triflumizole_E_CONF209_gas

Title:	triflumizole_E_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432974
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_CONF209_gas
Cl	-4.213752	2.435244	0.706426
F	-0.142448	-1.193884	-2.041276
F	-1.242798	-2.531752	-0.766154
F	-2.278121	-1.327606	-2.211284
O	1.651102	1.833702	0.178001
N	2.798588	-1.609544	0.708462
N	0.666570	-0.864067	0.655143
N	4.700842	-2.714850	0.925148
C	1.884683	-0.553826	0.620994
C	2.530366	0.820290	0.495814
C	1.371666	1.966125	-1.203467
C	-0.436320	-0.032444	0.654613
C	0.357235	3.072351	-1.395486
C	-1.433914	-0.235130	-0.307846
C	-0.662967	0.908160	1.658184
C	-2.588261	0.536107	-0.296754
C	2.475117	-2.950899	0.735812
C	0.836308	4.430206	-0.902122
C	4.165855	-1.543311	0.829139
C	-1.272276	-1.322837	-1.331096
C	-1.820545	1.658998	1.684351
C	-2.773993	1.482756	0.693993
C	3.656595	-3.602481	0.864559
H	3.347017	0.749927	-0.237396
H	2.994364	1.064552	1.458532
H	0.985705	1.029156	-1.619443
H	2.299858	2.202368	-1.745105
H	0.130889	3.122393	-2.463494
H	-0.576223	2.795091	-0.899266
H	0.077096	1.045659	2.434281
H	-3.352644	0.396727	-1.047308
H	1.457465	-3.285538	0.646713
H	0.092435	5.201001	-1.101455
H	1.024636	4.422722	0.170246
H	1.760548	4.729067	-1.400303
H	4.711879	-0.613450	0.850756
H	-1.977931	2.386400	2.468570
H	3.820800	-4.666683	0.912080

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	1.726353
F2	C20	1.340707
F3	C20	1.334730
F4	C20	1.336592
O5	C10	1.378809
O5	C11	1.415653
N6	C19	1.374179
N6	C17	1.380078
N6	C9	1.399076
N7	C12	1.381291
N7	C9	1.257464
N8	C19	1.291485
N8	C23	1.371864
C9	C10	1.523408
C10	H24	1.099758
C10	H25	1.096259
C11	H26	1.095405
C11	H27	1.100329
C11	C13	1.513168
C12	C15	1.394008
C12	C14	1.400929
C13	C18	1.522067
C13	H28	1.092876
C13	H29	1.092910
C14	C16	1.388325
C14	C20	1.502090
C15	C21	1.380011
C15	H30	1.081169
C16	H31	1.080296
C16	C22	1.382831
C17	H32	1.074959
C17	C23	1.355369
C18	H34	1.088805
C18	H35	1.091660
C18	H33	1.089590
C19	H36	1.078541
C21	C22	1.385977
C21	H37	1.081149
C23	H38	1.077844

Total SCF energy

	Value	Units
Total Energy	-1579.95358981	Eh
Nuclear Repulsion	2198.12234950	Eh
Electronic Energy	-3778.07593931	Eh
One Electron Energy	-6538.08585126	Eh
Two Electron Energy	2760.00991194	Eh
Potential Energy	-3154.90318576	Eh
Kinetic Energy	1574.94959595	Eh
Virial Ratio	2.00317724
Dispersion correction	-0.021007776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.46446	-24.25223	0.21223
y	20.04342	-18.80693	1.23649
z	2.33814	-2.17971	0.15843
μ [Debye]			3.21419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95358981	Eh
Final Single Point Energy	-1579.97459759
Nuclear Repulsion	2198.1223495	Eh
Dispersion correction	-0.021007776	Eh

Report data

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