simeconazole_CONF8_octanol

Title:	simeconazole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206637
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF8_octanol
Si	-3.445340	0.612602	-0.065861
F	3.293850	-3.952432	0.350572
O	-0.788562	0.772474	1.236602
N	1.274589	1.709581	-0.657570
N	1.470225	2.320143	0.514905
N	3.408364	2.088426	-0.569373
C	-1.885344	-0.387009	-0.508653
C	-0.545480	0.167136	-0.012159
C	-0.033449	1.216284	-1.020838
C	-4.794788	-0.028404	-1.220851
C	-3.280130	2.470043	-0.335487
C	-3.985846	0.256561	1.702256
C	0.499012	-0.940170	0.105454
C	1.155158	-1.204890	1.301722
C	0.821601	-1.715511	-1.008523
C	2.103364	-2.216965	1.394849
C	1.765604	-2.726335	-0.937152
C	2.439118	1.569569	-1.288264
C	2.390280	-2.961863	0.271760
C	2.764231	2.529227	0.524417
H	-1.851749	-0.544137	-1.590892
H	-2.044373	-1.384092	-0.083627
H	-0.723957	2.058176	-1.082302
H	0.048060	0.787219	-2.017588
H	-4.922492	-1.110227	-1.134158
H	-4.570816	0.187760	-2.268177
H	-5.762026	0.427990	-0.996842
H	-3.034660	2.719945	-1.370065
H	-2.524813	2.921083	0.309415
H	-4.230335	2.961182	-0.109369
H	-4.953526	0.718065	1.914050
H	-3.274898	0.630333	2.439475
H	-4.098918	-0.817077	1.871290
H	-0.070056	1.393513	1.437879
H	0.928654	-0.633376	2.191025
H	0.327075	-1.546967	-1.957479
H	2.603673	-2.419880	2.332929
H	2.003739	-3.325346	-1.806488
H	2.531405	1.096450	-2.253210
H	3.256008	3.019774	1.349872

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.904960
Si1	C10	1.888359
Si1	C11	1.884165
Si1	C12	1.882857
F2	C19	1.343085
O3	C8	1.408874
O3	H34	0.970800
N4	C9	1.444392
N4	N5	1.336322
N4	C18	1.331730
N5	C20	1.310823
N6	C20	1.343722
N6	C18	1.313566
C7	C8	1.532586
C7	H22	1.095496
C7	H21	1.094102
C8	C9	1.542829
C8	C13	1.526736
C9	H23	1.090578
C9	H24	1.088233
C10	H25	1.092779
C10	H27	1.092714
C10	H26	1.092603
C11	H30	1.093269
C11	H28	1.092272
C11	H29	1.090798
C12	H31	1.092816
C12	H33	1.092729
C12	H32	1.090250
C13	C15	1.395049
C13	C14	1.389842
C14	C16	1.389987
C14	H35	1.081107
C15	C17	1.384919
C15	H36	1.083273
C16	C19	1.377869
C16	H37	1.082348
C17	C19	1.381000
C17	H38	1.082251
C18	H39	1.078647
C20	H40	1.078822

Solvation input


CPCM Dielectric	-0.02431361Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.49719391	Eh
Nuclear Repulsion	1752.50730777	Eh
Electronic Energy	-2927.00450168	Eh
One Electron Energy	-5089.58290502	Eh
Two Electron Energy	2162.57840334	Eh
Potential Energy	-2344.52972681	Eh
Kinetic Energy	1170.03253289	Eh
Virial Ratio	2.00381584
Dispersion correction	-0.021062823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.42515	30.40056	-1.02459
y	10.39194	-10.24597	0.14597
z	-2.91905	1.56719	-1.35186
μ [Debye]			4.32750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49719391	Eh
Final Single Point Energy	-1174.51825674
CPCM Dielectric	-0.02431361	Eh
Nuclear Repulsion	1752.50730777	Eh
Dispersion correction	-0.021062823	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License