triflumizole_E_CONF202_gas

Title:	triflumizole_E_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211752
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_CONF202_gas
Cl	-4.917555	1.708256	0.405053
F	-1.248206	-3.059873	0.014131
F	-2.686021	-2.530249	-1.489711
F	-0.624143	-1.975804	-1.738754
O	2.070884	1.991398	0.306470
N	2.661362	-0.988975	0.455762
N	0.412238	-0.790312	0.660935
N	4.815347	-1.458856	0.585592
C	1.484111	-0.288038	0.223490
C	1.608917	0.996078	-0.563660
C	1.868632	3.307105	-0.166315
C	-0.817773	-0.164314	0.552199
C	2.731482	3.689574	-1.358752
C	-1.863990	-0.793268	-0.134060
C	-1.072093	1.045224	1.197086
C	-3.119879	-0.209337	-0.183130
C	2.755383	-2.250765	1.007845
C	4.225408	3.576143	-1.094490
C	3.950025	-0.569593	0.229085
C	-1.605502	-2.095969	-0.834312
C	-2.328187	1.623203	1.156753
C	-3.347740	0.994153	0.463651
C	4.082843	-2.515525	1.067790
H	0.623858	1.244856	-0.977478
H	2.280555	0.840091	-1.418249
H	2.101798	3.957558	0.679326
H	0.807278	3.457147	-0.411607
H	2.456625	3.098762	-2.237877
H	2.480443	4.722397	-1.615636
H	-0.275270	1.523365	1.751160
H	-3.928493	-0.683890	-0.719887
H	1.880955	-2.815708	1.275918
H	4.528107	2.551848	-0.878234
H	4.802585	3.908473	-1.956535
H	4.523957	4.187247	-0.241605
H	4.184101	0.404337	-0.169086
H	-2.511694	2.558935	1.666527
H	4.561350	-3.411011	1.429844

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	1.725600
F2	C20	1.332902
F3	C20	1.336289
F4	C20	1.339970
O5	C11	1.412627
O5	C10	1.400429
N6	C9	1.389670
N6	C17	1.380489
N6	C19	1.374015
N7	C12	1.384422
N7	C9	1.261962
N8	C23	1.373181
N8	C19	1.290995
C9	C10	1.511336
C10	H25	1.098067
C10	H24	1.097031
C11	C13	1.520756
C11	H27	1.099615
C11	H26	1.092046
C12	C14	1.400394
C12	C15	1.394109
C13	C18	1.521353
C13	H28	1.094288
C13	H29	1.093496
C14	C20	1.501399
C14	C16	1.385872
C15	C21	1.383278
C15	H30	1.081917
C16	C22	1.385148
C16	H31	1.080354
C17	C23	1.354932
C17	H32	1.075011
C18	H35	1.090868
C18	H33	1.089759
C18	H34	1.089357
C19	H36	1.077901
C21	C22	1.384046
C21	H37	1.081267
C23	H38	1.077937

Total SCF energy

	Value	Units
Total Energy	-1579.95552587	Eh
Nuclear Repulsion	2132.27299364	Eh
Electronic Energy	-3712.22851952	Eh
One Electron Energy	-6406.19299885	Eh
Two Electron Energy	2693.96447934	Eh
Potential Energy	-3154.90797788	Eh
Kinetic Energy	1574.95245201	Eh
Virial Ratio	2.00317665
Dispersion correction	-0.018946573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.24264	-37.53270	-0.29007
y	28.54149	-26.84869	1.69280
z	-1.05093	0.70312	-0.34781
μ [Debye]			4.45409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95552587	Eh
Final Single Point Energy	-1579.97447245
Nuclear Repulsion	2132.27299364	Eh
Dispersion correction	-0.018946573	Eh

Report data

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