 -0.41 0.69 16 28 H 0.33 4.29 8.90 45.56 0.41 4.70 16 29 H 0.33 4.29 8.90 45.56 0.41 4.70 16 30 H 0.17 1.10 7.77 -52.49 -0.41 0.70 16 31 H 0.17 0.42 8.06 -52.48 -0.42 0.00 16 32 H 0.13 2.69 7.65 -52.49 -0.40 2.29 16 LS Contribution 324.08 15.07 4.88 4.88 Total: -1.00 -42.45 324.08 -8.98 -51.43 By element: Atomic # 1 Polarization: 23.37 SS G_CDS: -3.17 Total: 20.20 kcal Atomic # 6 Polarization: 10.72 SS G_CDS: -4.72 Total: 6.00 kcal Atomic # 7 Polarization: -7.58 SS G_CDS: -0.34 Total: -7.93 kcal Atomic # 8 Polarization: -68.03 SS G_CDS: -2.70 Total: -70.73 kcal Atomic # 53 Polarization: -0.93 SS G_CDS: -2.94 Total: -3.87 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -42.45 -8.98 -51.43 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 104.100 kcal (2) G-P(sol) polarization free energy of solvation -42.447 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.653 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.982 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.429 kcal (6) G-S(sol) free energy of system = (1) + (5) 52.671 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.07 seconds