triflumizole_E_CONF164_water

Title:	triflumizole_E_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211462
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF164_water
Cl	-4.648083	1.790285	0.885193
F	-2.312549	-1.983525	-1.715199
F	-0.258870	-1.369416	-1.821777
F	-0.882783	-2.779017	-0.325100
O	0.832367	1.441761	-0.923723
N	2.835798	-1.282175	0.483310
N	0.683782	-0.730552	0.941250
N	4.096611	-2.854718	1.381672
C	1.711616	-0.479127	0.255748
C	1.913001	0.575024	-0.812026
C	0.980156	2.658360	-0.202199
C	-0.544623	-0.094170	0.855583
C	1.798862	3.690539	-0.956766
C	-1.541942	-0.540571	-0.021944
C	-0.866808	0.903220	1.774080
C	-2.801305	0.044480	-0.013200
C	4.042986	-1.254747	-0.189643
C	1.174501	4.107975	-2.279742
C	2.937063	-2.275510	1.418579
C	-1.252966	-1.663306	-0.967427
C	-2.117428	1.490039	1.782720
C	-3.077865	1.061600	0.881232
C	4.794869	-2.227335	0.377212
H	2.067785	0.066707	-1.768780
H	2.846459	1.105435	-0.592407
H	1.422852	2.472239	0.783546
H	-0.030657	3.035669	-0.033147
H	1.900816	4.560507	-0.302722
H	2.815834	3.319649	-1.120936
H	-0.120403	1.228361	2.486002
H	-3.570144	-0.287289	-0.696696
H	4.261392	-0.577087	-0.996145
H	0.169658	4.510390	-2.132536
H	1.769333	4.881720	-2.765370
H	1.097990	3.271505	-2.975358
H	2.133113	-2.515646	2.093320
H	-2.338104	2.274432	2.493774
H	5.801993	-2.511564	0.119423

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	1.731064
F2	C20	1.335822
F3	C20	1.343321
F4	C20	1.339564
O5	C11	1.422164
O5	C10	1.389777
N6	C9	1.400163
N6	C17	1.382361
N6	C19	1.368100
N7	C12	1.386110
N7	C9	1.260782
N8	C23	1.374814
N8	C19	1.296686
C9	C10	1.513913
C10	H25	1.095861
C10	H24	1.094405
C11	C13	1.518237
C11	H26	1.096501
C11	H27	1.092101
C12	C14	1.401418
C12	C15	1.393638
C13	C18	1.521297
C13	H29	1.094871
C13	H28	1.093166
C14	C20	1.495988
C14	C16	1.388653
C15	C21	1.381478
C15	H30	1.081513
C16	C22	1.382399
C16	H31	1.080903
C17	C23	1.353728
C17	H32	1.075811
C18	H33	1.092390
C18	H35	1.090604
C18	H34	1.090111
C19	H36	1.076697
C21	C22	1.385164
C21	H37	1.081466
C23	H38	1.077748

Solvation input


CPCM Dielectric	-0.03048528Eh
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	-1579.96502555	Eh
Nuclear Repulsion	2185.46227402	Eh
Electronic Energy	-3765.42729957	Eh
One Electron Energy	-6513.08832799	Eh
Two Electron Energy	2747.66102842	Eh
Potential Energy	-3154.87547232	Eh
Kinetic Energy	1574.91044677	Eh
Virial Ratio	2.00320944
Dispersion correction	-0.019870886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.59039	-27.42974	1.16065
y	26.60382	-23.86155	2.74227
z	-2.67980	2.36073	-0.31907
μ [Debye]			7.61222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96502555	Eh
Final Single Point Energy	-1579.98489644
CPCM Dielectric	-0.03048528	Eh
Nuclear Repulsion	2185.46227402	Eh
Dispersion correction	-0.019870886	Eh

Report data

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