triflumizole_E_CONF98_octanol

Title:	triflumizole_E_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432838
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF98_octanol
Cl	-5.003827	1.648465	0.341868
F	-1.076894	-2.959595	0.609044
F	-2.680155	-2.808322	-0.809811
F	-0.696010	-2.205625	-1.368837
O	2.266405	1.327202	-1.561539
N	2.643157	-0.882698	0.300352
N	0.453495	-0.542998	0.788449
N	4.162522	-1.940453	1.499695
C	1.393608	-0.355061	-0.032646
C	1.289515	0.350819	-1.370374
C	2.104154	2.482466	-0.759098
C	-0.822054	-0.019523	0.619384
C	3.181858	3.480642	-1.122761
C	-1.866551	-0.798883	0.108032
C	-1.103097	1.273449	1.054788
C	-3.151996	-0.281589	0.021961
C	3.785557	-0.947527	-0.476595
C	3.063335	4.755154	-0.301910
C	2.944220	-1.503304	1.484334
C	-1.584249	-2.192987	-0.360849
C	-2.381673	1.792672	0.968549
C	-3.400020	1.009943	0.450675
C	4.699292	-1.599133	0.281362
H	0.280113	0.763847	-1.472865
H	1.410310	-0.392073	-2.163704
H	2.177937	2.232012	0.308822
H	1.109139	2.918643	-0.922431
H	4.163155	3.026487	-0.961926
H	3.110639	3.717813	-2.187546
H	-0.308896	1.876949	1.474252
H	-3.961958	-0.875090	-0.378014
H	3.856859	-0.539731	-1.467807
H	2.106669	5.253852	-0.468589
H	3.150171	4.555198	0.767691
H	3.849732	5.462372	-0.566225
H	2.222047	-1.594131	2.278731
H	-2.575678	2.801613	1.306027
H	5.716341	-1.843567	0.018506

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	1.729666
F2	C20	1.336334
F3	C20	1.334621
F4	C20	1.343565
O5	C11	1.415935
O5	C10	1.394339
N6	C19	1.370257
N6	C17	1.383086
N6	C9	1.396661
N7	C12	1.389113
N7	C9	1.262272
N8	C23	1.374393
N8	C19	1.294448
C9	C10	1.516119
C10	H25	1.093550
C10	H24	1.095440
C11	H26	1.099374
C11	C13	1.513292
C11	H27	1.098628
C12	C15	1.392960
C12	C14	1.399949
C13	H28	1.093192
C13	H29	1.093201
C13	C18	1.520600
C14	C16	1.388298
C14	C20	1.497688
C15	H30	1.082089
C15	C21	1.382674
C16	H31	1.080862
C16	C22	1.383245
C17	C23	1.354253
C17	H32	1.074189
C18	H35	1.090156
C18	H34	1.091590
C18	H33	1.091646
C19	H36	1.077427
C21	C22	1.384879
C21	H37	1.081430
C23	H38	1.078531

Solvation input


CPCM Dielectric	-0.02252626Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97879695	Eh
Nuclear Repulsion	2139.44550877	Eh
Electronic Energy	-3719.42430572	Eh
One Electron Energy	-6420.29720144	Eh
Two Electron Energy	2700.87289572	Eh
Potential Energy	-3154.90216328	Eh
Kinetic Energy	1574.92336633	Eh
Virial Ratio	2.00320995
Dispersion correction	-0.019030208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.58513	-35.95794	-0.37281
y	30.90424	-28.61263	2.29160
z	-3.05560	2.10326	-0.95234
μ [Debye]			6.37854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97879695	Eh
Final Single Point Energy	-1579.99782715
CPCM Dielectric	-0.02252626	Eh
Nuclear Repulsion	2139.44550877	Eh
Dispersion correction	-0.019030208	Eh

Report data

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