triflumizole_E_CONF15_octanol

Title:	triflumizole_E_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432917
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_CONF15_octanol
Cl	-4.468356	2.034783	-0.427897
F	-0.761072	-2.735848	0.170018
F	0.014312	-1.399153	1.664536
F	-2.051324	-1.982750	1.711805
O	1.096711	1.439964	0.685368
N	2.916896	-1.228489	-0.962812
N	0.730669	-0.660098	-1.112366
N	4.951698	-2.071279	-1.076514
C	1.844875	-0.408805	-0.588114
C	2.205482	0.659139	0.412694
C	1.382005	2.533840	1.533949
C	-0.465845	0.004334	-0.897496
C	0.103138	3.296810	1.801682
C	-1.401767	-0.473820	0.025292
C	-0.815646	1.083782	-1.705578
C	-2.633204	0.152883	0.167372
C	2.850368	-2.298384	-1.830978
C	-0.929342	2.500342	2.584125
C	4.217031	-1.147528	-0.542479
C	-1.053935	-1.644625	0.888751
C	-2.038332	1.709352	-1.566703
C	-2.939365	1.244938	-0.621253
C	4.109192	-2.796586	-1.884050
H	3.029035	1.255312	-0.007447
H	2.601331	0.172718	1.316435
H	2.124524	3.191902	1.062115
H	1.820618	2.181659	2.478506
H	0.372502	4.200262	2.354879
H	-0.319484	3.632488	0.850756
H	-0.111165	1.441957	-2.444298
H	-3.352422	-0.198456	0.893765
H	1.934845	-2.592885	-2.312260
H	-1.185014	1.570139	2.078406
H	-0.563184	2.249047	3.581948
H	-1.852591	3.068341	2.706340
H	4.565668	-0.396971	0.148936
H	-2.282789	2.557100	-2.192567
H	4.461308	-3.639484	-2.457490

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	1.731778
F2	C20	1.339072
F3	C20	1.342852
F4	C20	1.336612
O5	C10	1.383261
O5	C11	1.413523
N6	C19	1.368790
N6	C9	1.400539
N6	C17	1.379425
N7	C9	1.256759
N7	C12	1.385383
N8	C19	1.295471
N8	C23	1.374045
C9	C10	1.507368
C10	H25	1.100023
C10	H24	1.100082
C11	C13	1.513045
C11	H27	1.099364
C11	H26	1.098639
C12	C15	1.393042
C12	C14	1.398613
C13	H28	1.093073
C13	H29	1.093412
C13	C18	1.520721
C14	C16	1.389021
C14	C20	1.495772
C15	C21	1.380429
C15	H30	1.081799
C16	C22	1.381394
C16	H31	1.080907
C17	C23	1.354865
C17	H32	1.075428
C18	H34	1.092187
C18	H35	1.090847
C18	H33	1.089219
C19	H36	1.078396
C21	C22	1.386152
C21	H37	1.081731
C23	H38	1.078562

Solvation input


CPCM Dielectric	-0.02380531Eh
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	-1579.97696800	Eh
Nuclear Repulsion	2211.54836264	Eh
Electronic Energy	-3791.52533063	Eh
One Electron Energy	-6565.35502271	Eh
Two Electron Energy	2773.82969208	Eh
Potential Energy	-3154.91226356	Eh
Kinetic Energy	1574.93529556	Eh
Virial Ratio	2.00320119
Dispersion correction	-0.020986376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.46092	-18.96533	0.49559
y	20.60794	-18.52566	2.08229
z	4.82821	-4.58791	0.24030
μ [Debye]			5.47478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.976968	Eh
Final Single Point Energy	-1579.99795437
CPCM Dielectric	-0.02380531	Eh
Nuclear Repulsion	2211.54836264	Eh
Dispersion correction	-0.020986376	Eh

Report data

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