triflumizole_E_CONF312_water

Title:	triflumizole_E_CONF312_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211395
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_CONF312_water
Cl	-5.315304	1.064913	0.697326
F	-0.016203	-0.229500	-1.885120
F	-0.767284	-2.220275	-1.575873
F	-1.918336	-0.801385	-2.702464
O	2.221133	1.333748	-0.275762
N	2.417124	-1.181226	0.908831
N	0.148101	-1.144436	0.915283
N	4.555134	-1.632022	1.214091
C	1.217386	-0.472283	0.860781
C	1.334391	1.023713	0.760365
C	2.445561	2.724813	-0.398795
C	-1.108672	-0.554194	0.840685
C	3.542784	2.970498	-1.411383
C	-1.800736	-0.478360	-0.373712
C	-1.741151	-0.116419	2.001118
C	-3.094240	0.023956	-0.416055
C	2.561583	-2.541808	0.721501
C	3.771527	4.460327	-1.616065
C	3.661240	-0.693206	1.203457
C	-1.130509	-0.933824	-1.633182
C	-3.029127	0.385873	1.963246
C	-3.699116	0.449262	0.752880
C	3.878819	-2.791044	0.906128
H	1.681844	1.412469	1.729420
H	0.341219	1.454425	0.593933
H	2.732364	3.149494	0.573013
H	1.520876	3.230730	-0.708103
H	4.465954	2.496405	-1.068273
H	3.277400	2.502576	-2.362801
H	-1.218400	-0.179183	2.945957
H	-3.633318	0.087649	-1.350507
H	1.734760	-3.178309	0.461313
H	2.878044	4.950041	-2.006767
H	4.037365	4.955691	-0.680640
H	4.580691	4.640389	-2.323198
H	3.852316	0.343852	1.421534
H	-3.502189	0.723530	2.874968
H	4.385929	-3.739242	0.831571

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	1.730369
F2	C20	1.342096
F3	C20	1.337973
F4	C20	1.334757
O5	C11	1.414414
O5	C10	1.398568
N6	C9	1.394375
N6	C17	1.380994
N6	C19	1.368500
N7	C12	1.390478
N7	C9	1.264172
N8	C23	1.376799
N8	C19	1.296355
C9	C10	1.503921
C10	H24	1.100419
C10	H25	1.095264
C11	C13	1.513140
C11	H26	1.098645
C11	H27	1.098483
C12	C14	1.399808
C12	C15	1.392222
C13	C18	1.521121
C13	H28	1.093038
C13	H29	1.092967
C14	C20	1.497637
C14	C16	1.388260
C15	C21	1.382973
C15	H30	1.081632
C16	C22	1.383174
C16	H31	1.080677
C17	C23	1.353261
C17	H32	1.075392
C18	H34	1.091364
C18	H33	1.091229
C18	H35	1.089590
C19	H36	1.076827
C21	C22	1.384879
C21	H37	1.081220
C23	H38	1.077868

Solvation input


CPCM Dielectric	-0.02898279Eh
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	-1579.96844416	Eh
Nuclear Repulsion	2136.25013706	Eh
Electronic Energy	-3716.21858122	Eh
One Electron Energy	-6414.56535772	Eh
Two Electron Energy	2698.34677650	Eh
Potential Energy	-3154.89386465	Eh
Kinetic Energy	1574.92542049	Eh
Virial Ratio	2.00320207
Dispersion correction	-0.017962617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.03290	-35.88143	-0.84853
y	22.83247	-20.83338	1.99909
z	5.75676	-4.58809	1.16867
μ [Debye]			6.26859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96844416	Eh
Final Single Point Energy	-1579.98640678
CPCM Dielectric	-0.02898279	Eh
Nuclear Repulsion	2136.25013706	Eh
Dispersion correction	-0.017962617	Eh

Report data

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