triflumizole_E_CONF17_gas

Title:	triflumizole_E_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432984
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_CONF17_gas
Cl	-4.401700	2.106928	-0.398854
F	0.027516	-1.350704	1.736225
F	-2.043400	-1.920251	1.769262
F	-0.741166	-2.699669	0.249236
O	1.122927	1.380595	0.735088
N	2.920599	-1.296641	-0.908717
N	0.749421	-0.672862	-1.100316
N	3.996820	-2.909756	-1.964730
C	1.853192	-0.474816	-0.534974
C	2.197373	0.540953	0.530593
C	1.120140	2.053406	1.973608
C	-0.441874	-0.000806	-0.881461
C	-0.169577	2.836619	2.101010
C	-1.368088	-0.439550	0.070501
C	-0.793473	1.056426	-1.716716
C	-2.584979	0.212865	0.213554
C	4.216370	-1.294351	-0.425532
C	-0.332698	3.926222	1.051610
C	2.861285	-2.305593	-1.836429
C	-1.035940	-1.604821	0.951628
C	-2.003303	1.705677	-1.574631
C	-2.893219	1.288700	-0.598007
C	4.850562	-2.291638	-1.089674
H	3.095815	1.094894	0.216811
H	2.474589	-0.015189	1.440083
H	1.984459	2.730004	2.047353
H	1.203638	1.328966	2.795791
H	-1.011705	2.141650	2.054194
H	-0.187294	3.277193	3.101250
H	-0.095613	1.375426	-2.478677
H	-3.299515	-0.111135	0.956418
H	4.569054	-0.611204	0.326393
H	0.482138	4.650853	1.100297
H	-0.353644	3.509557	0.046293
H	-1.265438	4.469192	1.200879
H	1.950006	-2.528566	-2.365921
H	-2.252568	2.536420	-2.220369
H	5.877935	-2.601781	-0.987494

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	1.727621
F2	C20	1.345774
F3	C20	1.335289
F4	C20	1.333768
O5	C10	1.378859
O5	C11	1.409473
N6	C9	1.398012
N6	C17	1.382930
N6	C19	1.371915
N7	C9	1.255844
N7	C12	1.385186
N8	C23	1.369915
N8	C19	1.292638
C9	C10	1.511847
C10	H25	1.101506
C10	H24	1.101139
C11	H27	1.098986
C11	H26	1.100123
C11	C13	1.514273
C12	C15	1.392484
C12	C14	1.398785
C13	C18	1.521540
C13	H29	1.093115
C13	H28	1.092865
C14	C16	1.388140
C14	C20	1.498187
C15	H30	1.081367
C15	C21	1.380364
C16	H31	1.080456
C16	C22	1.382412
C17	C23	1.355679
C17	H32	1.075392
C18	H35	1.089542
C18	H34	1.088444
C18	H33	1.091521
C19	H36	1.077269
C21	H37	1.081316
C21	C22	1.385502
C23	H38	1.078019

Total SCF energy

	Value	Units
Total Energy	-1579.95357315	Eh
Nuclear Repulsion	2217.29468393	Eh
Electronic Energy	-3797.24825707	Eh
One Electron Energy	-6576.65532724	Eh
Two Electron Energy	2779.40707017	Eh
Potential Energy	-3154.91182698	Eh
Kinetic Energy	1574.95825384	Eh
Virial Ratio	2.00317172
Dispersion correction	-0.021420796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.99520	-20.28407	0.71113
y	22.65933	-20.95478	1.70455
z	3.84934	-2.99623	0.85311
μ [Debye]			5.17117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95357315	Eh
Final Single Point Energy	-1579.97499394
Nuclear Repulsion	2217.29468393	Eh
Dispersion correction	-0.021420796	Eh

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