triflumizole_E_CONF360_octanol

Title:	triflumizole_E_CONF360_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211549
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_CONF360_octanol
Cl	-5.294296	1.166444	-0.443787
F	-1.809467	-1.337183	2.410741
F	-0.605731	-2.400305	0.985914
F	0.058998	-0.504681	1.754731
O	2.201440	1.356440	0.567048
N	2.491047	-0.754717	-1.280718
N	0.223940	-0.767951	-1.206279
N	3.862431	-2.408700	-1.774952
C	1.281456	-0.105134	-1.025472
C	1.380477	1.323583	-0.560254
C	2.381216	2.658407	1.086257
C	-1.047326	-0.253755	-0.984621
C	3.252447	2.582328	2.320759
C	-1.722852	-0.473600	0.222157
C	-1.713213	0.406793	-2.014143
C	-3.028581	-0.031494	0.385941
C	3.756669	-0.206604	-1.360124
C	2.653317	1.746882	3.442374
C	2.628485	-2.091572	-1.543462
C	-1.023216	-1.180627	1.342593
C	-3.013713	0.848463	-1.854013
C	-3.664657	0.625010	-0.652335
C	4.576823	-1.239265	-1.669443
H	0.375208	1.704951	-0.347370
H	1.775939	1.937584	-1.383684
H	1.408741	3.105398	1.336583
H	2.847402	3.307661	0.332585
H	4.238255	2.196047	2.046584
H	3.411880	3.606972	2.665953
H	-1.206059	0.565115	-2.956660
H	-3.555434	-0.192835	1.315873
H	3.964828	0.836630	-1.205804
H	2.535124	0.702527	3.154390
H	3.291130	1.771635	4.326856
H	1.671157	2.122643	3.736836
H	1.784821	-2.762020	-1.539986
H	-3.511063	1.360731	-2.666316
H	5.644400	-1.208522	-1.819864

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	1.729846
F2	C20	1.335530
F3	C20	1.337583
F4	C20	1.340876
O5	C11	1.413158
O5	C10	1.394944
N6	C9	1.396502
N6	C17	1.381496
N6	C19	1.369345
N7	C12	1.389117
N7	C9	1.261094
N8	C23	1.374433
N8	C19	1.294906
C9	C10	1.505810
C10	H25	1.100647
C10	H24	1.096051
C11	C13	1.512887
C11	H26	1.099169
C11	H27	1.098582
C12	C14	1.400350
C12	C15	1.392711
C13	C18	1.521495
C13	H28	1.093710
C13	H29	1.092920
C14	C20	1.498250
C14	C16	1.388240
C15	C21	1.382756
C15	H30	1.081947
C16	C22	1.383332
C16	H31	1.080916
C17	C23	1.354518
C17	H32	1.074933
C18	H35	1.092036
C18	H34	1.090746
C18	H33	1.089762
C19	H36	1.077628
C21	C22	1.384807
C21	H37	1.081486
C23	H38	1.078560

Solvation input


CPCM Dielectric	-0.02453288Eh
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	-1579.97810920	Eh
Nuclear Repulsion	2160.52195182	Eh
Electronic Energy	-3740.50006102	Eh
One Electron Energy	-6463.18404549	Eh
Two Electron Energy	2722.68398446	Eh
Potential Energy	-3154.90610062	Eh
Kinetic Energy	1574.92799142	Eh
Virial Ratio	2.00320657
Dispersion correction	-0.018628945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.50277	-32.75774	-0.25497
y	20.18303	-17.08938	3.09364
z	2.25092	-2.81037	-0.55945
μ [Debye]			8.01719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9781092	Eh
Final Single Point Energy	-1579.99673815
CPCM Dielectric	-0.02453288	Eh
Nuclear Repulsion	2160.52195182	Eh
Dispersion correction	-0.018628945	Eh

Report data

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