simeconazole_CONF10_octanol

Title:	simeconazole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206677
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_CONF10_octanol
Si	-3.202430	-0.171403	-0.141064
F	2.312809	-3.814618	0.746952
O	-0.822401	1.677025	0.817289
N	1.739134	1.990772	-0.662126
N	1.879880	2.564036	0.536663
N	3.846197	1.791321	-0.186777
C	-1.796831	0.708520	-1.093786
C	-0.489501	0.960792	-0.348682
C	0.427480	1.822359	-1.245269
C	-3.821154	-1.572454	-1.240996
C	-4.590424	1.073860	0.122726
C	-2.731387	-0.914104	1.522294
C	0.239337	-0.341641	-0.030362
C	0.495047	-1.267961	-1.040312
C	0.710438	-0.620864	1.247539
C	1.190078	-2.440967	-0.790783
C	1.410437	-1.788768	1.519495
C	2.916608	1.526645	-1.076157
C	1.637960	-2.680768	0.492903
C	3.159627	2.421113	0.781645
H	-2.190937	1.672810	-1.435477
H	-1.600545	0.140603	-2.006481
H	-0.022328	2.804523	-1.402775
H	0.561502	1.357692	-2.220746
H	-4.148960	-1.215220	-2.219898
H	-4.665408	-2.098023	-0.788767
H	-3.036545	-2.313542	-1.414118
H	-4.958621	1.472548	-0.825537
H	-4.259022	1.923385	0.724342
H	-5.443381	0.624323	0.636454
H	-1.982754	-1.702388	1.435664
H	-3.620999	-1.362982	1.974942
H	-2.350370	-0.168942	2.221321
H	-0.028948	2.117499	1.159535
H	0.153325	-1.089434	-2.052386
H	0.525977	0.063858	2.063524
H	1.379065	-3.152505	-1.584053
H	1.769467	-1.997026	2.519047
H	3.048244	1.015382	-2.016674
H	3.610799	2.791453	1.689040

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	1.912499
Si1	C10	1.885634
Si1	C11	1.883293
Si1	C12	1.881554
F2	C19	1.343718
O3	C8	1.408297
O3	H34	0.969906
N4	C9	1.445287
N4	N5	1.336240
N4	C18	1.331646
N5	C20	1.310800
N6	C20	1.343822
N6	C18	1.313463
C7	C8	1.525756
C7	H21	1.096325
C7	H22	1.092735
C8	C9	1.544998
C8	C13	1.526062
C9	H23	1.091687
C9	H24	1.088776
C10	H27	1.093066
C10	H26	1.092474
C10	H25	1.092393
C11	H28	1.092577
C11	H30	1.092491
C11	H29	1.092457
C12	H32	1.094436
C12	H31	1.090572
C12	H33	1.090449
C13	C14	1.394079
C13	C15	1.390299
C14	C16	1.386101
C14	H35	1.083023
C15	C17	1.388509
C15	H36	1.081065
C16	C19	1.380562
C16	H37	1.082257
C17	C19	1.378884
C17	H38	1.082302
C18	H39	1.078559
C20	H40	1.078922

Solvation input


CPCM Dielectric	-0.02464679Eh
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	-1174.49712529	Eh
Nuclear Repulsion	1779.40968888	Eh
Electronic Energy	-2953.90681417	Eh
One Electron Energy	-5143.49012144	Eh
Two Electron Energy	2189.58330727	Eh
Potential Energy	-2344.52939747	Eh
Kinetic Energy	1170.03227219	Eh
Virial Ratio	2.00381601
Dispersion correction	-0.022270261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.68897	26.94181	-0.74716
y	4.31653	-4.05387	0.26266
z	-4.06989	2.55807	-1.51181
μ [Debye]			4.33809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49712529	Eh
Final Single Point Energy	-1174.51939555
CPCM Dielectric	-0.02464679	Eh
Nuclear Repulsion	1779.40968888	Eh
Dispersion correction	-0.022270261	Eh

Report data

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