Wall clock time and date at job start Mon Jan 13 2020 18:59:26 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 1.21555 * 1 3 3 C 1.47781 * 120.00365 * 2 1 4 4 C 1.39302 * 120.09718 * 220.80557 * 3 2 1 5 5 C 1.39145 * 119.74470 * 180.02562 * 4 3 2 6 Xx 1.57001 * 120.03235 * 179.97438 * 5 4 3 7 6 O 1.41999 * 119.99830 * 0.02562 * 6 5 4 8 7 O 1.41999 * 120.00384 * 180.02562 * 6 5 4 9 8 C 1.39554 * 119.93670 * 0.26632 * 5 4 3 10 9 C 1.38004 * 120.19168 * 359.45757 * 9 5 4 11 10 C 1.38282 * 120.25775 * 0.56051 * 10 9 5 12 11 Cl 1.73604 * 119.96741 * 179.72201 * 11 10 9 13 12 N 1.34780 * 119.99893 * 179.97438 * 2 1 3 14 13 C 1.46928 * 120.63334 * 184.86740 * 13 2 1 15 14 C 1.53622 * 108.54374 * 126.36987 * 14 13 2 16 15 C 1.53032 * 109.24391 * 54.85646 * 15 14 13 17 16 C 1.53037 * 109.53907 * 298.50991 * 16 15 14 18 17 C 1.46933 * 120.62891 * 5.14405 * 13 2 1 19 18 C 1.53002 * 109.58543 * 353.37270 * 18 13 2 20 19 C 1.50698 * 109.46942 * 79.88495 * 19 18 13 21 20 N 1.32107 * 126.53310 * 261.78438 * 20 19 18 22 21 N 1.28940 * 107.63990 * 179.87231 * 21 20 19 23 22 N 1.28788 * 108.89621 * 0.39935 * 22 21 20 24 23 N 1.28946 * 108.88840 * 359.75218 * 23 22 21 25 24 H 1.07999 * 120.12615 * 0.02562 * 4 3 2 26 25 H 0.96698 * 114.00279 * 179.97438 * 7 6 5 27 26 H 0.96693 * 114.00270 * 180.02562 * 8 6 5 28 27 H 1.08002 * 119.90087 * 179.74226 * 9 5 4 29 28 H 1.08001 * 119.86850 * 180.26021 * 10 9 5 30 29 H 1.09002 * 109.58407 * 246.20187 * 14 13 2 31 30 H 1.08997 * 109.58275 * 6.62245 * 14 13 2 32 31 H 1.09000 * 109.63280 * 294.86194 * 15 14 13 33 32 H 1.09007 * 109.42620 * 174.72747 * 15 14 13 34 33 H 1.09004 * 109.45929 * 178.49055 * 16 15 14 35 34 H 1.08996 * 109.45149 * 58.52254 * 16 15 14 36 35 H 1.09005 * 109.50091 * 301.41574 * 17 16 15 37 36 H 1.08998 * 109.52769 * 181.33741 * 17 16 15 38 37 H 1.08996 * 109.58157 * 113.79773 * 18 13 2 39 38 H 1.08999 * 109.46888 * 199.88499 * 19 18 13 40 39 H 1.08998 * 109.47113 * 319.88553 * 19 18 13 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 1.2156 0.0000 0.0000 3 6 1.9545 1.2798 0.0000 4 6 3.0939 1.4285 -0.7876 5 6 3.7843 2.6366 -0.7816 6 8 5.5275 1.7366 -2.4733 7 8 5.7741 4.0443 -1.6592 8 6 3.3369 3.6906 0.0161 9 6 2.2046 3.5422 0.7911 10 6 1.5124 2.3451 0.7915 11 17 0.0931 2.1644 1.7747 12 7 1.8894 -1.1672 0.0005 13 6 3.3547 -1.1857 0.1078 14 6 3.7475 -2.1040 1.2751 15 6 3.1155 -3.4821 1.0674 16 6 1.5910 -3.3490 1.0519 17 6 1.1732 -2.4452 -0.1123 18 6 -0.3350 -2.1949 -0.0517 19 6 -0.8211 -1.7269 -1.3991 20 7 -1.0393 -0.4766 -1.7656 21 7 -1.4441 -0.4932 -2.9897 22 7 -1.4935 -1.7143 -3.3962 23 7 -1.1157 -2.4890 -2.4371 24 1 3.4399 0.6094 -1.4005 25 1 6.3247 1.9386 -2.9820 26 1 6.5509 4.0567 -2.2348 27 1 3.8756 4.6266 0.0235 28 1 1.8605 4.3627 1.4033 29 1 3.7842 -1.5649 -0.8195 30 1 3.7200 -0.1762 0.2961 31 1 3.3907 -1.6775 2.2126 32 1 4.8326 -2.2027 1.3094 33 1 3.4139 -4.1446 1.8800 34 1 3.4534 -3.8971 0.1179 35 1 1.2544 -2.9109 1.9915 36 1 1.1406 -4.3337 0.9278 37 1 1.4284 -2.9249 -1.0571 38 1 -0.8461 -3.1191 0.2180 39 1 -0.5468 -1.4310 0.6964 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) Cl: (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 REAL300020216589.