triflumizole_E_CONF156_water

Title:	triflumizole_E_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432824
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_CONF156_water
Cl	-4.906426	1.759321	-0.280508
F	-0.368027	-1.756723	1.610019
F	-2.436601	-2.334437	1.647524
F	-1.174428	-2.982377	0.037170
O	2.390752	1.659596	0.052407
N	2.600301	-1.077627	-0.803414
N	0.360347	-0.784500	-1.046164
N	4.710925	-1.722685	-0.756108
C	1.420086	-0.416350	-0.463165
C	1.545599	0.666983	0.574972
C	2.887659	2.556955	1.032770
C	-0.859910	-0.156876	-0.810317
C	1.840903	3.508260	1.585998
C	-1.800471	-0.712682	0.064189
C	-1.195924	0.995807	-1.513794
C	-3.044044	-0.118429	0.228283
C	2.747300	-2.013973	-1.807683
C	2.459702	4.475771	2.583921
C	3.826720	-0.948634	-0.209737
C	-1.449774	-1.946681	0.837228
C	-2.435270	1.589566	-1.355179
C	-3.352312	1.026778	-0.483977
C	4.046302	-2.390282	-1.759402
H	1.947243	0.233999	1.501627
H	0.551453	1.053076	0.814204
H	3.681489	3.122884	0.540624
H	3.352550	1.992417	1.853503
H	1.384765	4.062396	0.761575
H	1.038217	2.950545	2.076339
H	-0.480366	1.426742	-2.200852
H	-3.773601	-0.537027	0.906816
H	1.935519	-2.312771	-2.446042
H	2.889948	3.949007	3.437462
H	3.254133	5.068451	2.127095
H	1.713511	5.169581	2.970381
H	4.016131	-0.292302	0.623010
H	-2.677166	2.485329	-1.910286
H	4.545659	-3.106721	-2.391436

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	1.730112
F2	C20	1.342932
F3	C20	1.334452
F4	C20	1.337376
O5	C10	1.404506
O5	C11	1.418901
N6	C19	1.368647
N6	C17	1.380909
N6	C9	1.394978
N7	C9	1.264306
N7	C12	1.392323
N8	C19	1.295953
N8	C23	1.376230
C9	C10	1.505687
C10	H24	1.098855
C10	H25	1.092989
C11	H27	1.099286
C11	C13	1.518796
C11	H26	1.092085
C12	C14	1.399406
C12	C15	1.391569
C13	C18	1.521460
C13	H29	1.093520
C13	H28	1.093070
C14	C16	1.387998
C14	C20	1.497775
C15	H30	1.081562
C15	C21	1.383361
C16	C22	1.383417
C16	H31	1.080687
C17	C23	1.353272
C17	H32	1.075068
C18	H34	1.091366
C18	H33	1.091386
C18	H35	1.089736
C19	H36	1.077087
C21	C22	1.384445
C21	H37	1.081226
C23	H38	1.078012

Solvation input


CPCM Dielectric	-0.02733440Eh
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	-1579.96858766	Eh
Nuclear Repulsion	2132.39231978	Eh
Electronic Energy	-3712.36090744	Eh
One Electron Energy	-6406.47752670	Eh
Two Electron Energy	2694.11661926	Eh
Potential Energy	-3154.88675886	Eh
Kinetic Energy	1574.91817119	Eh
Virial Ratio	2.00320678
Dispersion correction	-0.018173380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.29996	-32.85002	-0.55005
y	27.80680	-25.85163	1.95517
z	5.21476	-4.56391	0.65085
μ [Debye]			5.42116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96858766	Eh
Final Single Point Energy	-1579.98676104
CPCM Dielectric	-0.0273344	Eh
Nuclear Repulsion	2132.39231978	Eh
Dispersion correction	-0.018173380	Eh

Report data

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