Wall clock time and date at job start Tue Jan 14 2020 11:11:57 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 1.21925 * 1 3 3 O 1.21929 * 119.99448 * 2 1 4 4 C 1.50695 * 120.00648 * 180.02562 * 2 1 3 5 5 C 1.52997 * 110.01626 * 0.69974 * 4 2 1 6 6 N 1.46503 * 109.47414 * 58.60947 * 5 4 2 7 7 C 1.34771 * 120.00073 * 180.02562 * 6 5 4 8 8 O 1.21575 * 120.00402 * 359.97438 * 7 6 5 9 9 N 1.34779 * 119.99558 * 180.02562 * 7 6 5 10 10 C 1.39190 * 119.99429 * 185.67882 * 9 7 6 11 11 C 1.35160 * 120.01360 * 25.08044 * 10 9 7 12 12 C 1.40122 * 122.27966 * 180.02562 * 11 10 9 13 13 C 1.34676 * 122.50743 * 359.95503 * 12 11 10 14 14 C 1.47641 * 120.34694 * 0.02562 * 13 12 11 15 15 C 1.48106 * 117.50832 * 359.97438 * 14 13 12 16 16 N 1.32252 * 116.67686 * 179.97438 * 15 14 13 17 Xx 1.67112 * 100.49854 * 359.97438 * 16 15 14 18 17 N 1.32731 * 125.96061 * 179.97438 * 14 13 12 19 18 C 1.54268 * 110.07672 * 122.11675 * 4 2 1 20 19 C 1.54891 * 104.19412 * 95.69402 * 19 4 2 21 20 C 1.54896 * 102.74824 * 37.94781 * 20 19 4 22 21 C 1.53880 * 110.03344 * 239.30929 * 4 2 1 23 22 H 1.09003 * 109.47170 * 298.61151 * 5 4 2 24 23 H 1.09001 * 109.47513 * 178.61646 * 5 4 2 25 24 H 0.97005 * 119.99392 * 359.97438 * 6 5 4 26 25 H 0.96998 * 120.00280 * 5.66969 * 9 7 6 27 26 H 1.07998 * 118.85964 * 0.02562 * 11 10 9 28 27 H 1.08006 * 118.74609 * 179.97438 * 12 11 10 29 28 H 1.07995 * 119.82320 * 180.02562 * 13 12 11 30 29 H 1.08990 * 110.48767 * 214.37310 * 19 4 2 31 30 H 1.09001 * 110.48216 * 337.02007 * 19 4 2 32 31 H 1.08997 * 110.76304 * 279.63099 * 20 19 4 33 32 H 1.08998 * 110.75221 * 156.25483 * 20 19 4 34 33 H 1.09001 * 110.48499 * 203.37906 * 21 20 19 35 34 H 1.08999 * 110.48679 * 80.73343 * 21 20 19 36 35 H 1.09004 * 110.02774 * 359.94828 * 22 4 2 37 36 H 1.08996 * 110.03255 * 121.37924 * 22 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 1.8288 1.0560 0.0000 4 6 1.9729 -1.3050 -0.0006 5 6 0.9900 -2.4773 -0.0187 6 7 0.1374 -2.3816 -1.2062 7 6 -0.8102 -3.3129 -1.4323 8 8 -0.9573 -4.2327 -0.6510 9 7 -1.5942 -3.2250 -2.5251 10 6 -2.6487 -4.1168 -2.6984 11 6 -3.2148 -4.7114 -1.6247 12 6 -4.2778 -5.6165 -1.7444 13 6 -4.8090 -5.9557 -2.9345 14 6 -4.2770 -5.3727 -4.1823 15 6 -3.1534 -4.4150 -4.0651 16 7 -2.6894 -3.9033 -5.1929 17 7 -4.7136 -5.6273 -5.4096 18 6 2.9048 -1.3778 -1.2278 19 6 4.2766 -0.8979 -0.6920 20 6 4.3243 -1.5161 0.7274 21 6 2.8755 -1.3930 1.2426 22 1 0.3699 -2.4455 0.8773 23 1 1.5440 -3.4157 -0.0438 24 1 0.2545 -1.6475 -1.8294 25 1 -1.4236 -2.5403 -3.1906 26 1 -2.8347 -4.4809 -0.6405 27 1 -4.6869 -6.0586 -0.8479 28 1 -5.6285 -6.6579 -2.9764 29 1 2.9751 -2.4022 -1.5932 30 1 2.5498 -0.7140 -2.0162 31 1 4.3122 0.1902 -0.6408 32 1 5.0884 -1.2836 -1.3087 33 1 5.0053 -0.9534 1.3659 34 1 4.6239 -2.5630 0.6777 35 1 2.7690 -0.4914 1.8458 36 1 2.6132 -2.2709 1.8330 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458607.