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:59:26 Heat of formation + Delta-G solvation = 212.991438 kcal Electronic energy + Delta-G solvation = -30239.975417 eV Core-core repulsion = 25869.512563 eV Total energy + Delta-G solvation = -4370.462854 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.108 amu Computer time = 3.13 seconds Orbital eigenvalues (eV) -41.16310 -40.61719 -39.27263 -37.16173 -36.79131 -33.82744 -32.77890 -32.10796 -31.57971 -31.43293 -30.92191 -30.21849 -29.59724 -26.68084 -24.92532 -23.99191 -23.38076 -21.94561 -20.96514 -20.43625 -19.28533 -19.07647 -17.49507 -16.98793 -16.45307 -15.58296 -15.28867 -14.91849 -14.71049 -14.61623 -14.33342 -14.06600 -13.99143 -13.87720 -13.72315 -13.62877 -13.35999 -12.85033 -12.60923 -12.50342 -12.15877 -12.10691 -11.91152 -11.43473 -11.22556 -11.05862 -10.80369 -10.69071 -10.52676 -10.24920 -10.14220 -9.88303 -9.74785 -9.50495 -9.02601 -8.73006 -8.49238 -8.27466 -8.01365 -7.80408 -7.32507 -5.33738 -2.17355 -0.00387 0.16607 1.63138 2.38320 2.96386 3.14120 3.70169 3.90465 4.05952 4.15640 4.51126 4.64634 4.65761 4.80961 4.83868 4.88180 4.93167 5.00249 5.11217 5.22721 5.30247 5.37530 5.40212 5.52318 5.56897 5.73366 5.77879 5.85812 5.94727 6.01257 6.11973 6.21146 6.23520 6.44847 6.67927 6.95604 7.42369 7.57003 7.60652 7.85769 8.26711 8.41072 8.54660 8.99208 11.68658 Molecular weight = 337.11amu Principal moments of inertia in cm(-1) A = 0.009632 B = 0.005421 C = 0.004977 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2906.219984 B = 5163.965505 C = 5624.315593 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.395 6.395 2 C 0.529 3.471 3 C -0.057 4.057 4 C -0.078 4.078 5 C 0.313 3.687 6 O -0.652 6.652 7 O -0.676 6.676 8 C -0.086 4.086 9 C -0.075 4.075 10 C 0.006 3.994 11 Cl 0.003 6.997 12 N -0.604 5.604 13 C 0.096 3.904 14 C -0.131 4.131 15 C -0.119 4.119 16 C -0.129 4.129 17 C 0.163 3.837 18 C -0.016 4.016 19 C 0.062 3.938 20 N -0.346 5.346 21 N -0.216 5.216 22 N -0.209 5.209 23 N -0.401 5.401 24 H 0.182 0.818 25 H 0.335 0.665 26 H 0.332 0.668 27 H 0.182 0.818 28 H 0.180 0.820 29 H 0.071 0.929 30 H 0.081 0.919 31 H 0.068 0.932 32 H 0.073 0.927 33 H 0.064 0.936 34 H 0.064 0.936 35 H 0.068 0.932 36 H 0.077 0.923 37 H 0.073 0.927 38 H 0.057 0.943 39 H 0.112 0.888 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.078 4.609 16.165 20.699 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 -0.261 6.261 2 C 0.312 3.688 3 C -0.062 4.062 4 C -0.097 4.097 5 C 0.302 3.698 6 O -0.481 6.481 7 O -0.505 6.505 8 C -0.104 4.104 9 C -0.093 4.093 10 C -0.022 4.022 11 Cl 0.033 6.967 12 N -0.341 5.341 13 C -0.027 4.027 14 C -0.170 4.170 15 C -0.157 4.157 16 C -0.167 4.167 17 C 0.060 3.940 18 C -0.056 4.056 19 C -0.220 4.220 20 N -0.211 5.211 21 N -0.208 5.208 22 N -0.200 5.200 23 N -0.267 5.267 24 H 0.199 0.801 25 H 0.170 0.830 26 H 0.167 0.833 27 H 0.199 0.801 28 H 0.197 0.803 29 H 0.089 0.911 30 H 0.099 0.901 31 H 0.087 0.913 32 H 0.092 0.908 33 H 0.083 0.917 34 H 0.083 0.917 35 H 0.086 0.914 36 H 0.095 0.905 37 H 0.091 0.909 38 H 0.076 0.924 39 H 0.129 0.871 Dipole moment (debyes) X Y Z Total from point charges 9.618 4.768 16.091 19.343 hybrid contribution 2.293 -0.033 -0.787 2.425 sum 11.911 4.735 15.304 19.962 Atomic orbital electron populations 1.91184 1.10271 1.83797 1.40855 1.17731 0.87605 0.82059 0.81443 1.20355 0.91919 0.97654 0.96270 1.21891 0.90990 0.97816 0.98970 1.28607 0.63788 0.93294 0.84133 1.93524 1.47652 1.38510 1.68375 1.93501 1.47803 1.41657 1.67532 1.21609 0.94847 1.00783 0.93156 1.21060 0.91684 