triflumizole_E_CONF210_water

Title:	triflumizole_E_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211434
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF210_water
Cl	-4.888018	1.758642	-0.211554
F	-2.360359	-2.234522	1.847269
F	-1.156624	-2.976304	0.232810
F	-0.294809	-1.664854	1.702863
O	2.372086	1.656802	-0.100564
N	2.592385	-1.123602	-0.820265
N	0.343231	-0.841073	-1.024838
N	3.912238	-2.580181	-1.824387
C	1.417249	-0.449500	-0.484050
C	1.565167	0.678309	0.501785
C	2.883138	2.616100	0.810876
C	-0.869133	-0.200840	-0.781518
C	1.848215	3.615111	1.297787
C	-1.780146	-0.706517	0.152528
C	-1.224521	0.918087	-1.528875
C	-3.015353	-0.098730	0.329059
C	3.852537	-0.954384	-0.277481
C	2.482707	4.640938	2.224685
C	2.702138	-2.121406	-1.750129
C	-1.403982	-1.896234	0.980461
C	-2.454759	1.526141	-1.356776
C	-3.343869	1.010981	-0.428598
C	4.639881	-1.857425	-0.906431
H	2.012349	0.293273	1.428655
H	0.575530	1.060917	0.765429
H	3.678668	3.138681	0.275789
H	3.347466	2.108118	1.667148
H	1.397890	4.116605	0.437530
H	1.039237	3.103166	1.826430
H	-0.531012	1.311435	-2.259617
H	-3.722073	-0.478775	1.052839
H	4.080407	-0.242183	0.494764
H	3.282485	5.189989	1.724667
H	1.747652	5.369541	2.565408
H	2.910678	4.168101	3.110306
H	1.861562	-2.456912	-2.333629
H	-2.710922	2.396024	-1.945405
H	5.692150	-2.030594	-0.750441

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.729307
F2	C20	1.334336
F3	C20	1.336682
F4	C20	1.343751
O5	C11	1.418503
O5	C10	1.404062
N6	C9	1.395851
N6	C17	1.382473
N6	C19	1.368322
N7	C12	1.392454
N7	C9	1.264633
N8	C23	1.376402
N8	C19	1.296276
C9	C10	1.505225
C10	H24	1.098778
C10	H25	1.093288
C11	C13	1.518608
C11	H27	1.098566
C11	H26	1.091914
C12	C14	1.399320
C12	C15	1.391704
C13	C18	1.521197
C13	H29	1.093616
C13	H28	1.092854
C14	C20	1.497464
C14	C16	1.387914
C15	C21	1.383052
C15	H30	1.081509
C16	C22	1.383266
C16	H31	1.080622
C17	C23	1.353134
C17	H32	1.074950
C18	H33	1.091384
C18	H35	1.091356
C18	H34	1.089615
C19	H36	1.076849
C21	C22	1.384710
C21	H37	1.081111
C23	H38	1.077771

Solvation input


CPCM Dielectric	-0.02773349Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96761322	Eh
Nuclear Repulsion	2133.81375236	Eh
Electronic Energy	-3713.78136557	Eh
One Electron Energy	-6409.31711036	Eh
Two Electron Energy	2695.53574479	Eh
Potential Energy	-3154.89049954	Eh
Kinetic Energy	1574.92288632	Eh
Virial Ratio	2.00320316
Dispersion correction	-0.018231730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.28277	-33.19374	0.08904
y	29.31094	-26.68811	2.62283
z	4.17817	-2.79701	1.38117
μ [Debye]			7.53795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96761322	Eh
Final Single Point Energy	-1579.98584495
CPCM Dielectric	-0.02773349	Eh
Nuclear Repulsion	2133.81375236	Eh
Dispersion correction	-0.018231730	Eh

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