triflumizole_E_CONF68_water

Title:	triflumizole_E_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211350
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_CONF68_water
Cl	-4.745210	1.666023	0.730196
F	0.146940	-0.698718	-1.957764
F	-0.807790	-2.471749	-1.210450
F	-1.881967	-1.137538	-2.502907
O	0.973428	1.609461	0.270574
N	2.687115	-1.547962	0.792784
N	0.480938	-1.055391	0.946067
N	4.720344	-2.404965	0.712475
C	1.633743	-0.636074	0.659380
C	2.048990	0.732846	0.177090
C	0.835071	2.524150	-0.800731
C	-0.706352	-0.347076	0.854778
C	1.862082	3.641911	-0.775326
C	-1.502949	-0.418491	-0.293698
C	-1.205326	0.322210	1.971247
C	-2.743402	0.207259	-0.331655
C	2.576497	-2.861496	1.202890
C	1.609785	4.644405	-1.891014
C	4.009358	-1.339628	0.509485
C	-1.016647	-1.178606	-1.486226
C	-2.436876	0.943774	1.937172
C	-3.199008	0.888265	0.779838
C	3.832376	-3.362484	1.146608
H	2.421442	0.629659	-0.850896
H	2.894472	1.075247	0.784982
H	-0.170895	2.938447	-0.704863
H	0.876684	1.996275	-1.761679
H	1.823097	4.145294	0.194022
H	2.869635	3.228003	-0.877607
H	-0.610349	0.361716	2.873437
H	-3.357002	0.164440	-1.220347
H	1.637443	-3.299717	1.488599
H	0.626079	5.107441	-1.795644
H	2.350964	5.443149	-1.875797
H	1.658142	4.171106	-2.873239
H	4.396907	-0.397124	0.159152
H	-2.797930	1.470082	2.810217
H	4.154400	-4.360312	1.396367

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	1.731506
F2	C20	1.344089
F3	C20	1.338616
F4	C20	1.335704
O5	C11	1.415448
O5	C10	1.390693
N6	C9	1.399617
N6	C17	1.380505
N6	C19	1.368206
N7	C12	1.385533
N7	C9	1.259752
N8	C23	1.376155
N8	C19	1.296784
C9	C10	1.509628
C10	H24	1.098236
C10	H25	1.096180
C11	C13	1.518152
C11	H27	1.097180
C11	H26	1.092154
C12	C14	1.399523
C12	C15	1.394067
C13	C18	1.520989
C13	H29	1.094049
C13	H28	1.092955
C14	C20	1.495456
C14	C16	1.389866
C15	C21	1.379934
C15	H30	1.081437
C16	C22	1.380856
C16	H31	1.080792
C17	C23	1.353288
C17	H32	1.074937
C18	H33	1.091410
C18	H35	1.091383
C18	H34	1.089757
C19	H36	1.077609
C21	C22	1.386848
C21	H37	1.081466
C23	H38	1.077840

Solvation input


CPCM Dielectric	-0.02804928Eh
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	-1579.96491099	Eh
Nuclear Repulsion	2176.18942948	Eh
Electronic Energy	-3756.15434047	Eh
One Electron Energy	-6494.45962818	Eh
Two Electron Energy	2738.30528770	Eh
Potential Energy	-3154.89174541	Eh
Kinetic Energy	1574.92683442	Eh
Virial Ratio	2.00319893
Dispersion correction	-0.019311187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.52011	-26.13498	0.38513
y	22.99903	-21.12324	1.87579
z	2.22125	-2.03936	0.18188
μ [Debye]			4.88924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96491099	Eh
Final Single Point Energy	-1579.98422218
CPCM Dielectric	-0.02804928	Eh
Nuclear Repulsion	2176.18942948	Eh
Dispersion correction	-0.019311187	Eh

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