Wall clock time and date at job start Thu Jan 16 2020 22:53:56 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 1.22453 * 1 3 3 O 1.22454 * 120.00344 * 2 1 4 4 C 1.46395 * 120.00098 * 179.71797 * 2 1 3 5 5 C 1.36634 * 126.79714 * 0.03191 * 4 2 1 6 6 N 1.35327 * 109.76002 * 180.02562 * 5 4 2 7 7 C 1.38024 * 110.49421 * 359.97438 * 6 5 4 8 8 C 1.39018 * 133.08233 * 180.02562 * 7 6 5 9 9 C 1.38461 * 119.86703 * 179.23140 * 8 7 6 10 10 N 1.39788 * 119.76189 * 180.23500 * 9 8 7 11 11 C 1.46503 * 119.99799 * 180.40763 * 10 9 8 12 12 C 1.50694 * 109.47228 * 179.97438 * 11 10 9 13 13 C 1.37962 * 120.06534 * 259.72893 * 12 11 10 14 14 C 1.38384 * 120.11869 * 179.72327 * 13 12 11 15 15 C 1.38350 * 120.25204 * 0.54867 * 14 13 12 16 16 C 1.37997 * 120.11788 * 359.72810 * 15 14 13 17 17 C 1.39374 * 119.87651 * 359.97438 * 16 15 14 18 Xx 1.56995 * 120.12167 * 180.02562 * 17 16 15 19 18 O 1.42003 * 120.00247 * 179.97438 * 18 17 16 20 19 O 1.42007 * 120.00082 * 359.97438 * 18 17 16 21 20 C 1.39315 * 120.46675 * 0.63833 * 9 8 7 22 21 C 1.37711 * 120.21856 * 359.59310 * 21 9 8 23 22 C 1.39223 * 119.77260 * 359.97438 * 22 21 9 24 23 H 1.07997 * 125.12110 * 359.97208 * 5 4 2 25 24 H 0.97003 * 124.74864 * 179.97438 * 6 5 4 26 25 H 1.07995 * 120.06400 * 359.97438 * 8 7 6 27 26 H 0.96999 * 120.00511 * 0.40127 * 10 9 8 28 27 H 1.08999 * 109.47148 * 299.99858 * 11 10 9 29 28 H 1.09003 * 109.46978 * 59.99880 * 11 10 9 30 29 H 1.07996 * 119.93063 * 359.97438 * 13 12 11 31 30 H 1.08006 * 119.87572 * 180.27648 * 14 13 12 32 31 H 1.07991 * 119.94317 * 179.74687 * 15 14 13 33 32 H 1.07996 * 120.06401 * 179.97438 * 16 15 14 34 33 H 0.96700 * 113.99945 * 179.97438 * 19 18 17 35 34 H 0.96698 * 113.99742 * 180.02562 * 20 18 17 36 35 H 1.07999 * 119.89123 * 179.61197 * 21 9 8 37 36 H 1.08001 * 120.11368 * 180.02562 * 22 21 9 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 1.2245 0.0000 0.0000 3 8 1.8369 1.0604 0.0000 4 6 1.9565 -1.2678 0.0062 5 6 1.4182 -2.5236 0.0118 6 7 2.4086 -3.4459 0.0171 7 6 3.6433 -2.8291 0.0147 8 6 4.9465 -3.3130 0.0175 9 6 6.0109 -2.4277 -0.0024 10 7 7.3204 -2.9168 -0.0045 11 6 8.4505 -1.9846 -0.0165 12 6 9.7421 -2.7609 -0.0157 13 6 10.4490 -2.9252 1.1575 14 6 11.6323 -3.6428 1.1606 15 6 12.1190 -4.1894 -0.0134 16 6 11.4230 -4.0264 -1.1938 17 6 10.2276 -3.3099 -1.2017 18 8 8.2128 -2.3915 -2.5462 19 8 9.9281 -3.6809 -3.7480 20 6 5.7860 -1.0528 -0.0119 21 6 4.4998 -0.5609 -0.0100 22 6 3.4224 -1.4426 0.0009 23 1 0.3615 -2.7467 0.0128 24 1 2.2700 -4.4059 0.0220 25 1 5.1283 -4.3776 0.0230 26 1 7.4809 -3.8734 0.0021 27 1 8.3999 -1.3637 -0.9110 28 1 8.4077 -1.3503 0.8690 29 1 10.0761 -2.4965 2.0759 30 1 12.1803 -3.7728 2.0822 31 1 13.0450 -4.7450 -0.0061 32 1 11.8040 -4.4531 -2.1099 33 1 7.7954 -2.3287 -3.4162 34 1 9.3697 -3.5121 -4.5191 35 1 6.6232 -0.3706 -0.0211 36 1 4.3274 0.5053 -0.0177 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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=-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 REAL300018030400.mol2 37 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 22:53:56 Heat of formation + Delta-G solvation = 105.297348 kcal Electronic energy + Delta-G