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:11:57 Heat of formation + Delta-G solvation = 45.078383 kcal Electronic energy + Delta-G solvation = -24352.150807 eV Core-core repulsion = 20568.825758 eV Total energy + Delta-G solvation = -3783.325049 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 4.63 seconds Orbital eigenvalues (eV) -40.68612 -39.07375 -38.28481 -35.68113 -35.19625 -34.40565 -34.00894 -32.21292 -31.78638 -29.54955 -28.34830 -28.06532 -25.66186 -24.20443 -21.92555 -21.16645 -20.85825 -20.34841 -19.76409 -18.25633 -17.49342 -16.68265 -16.00252 -15.73244 -15.40115 -15.18004 -14.61036 -14.50415 -14.10103 -13.84432 -13.67580 -13.23895 -13.16550 -13.07785 -12.98932 -12.42020 -12.17440 -12.15061 -11.91121 -11.44407 -10.97393 -10.92549 -10.56977 -10.45502 -10.31791 -10.08958 -10.03148 -9.97930 -9.79596 -8.60963 -8.13308 -7.84771 -7.65593 -7.55336 -7.01867 -1.82915 -0.36993 1.51541 1.81111 2.52346 3.09099 3.47884 3.66534 4.24957 4.31714 4.42453 4.91191 5.00889 5.06897 5.24951 5.34115 5.39143 5.71676 5.75479 5.76003 5.84430 5.98692 6.03440 6.05148 6.19685 6.21290 6.23858 6.26005 6.36037 6.36902 6.38887 6.53783 6.63535 6.69189 6.77020 6.87267 6.92306 6.97550 7.10974 7.13955 8.11203 8.64436 10.48774 10.88649 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.029523 B = 0.003931 C = 0.003857 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 948.182618 B = 7120.597945 C = 7258.297629 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.503 3.497 3 O -0.689 6.689 4 C -0.151 4.151 5 C 0.175 3.825 6 N -0.695 5.695 7 C 0.703 3.297 8 O -0.575 6.575 9 N -0.666 5.666 10 C 0.249 3.751 11 C -0.166 4.166 12 C 0.000 4.000 13 C -0.135 4.135 14 C 0.196 3.804 15 C 0.147 3.853 16 N -0.376 5.376 17 N -0.304 5.304 18 C -0.097 4.097 19 C -0.117 4.117 20 C -0.118 4.118 21 C -0.094 4.094 22 H 0.066 0.934 23 H 0.054 0.946 24 H 0.403 0.597 25 H 0.414 0.586 26 H 0.174 0.826 27 H 0.151 0.849 28 H 0.162 0.838 29 H 0.053 0.947 30 H 0.058 0.942 31 H 0.076 0.924 32 H 0.052 0.948 33 H 0.058 0.942 34 H 0.056 0.944 35 H 0.068 0.932 36 H 0.054 0.946 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.570 -12.992 -0.904 13.802 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 -0.606 6.606 2 C 0.337 3.663 3 O -0.604 6.604 4 C -0.154 4.154 5 C 0.051 3.949 6 N -0.346 5.346 7 C 0.404 3.596 8 O -0.454 6.454 9 N -0.309 5.309 10 C 0.142 3.858 11 C -0.193 4.193 12 C -0.023 4.023 13 C -0.161 4.161 14 C -0.033 4.033 15 C -0.087 4.087 16 N -0.133 5.133 17 N -0.062 5.062 18 C -0.134 4.134 19 C -0.154 4.154 20 C -0.155 4.155 21 C -0.132 4.132 22 H 0.084 0.916 23 H 0.072 0.928 24 H 0.239 0.761 25 H 0.250 0.750 26 H 0.191 0.809 27 H 0.169 0.831 28 H 0.179 0.821 29 H 0.071 0.929 30 H 0.076 0.924 31 H 0.095 0.905 32 H 0.071 0.929 33 H 0.077 0.923 34 H 0.075 0.925 35 H 0.087 0.913 36 H 0.073 0.927 Dipole moment (debyes) X Y Z Total from point charges -4.707 -13.027 -2.903 14.152 hybrid contribution 0.299 0.329 0.071 0.451 sum -4.408 -12.698 -2.831 13.736 Atomic orbital electron populations 1.90656 1.17517 1.90160 1.62243 1.17965 0.86078 0.85656 0.76581 1.90636 1.74029 1.33740 1.62028 1.22922 0.96392 1.00495 0.95568 1.21138 0.90752 0.96578 0.86433 1.45002 1.35069 1.26624 1.27888 1.15788 0.79464 0.83408 0.80950 1.90830 1.72310 1.35011 1.47216 