triflumizole_E_CONF151_gas

Title:	triflumizole_E_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432991
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_CONF151_gas
Cl	-4.995542	1.695126	-0.207383
F	-0.368530	-1.724511	1.581513
F	-2.415697	-2.380184	1.604980
F	-1.124744	-2.960637	-0.010313
O	2.222753	1.780700	0.010530
N	2.557416	-0.973165	-0.902695
N	0.311039	-0.714664	-1.099010
N	4.697355	-1.514776	-0.984544
C	1.375313	-0.343624	-0.532281
C	1.488156	0.714333	0.538844
C	2.247207	2.929866	0.828045
C	-0.918825	-0.129234	-0.835584
C	3.094943	2.791628	2.083611
C	-1.832845	-0.717271	0.046348
C	-1.294352	1.027048	-1.515387
C	-3.085296	-0.150882	0.236676
C	2.669512	-1.997894	-1.821951
C	3.141060	4.099696	2.861253
C	3.829012	-0.731733	-0.438066
C	-1.439684	-1.952873	0.800923
C	-2.542213	1.591415	-1.326646
C	-3.435010	0.998626	-0.449481
C	3.987122	-2.309665	-1.850686
H	1.956969	0.270292	1.428020
H	0.480835	1.028865	0.836035
H	1.223075	3.223976	1.102422
H	2.650589	3.727080	0.200158
H	2.699219	2.004946	2.732375
H	4.107303	2.488604	1.803353
H	-0.595869	1.476210	-2.208558
H	-3.793579	-0.596755	0.919906
H	1.811954	-2.391611	-2.336509
H	2.144118	4.416430	3.171334
H	3.746337	4.000041	3.760874
H	3.571859	4.904356	2.263954
H	4.050671	0.038893	0.281448
H	-2.818333	2.489921	-1.861014
H	4.473237	-3.066488	-2.444742

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	1.725973
F2	C20	1.344932
F3	C20	1.334805
F4	C20	1.331495
O5	C11	1.410500
O5	C10	1.398530
N6	C19	1.375182
N6	C17	1.381183
N6	C9	1.389567
N7	C12	1.387331
N7	C9	1.261559
N8	C23	1.373492
N8	C19	1.290664
C9	C10	1.509740
C10	H25	1.096334
C10	H24	1.098905
C11	C13	1.521253
C11	H27	1.092021
C11	H26	1.100286
C12	C15	1.392889
C12	C14	1.399651
C13	H28	1.093783
C13	H29	1.093271
C13	C18	1.522464
C14	C16	1.387680
C14	C20	1.500224
C15	H30	1.081717
C15	C21	1.382494
C16	H31	1.080403
C16	C22	1.383647
C17	H32	1.074797
C17	C23	1.354298
C18	H35	1.090794
C18	H34	1.088857
C18	H33	1.091038
C19	H36	1.077357
C21	C22	1.384884
C21	H37	1.081251
C23	H38	1.077957

Total SCF energy

	Value	Units
Total Energy	-1579.95618361	Eh
Nuclear Repulsion	2129.72244469	Eh
Electronic Energy	-3709.67862830	Eh
One Electron Energy	-6401.08959904	Eh
Two Electron Energy	2691.41097074	Eh
Potential Energy	-3154.90620227	Eh
Kinetic Energy	1574.95001867	Eh
Virial Ratio	2.00317862
Dispersion correction	-0.018234559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.41732	-34.76837	-0.35105
y	26.70577	-25.21769	1.48808
z	6.24046	-5.78263	0.45783
μ [Debye]			4.05672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95618361	Eh
Final Single Point Energy	-1579.97441817
Nuclear Repulsion	2129.72244469	Eh
Dispersion correction	-0.018234559	Eh

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