solvation = -24571.809668 eV Core-core repulsion = 20644.232757 eV Total energy + Delta-G solvation = -3927.576911 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 298.114 amu Computer time = 2.56 seconds Orbital eigenvalues (eV) -41.00070 -39.91939 -38.08972 -36.64505 -35.02947 -32.44827 -32.10064 -31.25090 -30.90470 -30.70986 -30.36980 -29.20939 -27.80419 -25.60299 -23.07904 -22.78074 -21.91880 -21.66276 -20.80954 -18.22813 -17.57314 -16.90374 -16.56757 -16.02242 -15.81147 -15.44524 -15.02173 -14.49762 -14.13224 -13.99741 -13.89375 -13.58540 -13.45701 -13.31912 -13.20324 -13.01137 -12.89499 -12.72421 -12.68661 -12.55563 -11.73617 -11.53875 -11.27161 -10.79124 -9.82905 -9.68794 -9.57285 -9.07206 -8.96306 -8.73231 -8.08282 -7.71619 -7.62561 -7.56531 -7.40609 -6.60099 -4.82716 -1.42661 0.45556 0.64217 1.43986 1.88010 2.80380 2.94192 3.17380 3.52330 3.96987 4.09660 4.13803 4.39214 4.54764 4.61708 4.82660 4.93155 5.07609 5.17980 5.29832 5.31429 5.42366 5.49217 5.57191 5.67462 5.73550 5.74692 5.85191 5.99785 6.04203 6.05372 6.20124 6.32371 6.56452 6.65500 6.85270 7.09077 7.25894 7.29581 7.45541 7.74982 8.37889 8.53927 10.42569 10.86129 Molecular weight = 298.11amu Principal moments of inertia in cm(-1) A = 0.024838 B = 0.003351 C = 0.003296 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1127.046501 B = 8354.789818 C = 8493.934941 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.693 6.693 2 C 0.544 3.456 3 O -0.683 6.683 4 C -0.188 4.188 5 C 0.091 3.909 6 N -0.588 5.588 7 C 0.112 3.888 8 C -0.169 4.169 9 C 0.235 3.765 10 N -0.619 5.619 11 C 0.159 3.841 12 C -0.113 4.113 13 C -0.078 4.078 14 C -0.130 4.130 15 C -0.080 4.080 16 C -0.124 4.124 17 C 0.280 3.720 18 O -0.732 6.732 19 O -0.777 6.777 20 C -0.200 4.200 21 C -0.002 4.002 22 C -0.086 4.086 23 H 0.182 0.818 24 H 0.413 0.587 25 H 0.124 0.876 26 H 0.403 0.597 27 H 0.130 0.870 28 H 0.091 0.909 29 H 0.154 0.846 30 H 0.144 0.856 31 H 0.150 0.850 32 H 0.160 0.840 33 H 0.307 0.693 34 H 0.307 0.693 35 H 0.129 0.871 36 H 0.146 0.854 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.418 -13.186 8.608 25.001 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 -0.610 6.610 2 C 0.379 3.621 3 O -0.599 6.599 4 C -0.196 4.196 5 C -0.037 4.037 6 N -0.192 5.192 7 C 0.005 3.995 8 C -0.193 4.193 9 C 0.125 3.875 10 N -0.258 5.258 11 C 0.037 3.963 12 C -0.114 4.114 13 C -0.096 4.096 14 C -0.148 4.148 15 C -0.098 4.098 16 C -0.142 4.142 17 C 0.261 3.739 18 O -0.551 6.551 19 O -0.591 6.591 20 C -0.221 4.221 21 C -0.022 4.022 22 C -0.092 4.092 23 H 0.199 0.801 24 H 0.249 0.751 25 H 0.141 0.859 26 H 0.239 0.761 27 H 0.147 0.853 28 H 0.108 0.892 29 H 0.171 0.829 30 H 0.162 0.838 31 H 0.168 0.832 32 H 0.177 0.823 33 H 0.141 0.859 34 H 0.139 0.861 35 H 0.147 0.853 36 H 0.164 0.836 Dipole moment (debyes) X Y Z Total from point charges 20.153 -12.943 9.606 25.806 hybrid contribution -0.732 -1.135 -1.878 2.313 sum 19.421 -14.078 7.728 25.201 Atomic orbital electron populations 1.90773 1.17080 1.90443 1.62705 1.15871 0.85522 0.83924 0.76752 1.90742 1.73959 1.33382 1.61812 1.23670 0.91488 0.98274 1.06204 1.22483 0.93687 0.88021 0.99541 1.41595 1.04045 1.08743 1.64864 1.17968 