triflumizole_E_CONF212_water

Title:	triflumizole_E_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211432
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_CONF212_water
Cl	-4.889902	1.685316	0.536121
F	-1.112483	-2.967413	-0.260330
F	-2.427820	-2.208568	-1.776131
F	-0.367551	-1.603244	-1.746381
O	2.403482	1.654870	-0.030103
N	2.648685	-1.129335	0.646714
N	0.414921	-0.853697	0.976370
N	4.012940	-2.613391	1.546182
C	1.457149	-0.450848	0.384668
C	1.551266	0.691078	-0.591154
C	2.785175	2.675555	-0.938823
C	-0.813870	-0.219617	0.813440
C	1.696165	3.701861	-1.197469
C	-1.769651	-0.713090	-0.081861
C	-1.142081	0.871808	1.612049
C	-3.022691	-0.122749	-0.168081
C	3.880870	-0.947207	0.047185
C	2.195671	4.796974	-2.127891
C	2.801347	-2.152994	1.542141
C	-1.424915	-1.873952	-0.962503
C	-2.390081	1.462831	1.529826
C	-3.323820	0.958419	0.640755
C	4.695662	-1.867999	0.611830
H	0.549639	1.083519	-0.785706
H	1.936387	0.314802	-1.548804
H	3.115702	2.229521	-1.886659
H	3.654054	3.162709	-0.491531
H	0.816515	3.225626	-1.639303
H	1.377899	4.136514	-0.246595
H	-0.414099	1.255015	2.314175
H	-3.764797	-0.494206	-0.860438
H	4.074041	-0.211503	-0.712518
H	2.491787	4.392949	-3.097413
H	1.422429	5.543620	-2.306926
H	3.060469	5.313419	-1.707768
H	1.989541	-2.505499	2.155397
H	-2.626145	2.310204	2.158523
H	5.738771	-2.036818	0.399831

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	1.729723
F2	C20	1.336532
F3	C20	1.334083
F4	C20	1.343788
O5	C11	1.418894
O5	C10	1.403547
N6	C9	1.395984
N6	C17	1.382348
N6	C19	1.368566
N7	C12	1.392311
N7	C9	1.264372
N8	C23	1.376493
N8	C19	1.296125
C9	C10	1.505019
C10	H25	1.098633
C10	H24	1.093214
C11	C13	1.518600
C11	H26	1.098448
C11	H27	1.091943
C12	C14	1.399499
C12	C15	1.391656
C13	C18	1.521336
C13	H28	1.093527
C13	H29	1.092876
C14	C20	1.497322
C14	C16	1.387820
C15	C21	1.383319
C15	H30	1.081567
C16	C22	1.383408
C16	H31	1.080768
C17	C23	1.352985
C17	H32	1.075046
C18	H35	1.091373
C18	H33	1.091281
C18	H34	1.089696
C19	H36	1.076741
C21	C22	1.384466
C21	H37	1.081216
C23	H38	1.077738

Solvation input


CPCM Dielectric	-0.02765534Eh
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	-1579.96750011	Eh
Nuclear Repulsion	2134.07194114	Eh
Electronic Energy	-3714.03944124	Eh
One Electron Energy	-6409.83633325	Eh
Two Electron Energy	2695.79689200	Eh
Potential Energy	-3154.89075329	Eh
Kinetic Energy	1574.92325318	Eh
Virial Ratio	2.00320285
Dispersion correction	-0.018216673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.23920	-32.27392	-0.03471
y	29.94390	-27.27339	2.67051
z	-4.83070	3.52139	-1.30931
μ [Debye]			7.56036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96750011	Eh
Final Single Point Energy	-1579.98571678
CPCM Dielectric	-0.02765534	Eh
Nuclear Repulsion	2134.07194114	Eh
Dispersion correction	-0.018216673	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License