triflumizole_E_CONF130_water

Title:	triflumizole_E_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211481
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_CONF130_water
Cl	-5.313138	1.002159	0.745910
F	-0.084236	-0.366882	-1.968998
F	-0.766072	-2.328976	-1.410661
F	-2.007037	-1.064222	-2.619949
O	2.371753	1.944550	0.553571
N	2.521937	-0.837244	1.039228
N	0.264084	-0.902311	0.862422
N	3.977691	-2.454092	0.671090
C	1.288320	-0.179291	1.032316
C	1.319051	1.320800	1.226340
C	2.242988	1.926798	-0.858100
C	-1.023748	-0.384631	0.821789
C	3.392226	2.701772	-1.462556
C	-1.785519	-0.489583	-0.348489
C	-1.620255	0.144940	1.963371
C	-3.102194	-0.053736	-0.371340
C	3.723075	-0.412664	1.572683
C	3.302493	2.733622	-2.979760
C	2.747582	-2.077664	0.510342
C	-1.163701	-1.063783	-1.584586
C	-2.935542	0.573095	1.948006
C	-3.667603	0.471637	0.777630
C	4.593540	-1.424973	1.344771
H	1.433873	1.533230	2.293032
H	0.348816	1.731876	0.923918
H	1.282632	2.370962	-1.151980
H	2.255451	0.896665	-1.239048
H	3.389457	3.721518	-1.070276
H	4.335781	2.243324	-1.156436
H	-1.050855	0.208387	2.881256
H	-3.693497	-0.121026	-1.273300
H	3.852254	0.526196	2.078341
H	3.321734	1.728659	-3.404180
H	2.384023	3.217453	-3.315480
H	4.138697	3.285654	-3.407717
H	1.973189	-2.630956	0.005866
H	-3.378244	0.981506	2.845831
H	5.632697	-1.471841	1.626762

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	1.729233
F2	C20	1.341152
F3	C20	1.337562
F4	C20	1.335362
O5	C11	1.417643
O5	C10	1.396375
N6	C9	1.398128
N6	C17	1.381150
N6	C19	1.367215
N7	C12	1.388580
N7	C9	1.265180
N8	C23	1.375573
N8	C19	1.296420
C9	C10	1.512899
C10	H25	1.096266
C10	H24	1.093683
C11	C13	1.512184
C11	H27	1.098385
C11	H26	1.098149
C12	C14	1.400307
C12	C15	1.392651
C13	C18	1.520189
C13	H29	1.092785
C13	H28	1.092599
C14	C20	1.498098
C14	C16	1.387126
C15	C21	1.383305
C15	H30	1.082014
C16	C22	1.384137
C16	H31	1.080601
C17	C23	1.354409
C17	H32	1.074167
C18	H33	1.091079
C18	H34	1.091049
C18	H35	1.089552
C19	H36	1.077178
C21	C22	1.384192
C21	H37	1.081145
C23	H38	1.077758

Solvation input


CPCM Dielectric	-0.02800495Eh
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	-1579.96843292	Eh
Nuclear Repulsion	2155.59403944	Eh
Electronic Energy	-3735.56247236	Eh
One Electron Energy	-6452.85632690	Eh
Two Electron Energy	2717.29385454	Eh
Potential Energy	-3154.90102850	Eh
Kinetic Energy	1574.93259558	Eh
Virial Ratio	2.00319749
Dispersion correction	-0.019216404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.33216	-34.97308	-0.64092
y	19.23050	-16.91604	2.31446
z	1.50784	-0.33452	1.17331
μ [Debye]			6.79387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96843292	Eh
Final Single Point Energy	-1579.98764933
CPCM Dielectric	-0.02800495	Eh
Nuclear Repulsion	2155.59403944	Eh
Dispersion correction	-0.019216404	Eh

Report data

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