0.86067 0.92473 1.02968 1.19385 0.88565 0.98683 1.12624 1.17437 0.83139 0.92764 0.94163 1.45030 1.02752 1.09200 1.68809 1.20714 0.80207 0.91869 1.03559 1.20279 0.99868 1.02439 0.88842 1.21287 0.94581 0.98334 0.95417 1.21465 0.96357 0.97848 0.99142 1.21271 0.99546 0.99371 0.89604 1.21602 0.92826 0.99494 1.00237 1.29429 0.84369 0.94280 0.65786 1.93397 1.61825 1.71672 1.28184 1.93467 1.52819 1.84022 1.28809 1.20599 0.97585 0.92524 1.11409 1.20766 0.89505 1.00996 0.90892 1.19416 0.94299 0.91123 1.04331 0.80078 0.75069 0.85854 0.76132 0.85341 0.89169 0.82898 0.83793 0.83244 0.82259 0.85859 0.86127 0.85322 0.83585 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 46. 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 -0.69 -23.77 17.80 -20.67 -0.37 -24.14 16 2 C 0.54 17.34 8.02 34.01 0.27 17.61 16 3 O -0.68 -23.45 17.03 -20.67 -0.35 -23.81 16 4 C -0.19 -4.67 6.27 -103.36 -0.65 -5.32 16 5 C 0.09 1.75 11.59 -16.59 -0.19 1.56 16 6 N -0.59 -8.92 5.98 -10.46 -0.06 -8.98 16 7 C 0.11 1.92 7.25 -83.97 -0.61 1.31 16 8 C -0.17 -2.42 9.90 -39.21 -0.39 -2.80 16 9 C 0.23 3.37 6.65 -83.75 -0.56 2.81 16 10 N -0.62 -7.34 4.95 -59.79 -0.30 -7.63 16 11 C 0.16 1.77 4.07 -5.19 -0.02 1.75 16 12 C -0.11 -1.13 5.28 -104.29 -0.55 -1.68 16 13 C -0.08 -0.47 9.66 -39.63 -0.38 -0.85 16 14 C -0.13 -0.63 10.04 -39.49 -0.40 -1.03 16 15 C -0.08 -0.48 10.03 -39.63 -0.40 -0.88 16 16 C -0.12 -1.30 9.75 -39.25 -0.38 -1.68 16 17 C 0.28 3.83 9.76 -38.72 -0.38 3.45 16 18 O -0.73 -15.26 13.35 -57.73 -0.77 -16.03 16 19 O -0.78 -18.22 17.25 -57.73 -1.00 -19.22 16 20 C -0.20 -3.17 9.29 -39.37 -0.37 -3.54 16 21 C 0.00 -0.04 9.84 -39.41 -0.39 -0.43 16 22 C -0.09 -1.84 6.27 -104.89 -0.66 -2.50 16 23 H 0.18 3.08 8.06 -52.49 -0.42 2.66 16 24 H 0.41 4.31 8.96 -40.82 -0.37 3.95 16 25 H 0.12 1.38 8.06 -52.49 -0.42 0.96 16 26 H 0.40 4.29 8.47 -40.82 -0.35 3.95 16 27 H 0.13 1.92 5.57 -51.93 -0.29 1.63 16 28 H 0.09 0.73 7.79 -51.93 -0.40 0.33 16 29 H 0.15 0.52 8.03 -52.49 -0.42 0.10 16 30 H 0.14 0.27 8.06 -52.48 -0.42 -0.15 16 31 H 0.15 0.45 8.06 -52.49 -0.42 0.03 16 32 H 0.16 1.84 7.77 -52.49 -0.41 1.43 16 33 H 0.31 6.53 8.90 45.56 0.41 6.94 16 34 H 0.31 6.77 8.90 45.56 0.41 7.17 16 35 H 0.13 1.76 6.69 -52.49 -0.35 1.41 16 36 H 0.15 3.10 7.42 -52.49 -0.39 2.71 16 LS Contribution 320.76 15.07 4.83 4.83 Total: -1.00 -46.18 320.76 -7.91 -54.09 By element: Atomic # 1 Polarization: 36.96 SS G_CDS: -3.86 Total: 33.10 kcal Atomic # 6 Polarization: 13.82 SS G_CDS: -6.04 Total: 7.78 kcal Atomic # 7 Polarization: -16.26 SS G_CDS: -0.36 Total: -16.61 kcal Atomic # 8 Polarization: -80.70 SS G_CDS: -2.49 Total: -83.19 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -46.18 -7.91 -54.09 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. REAL300018030400.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 159.384 kcal (2) G-P(sol) polarization free energy of solvation -46.180 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 113.205 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.907 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.087 kcal (6) G-S(sol) free energy of system = (1) + (5) 105.297 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.56 seconds