triflumizole_E_CONF45_water

Title:	triflumizole_E_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432768
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_CONF45_water
Cl	-5.354633	1.251974	-0.360401
F	-2.204660	-2.100315	1.946221
F	-0.904613	-2.741258	0.364984
F	-0.250152	-1.235511	1.754707
O	2.291671	2.053416	0.409987
N	2.505188	-0.330648	-1.098889
N	0.247782	-0.471320	-0.986327
N	4.638952	-0.587852	-1.599387
C	1.265157	0.273801	-0.877637
C	1.291099	1.744987	-0.515487
C	2.041940	1.544706	1.710556
C	-1.049137	-0.012424	-0.808860
C	3.263578	1.765287	2.573308
C	-1.868099	-0.602084	0.162961
C	-1.599543	0.952476	-1.649660
C	-3.188870	-0.203629	0.305330
C	2.743421	-1.691333	-1.115260
C	4.490416	1.007188	2.087591
C	3.694487	0.277344	-1.395473
C	-1.308069	-1.668228	1.054775
C	-2.919827	1.344232	-1.520023
C	-3.704457	0.766495	-0.537236
C	4.056888	-1.821530	-1.414772
H	0.299629	2.034933	-0.150407
H	1.480477	2.330415	-1.419425
H	1.817848	0.470637	1.674386
H	1.164193	2.041328	2.142588
H	3.478651	2.835100	2.641866
H	3.003934	1.440653	3.583604
H	-0.990038	1.390569	-2.429229
H	-3.822714	-0.642462	1.062512
H	1.974442	-2.412035	-0.900599
H	5.318470	1.117020	2.788603
H	4.280910	-0.060293	1.989721
H	4.834597	1.364565	1.117307
H	3.806372	1.344470	-1.481657
H	-3.325485	2.095137	-2.183595
H	4.622153	-2.734600	-1.508574

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	1.729174
F2	C20	1.336133
F3	C20	1.337902
F4	C20	1.340275
O5	C11	1.418672
O5	C10	1.397417
N6	C17	1.381480
N6	C19	1.368228
N6	C9	1.397136
N7	C9	1.265729
N7	C12	1.387112
N8	C19	1.296981
N8	C23	1.376533
C9	C10	1.515326
C10	H25	1.093478
C10	H24	1.095612
C11	C13	1.511753
C11	H26	1.097793
C11	H27	1.097144
C12	C14	1.401012
C12	C15	1.393170
C13	C18	1.521764
C13	H28	1.093369
C13	H29	1.092474
C14	C16	1.386893
C14	C20	1.498542
C15	H30	1.082197
C15	C21	1.383267
C16	H31	1.080582
C16	C22	1.384517
C17	H32	1.075555
C17	C23	1.353460
C18	H35	1.089784
C18	H33	1.090484
C18	H34	1.092239
C19	H36	1.076431
C21	C22	1.383942
C21	H37	1.081085
C23	H38	1.077970

Solvation input


CPCM Dielectric	-0.02750695Eh
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	-1579.96954836	Eh
Nuclear Repulsion	2165.89014648	Eh
Electronic Energy	-3745.85969483	Eh
One Electron Energy	-6473.48835070	Eh
Two Electron Energy	2727.62865587	Eh
Potential Energy	-3154.88802025	Eh
Kinetic Energy	1574.91847190	Eh
Virial Ratio	2.00320720
Dispersion correction	-0.020298717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.55267	-37.72997	-1.17730
y	15.83143	-14.26785	1.56358
z	3.11169	-3.12448	-0.01280
μ [Debye]			4.97503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96954836	Eh
Final Single Point Energy	-1579.98984707
CPCM Dielectric	-0.02750695	Eh
Nuclear Repulsion	2165.89014648	Eh
Dispersion correction	-0.020298717	Eh

Report data

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