simeconazole_CONF32_octanol

Title:	simeconazole_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206659
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_CONF32_octanol
Si	-3.240702	0.027554	0.139522
F	2.159105	-3.965672	-0.414339
O	-0.592058	1.328481	1.318729
N	1.782296	2.015117	-0.271401
N	2.735502	1.379505	-0.956126
N	3.547620	2.139131	0.985748
C	-1.852470	1.008687	-0.717881
C	-0.477009	0.999010	-0.048441
C	0.419929	2.047150	-0.744362
C	-3.868714	0.937012	1.666999
C	-2.730854	-1.719007	0.618202
C	-4.642760	-0.062072	-1.118559
C	0.200629	-0.356502	-0.125168
C	0.800842	-0.932164	0.989213
C	0.292186	-1.026142	-1.342294
C	1.463618	-2.148792	0.900154
C	0.945068	-2.243242	-1.451586
C	2.278173	2.457151	0.887021
C	1.521539	-2.785945	-0.320495
C	3.773872	1.479703	-0.167133
H	-2.200406	2.047613	-0.800030
H	-1.775965	0.664215	-1.752676
H	0.010099	3.046180	-0.579670
H	0.447100	1.881261	-1.819912
H	-4.790437	0.477997	2.033579
H	-4.097101	1.983924	1.452759
H	-3.152416	0.916276	2.489876
H	-3.599993	-2.275563	0.979463
H	-1.985062	-1.729072	1.413983
H	-2.316005	-2.275708	-0.224160
H	-5.516881	-0.572931	-0.707838
H	-4.344660	-0.605875	-2.018123
H	-4.968716	0.931765	-1.434750
H	-1.111712	2.136274	1.398916
H	0.760979	-0.443314	1.951676
H	-0.145448	-0.604597	-2.238371
H	1.926246	-2.589386	1.773949
H	1.006198	-2.756408	-2.402506
H	1.695531	3.006040	1.609183
H	4.734212	1.067248	-0.436165

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	1.903930
Si1	C12	1.885886
Si1	C10	1.885391
Si1	C11	1.881370
F2	C19	1.344267
O3	C8	1.411007
O3	H34	0.963846
N4	C9	1.442485
N4	C18	1.335376
N4	N5	1.334711
N5	C20	1.307961
N6	C20	1.347282
N6	C18	1.312395
C7	C8	1.529750
C7	H21	1.098715
C7	H22	1.093304
C8	C9	1.545122
C8	C13	1.517397
C9	H23	1.092312
C9	H24	1.088607
C10	H25	1.093000
C10	H26	1.092742
C10	H27	1.091164
C11	H28	1.093465
C11	H30	1.091599
C11	H29	1.090676
C12	H33	1.092674
C12	H32	1.092612
C12	H31	1.092591
C13	C15	1.392191
C13	C14	1.390499
C14	C16	1.388304
C14	H35	1.080231
C15	C17	1.385472
C15	H36	1.082672
C16	C19	1.378152
C16	H37	1.082435
C17	C19	1.380656
C17	H38	1.082278
C18	H39	1.078086
C20	H40	1.079236

Solvation input


CPCM Dielectric	-0.03054236Eh
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	-1174.49581757	Eh
Nuclear Repulsion	1778.31100144	Eh
Electronic Energy	-2952.80681901	Eh
One Electron Energy	-5141.45290221	Eh
Two Electron Energy	2188.64608320	Eh
Potential Energy	-2344.53229480	Eh
Kinetic Energy	1170.03647723	Eh
Virial Ratio	2.00381128
Dispersion correction	-0.022534271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.46499	26.99108	-2.47392
y	7.74000	-6.30862	1.43138
z	0.87372	-1.42546	-0.55174
μ [Debye]			7.39900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49581757	Eh
Final Single Point Energy	-1174.51835184
CPCM Dielectric	-0.03054236	Eh
Nuclear Repulsion	1778.31100144	Eh
Dispersion correction	-0.022534271	Eh

Report data

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