triflumizole_E_CONF42_gas

Title:	triflumizole_E_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432946
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_CONF42_gas
Cl	-4.960719	1.616693	-0.529216
F	-0.881056	-2.673240	0.470615
F	-0.061818	-1.152008	1.753580
F	-2.090716	-1.803664	2.016962
O	2.664737	1.876683	0.270496
N	2.747671	-0.644874	-1.123300
N	0.488437	-0.580469	-0.998425
N	4.867306	-1.120865	-1.525368
C	1.569260	0.073630	-0.949936
C	1.714494	1.565778	-0.697608
C	2.381519	1.413341	1.578671
C	-0.768384	-0.019119	-0.872650
C	1.198182	2.096213	2.246639
C	-1.632727	-0.471814	0.134294
C	-1.249875	0.917522	-1.786534
C	-2.915845	0.041679	0.239685
C	2.835138	-2.022155	-1.204053
C	1.058335	1.647139	3.695131
C	4.022432	-0.165275	-1.328374
C	-1.165783	-1.529326	1.092794
C	-2.534163	1.421275	-1.690277
C	-3.360796	0.988020	-0.668546
C	4.141423	-2.284127	-1.444221
H	0.725377	1.970009	-0.461352
H	2.036463	2.053394	-1.623034
H	3.289232	1.613066	2.150579
H	2.238645	0.324704	1.588909
H	1.335461	3.179313	2.200765
H	0.267812	1.873079	1.717130
H	-0.612395	1.235737	-2.601520
H	-3.581083	-0.293007	1.022307
H	1.972092	-2.650189	-1.076502
H	1.953864	1.878043	4.273806
H	0.218760	2.143618	4.179467
H	0.886764	0.572872	3.764700
H	4.263621	0.884159	-1.311321
H	-2.888576	2.146858	-2.409224
H	4.610681	-3.247271	-1.563092

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	1.724644
F2	C20	1.332935
F3	C20	1.340800
F4	C20	1.335982
O5	C11	1.416411
O5	C10	1.391707
N6	C17	1.382416
N6	C9	1.391027
N6	C19	1.377348
N7	C12	1.382220
N7	C9	1.264269
N8	C19	1.290647
N8	C23	1.373561
C9	C10	1.520285
C10	H25	1.094462
C10	H24	1.094336
C11	H26	1.091289
C11	C13	1.520783
C11	H27	1.098020
C12	C14	1.402126
C12	C15	1.394387
C13	C18	1.522942
C13	H28	1.092728
C13	H29	1.093507
C14	C16	1.386064
C14	C20	1.501696
C15	H30	1.082517
C15	C21	1.382906
C16	H31	1.080303
C16	C22	1.385073
C17	H32	1.074962
C17	C23	1.353769
C18	H33	1.090942
C18	H35	1.090104
C18	H34	1.089017
C19	H36	1.076928
C21	C22	1.383823
C21	H37	1.081186
C23	H38	1.077952

Total SCF energy

	Value	Units
Total Energy	-1579.95548330	Eh
Nuclear Repulsion	2186.45010627	Eh
Electronic Energy	-3766.40558957	Eh
One Electron Energy	-6514.46294358	Eh
Two Electron Energy	2748.05735402	Eh
Potential Energy	-3154.90418477	Eh
Kinetic Energy	1574.94870147	Eh
Virial Ratio	2.00317901
Dispersion correction	-0.020517101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.14795	-25.92798	-0.78003
y	15.74136	-14.65899	1.08236
z	5.85979	-5.90482	-0.04503
μ [Debye]			3.39308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9554833	Eh
Final Single Point Energy	-1579.9760004
Nuclear Repulsion	2186.45010627	Eh
Dispersion correction	-0.020517101	Eh

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