simeconazole_CONF4_water

Title:	simeconazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206609
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_CONF4_water
Si	-3.163186	-0.184753	-0.096421
F	2.165947	-3.851238	0.569352
O	-0.764705	1.723231	0.933725
N	1.742430	2.049403	-0.632821
N	1.959852	2.530154	0.597131
N	3.838279	1.634257	-0.229466
C	-1.823806	0.835496	-0.981458
C	-0.487528	1.053013	-0.274960
C	0.402951	1.948404	-1.164211
C	-4.654679	-0.126979	-1.250130
C	-3.656212	0.534889	1.571204
C	-2.651701	-1.985203	0.121527
C	0.231439	-0.268594	-0.031968
C	0.569776	-1.090285	-1.106155
C	0.575052	-0.685289	1.248173
C	1.219822	-2.298342	-0.915925
C	1.227378	-1.893106	1.461635
C	2.862341	1.502938	-1.098201
C	1.536525	-2.679710	0.373173
C	3.226942	2.260463	0.789353
H	-2.258192	1.813548	-1.220544
H	-1.652824	0.352563	-1.948594
H	-0.033921	2.944589	-1.241139
H	0.485771	1.546384	-2.171854
H	-5.495987	-0.691473	-0.842009
H	-4.421907	-0.553518	-2.228381
H	-4.998830	0.896333	-1.415126
H	-3.903069	1.595550	1.498822
H	-2.864134	0.429737	2.312293
H	-4.538967	0.021778	1.959304
H	-2.299431	-2.420890	-0.815448
H	-3.504673	-2.580726	0.457065
H	-1.856882	-2.108639	0.858275
H	0.064724	2.087047	1.280313
H	0.323792	-0.799746	-2.120301
H	0.322976	-0.081715	2.108574
H	1.474727	-2.929370	-1.757126
H	1.486264	-2.211861	2.462885
H	2.928310	1.043219	-2.071424
H	3.729482	2.536115	1.703151

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	1.902140
Si1	C10	1.886514
Si1	C12	1.884340
Si1	C11	1.882002
F2	C19	1.344298
O3	C8	1.409588
O3	H34	0.969762
N4	C9	1.444569
N4	N5	1.338348
N4	C18	1.330189
N5	C20	1.309656
N6	C20	1.343078
N6	C18	1.313164
C7	C8	1.527119
C7	H21	1.096558
C7	H22	1.094446
C8	C9	1.544489
C8	C13	1.524009
C9	H23	1.090486
C9	H24	1.088037
C10	H26	1.092288
C10	H25	1.092252
C10	H27	1.092168
C11	H30	1.092319
C11	H28	1.091412
C11	H29	1.089797
C12	H32	1.093067
C12	H31	1.091714
C12	H33	1.090766
C13	C14	1.394104
C13	C15	1.389412
C14	C16	1.384973
C14	H35	1.083242
C15	C17	1.389215
C15	H36	1.080802
C16	C19	1.381129
C16	H37	1.082031
C17	C19	1.378066
C17	H38	1.082187
C18	H39	1.078358
C20	H40	1.078683

Solvation input


CPCM Dielectric	-0.02974991Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.49004117	Eh
Nuclear Repulsion	1787.71419653	Eh
Electronic Energy	-2962.20423769	Eh
One Electron Energy	-5160.10477784	Eh
Two Electron Energy	2197.90054015	Eh
Potential Energy	-2344.55637848	Eh
Kinetic Energy	1170.06633732	Eh
Virial Ratio	2.00378073
Dispersion correction	-0.022781301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.22349	26.39172	-0.83177
y	4.32629	-4.01025	0.31604
z	-3.56479	1.94784	-1.61695
μ [Debye]			4.69115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49004117	Eh
Final Single Point Energy	-1174.51282247
CPCM Dielectric	-0.02974991	Eh
Nuclear Repulsion	1787.71419653	Eh
Dispersion correction	-0.022781301	Eh

Report data

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