flusilazole_CONF55_gas

Title:	flusilazole_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209141
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF55_gas
Si	0.267432	0.405652	1.404535
F	5.288433	-0.828658	-1.602952
F	-4.213246	-3.090823	-0.466154
N	-0.921223	2.421155	-0.142409
N	-0.122730	2.532843	-1.204445
N	-2.270462	2.596909	-1.838430
C	-0.374489	2.193437	1.173902
C	1.812138	0.073135	0.404975
C	-1.106806	-0.731330	0.839991
C	0.610916	0.187010	3.240576
C	2.202815	-1.251794	0.195235
C	-1.931038	-1.403597	1.743166
C	2.635177	1.081180	-0.097405
C	-1.370461	-0.887388	-0.524290
C	3.371070	-1.568939	-0.479114
C	-2.979772	-2.203824	1.314855
C	3.809471	0.787603	-0.773141
C	-2.416521	-1.675750	-0.974810
C	-2.199822	2.451792	-0.537430
C	4.158944	-0.536585	-0.950777
C	-3.205095	-2.323595	-0.042637
C	-0.974822	2.641899	-2.198809
H	-1.173874	2.359145	1.899527
H	0.386796	2.949504	1.375547
H	-0.262075	0.395918	3.861236
H	0.940207	-0.829136	3.461728
H	1.409179	0.857026	3.563338
H	1.580645	-2.064506	0.553265
H	-1.758132	-1.314331	2.809155
H	2.354642	2.120211	0.009520
H	-0.746467	-0.390470	-1.258567
H	3.664887	-2.597302	-0.641349
H	-3.611632	-2.727315	2.019849
H	4.439956	1.574024	-1.165737
H	-2.619177	-1.785978	-2.031556
H	-3.030588	2.363330	0.145417
H	-0.644339	2.762803	-3.218483

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	1.913486
Si1	C10	1.880647
Si1	C9	1.870820
Si1	C8	1.869707
F2	C20	1.336557
F3	C21	1.335805
N4	C7	1.443415
N4	C19	1.338580
N4	N5	1.333411
N5	C22	1.314045
N6	C22	1.345578
N6	C19	1.310973
C7	H23	1.092249
C7	H24	1.091720
C8	C11	1.397160
C8	C13	1.394967
C9	C14	1.398260
C9	C12	1.395359
C10	H25	1.091318
C10	H27	1.091018
C10	H26	1.090822
C11	C15	1.385694
C11	H28	1.084335
C12	C16	1.386959
C12	H29	1.083604
C13	C17	1.386280
C13	H30	1.081535
C14	C18	1.385180
C14	H31	1.084186
C15	C20	1.381653
C15	H32	1.081748
C16	C21	1.381268
C16	H33	1.081807
C17	C20	1.381000
C17	H34	1.081712
C18	C21	1.382208
C18	H35	1.081634
C19	H36	1.079017
C22	H37	1.078690

Total SCF energy

	Value	Units
Total Energy	-1272.27928989	Eh
Nuclear Repulsion	1888.65006582	Eh
Electronic Energy	-3160.92935571	Eh
One Electron Energy	-5495.39821898	Eh
Two Electron Energy	2334.46886327	Eh
Potential Energy	-2539.96179342	Eh
Kinetic Energy	1267.68250353	Eh
Virial Ratio	2.00362613
Dispersion correction	-0.019111384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42641	0.52622	0.09981
y	6.77293	-6.70008	0.07285
z	12.69049	-11.13615	1.55434
μ [Debye]			3.96329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27928989	Eh
Final Single Point Energy	-1272.29840128
Nuclear Repulsion	1888.65006582	Eh
Dispersion correction	-0.019111384	Eh

Report data

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