0.97448 0.99114 1.21373 0.91869 0.93720 0.95211 1.98475 1.34702 1.97468 1.66049 1.47735 1.06346 1.05651 1.74414 1.22124 0.80625 1.00755 0.99214 1.21971 1.00574 0.96020 0.98395 1.21516 0.95582 0.96494 1.02110 1.22002 0.95673 1.00103 0.98949 1.21345 0.92870 0.81846 0.97928 1.20151 0.90825 1.00505 0.94152 1.24962 1.10540 0.89181 0.97314 1.74751 1.18484 1.21700 1.06187 1.77994 1.20592 1.16506 1.05697 1.77897 1.21255 0.97305 1.23522 1.74572 1.20663 1.31834 0.99619 0.80069 0.83014 0.83343 0.80124 0.80312 0.91063 0.90079 0.91336 0.90846 0.91711 0.91696 0.91357 0.90473 0.90873 0.92438 0.87064 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.39 -8.32 7.30 5.32 0.04 -8.28 16 2 C 0.53 9.18 6.60 -12.36 -0.08 9.10 16 3 C -0.06 -0.81 5.13 -104.98 -0.54 -1.34 16 4 C -0.08 -1.06 7.06 -38.85 -0.27 -1.34 16 5 C 0.31 4.07 9.79 -38.75 -0.38 3.69 16 6 O -0.65 -11.88 17.23 -57.73 -0.99 -12.88 16 7 O -0.68 -11.62 17.23 -57.73 -0.99 -12.62 16 8 C -0.09 -0.79 9.74 -39.18 -0.38 -1.18 16 9 C -0.07 -0.60 9.80 -39.65 -0.39 -0.99 16 10 C 0.01 0.07 6.34 -38.95 -0.25 -0.17 16 11 Cl 0.00 0.04 26.84 -51.86 -1.39 -1.35 16 12 N -0.60 -9.42 2.97 -166.08 -0.49 -9.92 16 13 C 0.10 1.14 4.94 -3.49 -0.02 1.13 16 14 C -0.13 -1.25 6.10 -26.39 -0.16 -1.41 16 15 C -0.12 -1.20 5.88 -26.70 -0.16 -1.36 16 16 C -0.13 -1.59 5.28 -26.61 -0.14 -1.73 16 17 C 0.16 2.76 2.89 -67.59 -0.20 2.57 16 18 C -0.02 -0.34 4.90 -27.88 -0.14 -0.47 16 19 C 0.06 1.71 6.82 -156.72 -1.07 0.64 16 20 N -0.35 -10.36 9.22 32.44 0.30 -10.06 16 21 N -0.22 -7.03 13.47 60.35 0.81 -6.22 16 22 N -0.21 -6.82 13.47 60.35 0.81 -6.01 16 23 N -0.40 -12.31 12.43 32.44 0.40 -11.91 16 24 H 0.18 2.65 6.29 -52.49 -0.33 2.32 16 25 H 0.33 5.00 8.90 45.56 0.41 5.41 16 26 H 0.33 4.76 8.90 45.56 0.41 5.17 16 27 H 0.18 1.39 7.76 -52.49 -0.41 0.98 16 28 H 0.18 0.76 8.06 -52.49 -0.42 0.34 16 29 H 0.07 0.87 8.13 -51.93 -0.42 0.45 16 30 H 0.08 0.88 4.69 -51.93 -0.24 0.63 16 31 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 32 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 33 H 0.06 0.55 8.14 -51.93 -0.42 0.13 16 34 H 0.06 0.68 8.14 -51.93 -0.42 0.26 16 35 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 36 H 0.08 0.90 8.14 -51.93 -0.42 0.48 16 37 H 0.07 1.42 7.99 -51.93 -0.41 1.01 16 38 H 0.06 1.13 8.00 -51.93 -0.42 0.72 16 39 H 0.11 2.31 5.44 -54.49 -0.30 2.01 16 LS Contribution 334.45 15.07 5.04 5.04 Total: -1.00 -41.11 334.45 -5.31 -46.42 By element: Atomic # 1 Polarization: 25.33 SS G_CDS: -4.68 Total: 20.65 kcal Atomic # 6 Polarization: 11.30 SS G_CDS: -4.17 Total: 7.13 kcal Atomic # 7 Polarization: -45.95 SS G_CDS: 1.84 Total: -44.11 kcal Atomic # 8 Polarization: -31.83 SS G_CDS: -1.95 Total: -33.78 kcal Atomic # 17 Polarization: 0.04 SS G_CDS: -1.39 Total: -1.35 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -41.11 -5.31 -46.42 kcal The number of atoms in the molecule is 39 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. REAL300020216589.mol2 40 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 259.415 kcal (2) G-P(sol) polarization free energy of solvation -41.110 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.305 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.313 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.423 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.991 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.13 seconds