1.42608 1.30195 1.32864 1.25279 1.17589 0.89067 0.92840 0.86304 1.21106 0.97187 1.00722 1.00326 1.20921 0.91629 0.92061 0.97732 1.21599 1.05326 1.03599 0.85591 1.26471 0.93802 0.87500 0.95559 1.24869 0.96743 0.93396 0.93732 1.87835 0.97606 1.11361 1.16509 1.87945 0.91708 1.17077 1.09454 1.22156 0.95034 0.99197 0.97050 1.22415 0.96030 1.01599 0.95395 1.22287 0.96834 0.99482 0.96938 1.21877 0.93491 1.01242 0.96589 0.91585 0.92822 0.76131 0.75002 0.80867 0.83123 0.82083 0.92870 0.92367 0.90500 0.92904 0.92305 0.92547 0.91337 0.92697 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 93. 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 -21.78 15.91 -20.23 -0.32 -22.10 16 2 C 0.50 14.64 5.96 36.00 0.21 14.86 16 3 O -0.69 -22.49 17.52 -20.23 -0.35 -22.84 16 4 C -0.15 -3.33 0.59 -154.54 -0.09 -3.42 16 5 C 0.17 3.53 3.77 -4.04 -0.02 3.51 16 6 N -0.69 -13.33 4.44 -65.23 -0.29 -13.62 16 7 C 0.70 12.43 8.33 -86.92 -0.72 11.71 16 8 O -0.58 -10.83 13.50 5.30 0.07 -10.76 16 9 N -0.67 -9.94 5.36 -12.63 -0.07 -10.01 16 10 C 0.25 3.36 6.64 -81.29 -0.54 2.82 16 11 C -0.17 -1.92 8.58 -39.97 -0.34 -2.26 16 12 C 0.00 0.00 9.83 -40.14 -0.39 -0.39 16 13 C -0.13 -1.06 10.27 -37.01 -0.38 -1.44 16 14 C 0.20 2.38 7.36 -79.59 -0.59 1.79 16 15 C 0.15 2.05 7.33 -79.31 -0.58 1.47 16 16 N -0.38 -6.07 18.95 35.14 0.67 -5.40 16 17 N -0.30 -4.27 19.05 34.97 0.67 -3.61 16 18 C -0.10 -1.88 5.26 -25.07 -0.13 -2.01 16 19 C -0.12 -2.10 6.86 -24.73 -0.17 -2.27 16 20 C -0.12 -1.97 6.83 -25.07 -0.17 -2.14 16 21 C -0.09 -1.86 6.04 -25.61 -0.15 -2.01 16 22 H 0.07 1.45 8.13 -51.93 -0.42 1.03 16 23 H 0.05 0.98 8.12 -51.93 -0.42 0.56 16 24 H 0.40 7.88 7.45 -40.82 -0.30 7.58 16 25 H 0.41 5.74 8.77 -40.82 -0.36 5.38 16 26 H 0.17 2.32 5.61 -52.49 -0.29 2.03 16 27 H 0.15 0.61 8.06 -52.48 -0.42 0.19 16 28 H 0.16 0.77 8.06 -52.49 -0.42 0.35 16 29 H 0.05 0.91 7.84 -51.93 -0.41 0.50 16 30 H 0.06 1.20 7.84 -51.93 -0.41 0.80 16 31 H 0.08 1.57 8.09 -51.93 -0.42 1.15 16 32 H 0.05 0.79 8.14 -51.93 -0.42 0.37 16 33 H 0.06 0.91 8.14 -51.93 -0.42 0.49 16 34 H 0.06 0.82 8.14 -51.93 -0.42 0.40 16 35 H 0.07 1.52 7.56 -51.93 -0.39 1.13 16 36 H 0.05 0.95 7.67 -51.93 -0.40 0.55 16 LS Contribution 305.97 15.07 4.61 4.61 Total: -1.00 -36.01 305.97 -5.03 -41.03 By element: Atomic # 1 Polarization: 28.42 SS G_CDS: -5.94 Total: 22.48 kcal Atomic # 6 Polarization: 24.29 SS G_CDS: -4.07 Total: 20.22 kcal Atomic # 7 Polarization: -33.62 SS G_CDS: 0.97 Total: -32.64 kcal Atomic # 8 Polarization: -55.10 SS G_CDS: -0.60 Total: -55.71 kcal Total LS contribution 4.61 Total: 4.61 kcal Total: -36.01 -5.03 -41.03 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. REAL300013458607.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 86.112 kcal (2) G-P(sol) polarization free energy of solvation -36.008 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 50.104 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.025 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.033 kcal (6) G-S(sol) free energy of system = (1) + (5) 45.078 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.63 seconds