triflumizole_E_CONF199_gas

Title:	triflumizole_E_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211754
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_CONF199_gas
Cl	-4.666971	1.933237	0.373119
F	-0.461161	-1.863345	-1.657575
F	-1.103597	-2.963528	0.077546
F	-2.530606	-2.397775	-1.424534
O	2.476068	1.589026	-0.511157
N	2.753103	-1.156024	0.461319
N	0.555935	-0.756772	0.873113
N	4.084982	-2.648418	1.397113
C	1.576552	-0.468217	0.189234
C	1.634533	0.550875	-0.923115
C	2.499682	2.693468	-1.392802
C	-0.660588	-0.111602	0.705753
C	1.304445	3.621523	-1.233738
C	-1.693729	-0.688534	-0.041644
C	-0.898159	1.100054	1.350247
C	-2.924129	-0.054935	-0.140561
C	3.998114	-0.996030	-0.119725
C	1.197110	4.226624	0.157939
C	2.883263	-2.177037	1.372513
C	-1.451370	-1.985406	-0.755905
C	-2.122767	1.733764	1.250067
C	-3.133573	1.152227	0.503112
C	4.790888	-1.921414	0.471606
H	0.616376	0.893792	-1.131244
H	2.000746	0.067119	-1.841412
H	2.578808	2.352369	-2.434601
H	3.418652	3.237133	-1.161836
H	1.407967	4.416058	-1.977755
H	0.376311	3.101843	-1.488663
H	-0.109048	1.538698	1.945947
H	-3.724314	-0.492630	-0.719722
H	4.211203	-0.242890	-0.855545
H	0.327572	4.878438	0.236826
H	1.104214	3.455992	0.922107
H	2.078841	4.822098	0.400035
H	2.047322	-2.513284	1.963285
H	-2.288719	2.676287	1.753280
H	5.837114	-2.105861	0.288811

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	1.725742
F2	C20	1.344776
F3	C20	1.331281
F4	C20	1.334865
O5	C11	1.413382
O5	C10	1.398445
N6	C9	1.389741
N6	C17	1.383207
N6	C19	1.374658
N7	C12	1.387149
N7	C9	1.261988
N8	C23	1.372371
N8	C19	1.291098
C9	C10	1.509712
C10	H25	1.100637
C10	H24	1.094328
C11	C13	1.521571
C11	H26	1.099070
C11	H27	1.092439
C12	C14	1.399583
C12	C15	1.392811
C13	C18	1.521326
C13	H29	1.093840
C13	H28	1.093418
C14	C20	1.500261
C14	C16	1.387486
C15	C21	1.382494
C15	H30	1.081648
C16	C22	1.383988
C16	H31	1.080417
C17	C23	1.354437
C17	H32	1.074271
C18	H35	1.091169
C18	H33	1.089578
C18	H34	1.089246
C19	H36	1.077437
C21	C22	1.384867
C21	H37	1.081255
C23	H38	1.077972

Total SCF energy

	Value	Units
Total Energy	-1579.95475168	Eh
Nuclear Repulsion	2163.88245968	Eh
Electronic Energy	-3743.83721136	Eh
One Electron Energy	-6469.36347833	Eh
Two Electron Energy	2725.52626697	Eh
Potential Energy	-3154.90702495	Eh
Kinetic Energy	1574.95227327	Eh
Virial Ratio	2.00317627
Dispersion correction	-0.019815596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.67295	-28.68653	-0.01359
y	28.59042	-26.59050	1.99992
z	-1.52264	0.56629	-0.95634
μ [Debye]			5.63480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95475168	Eh
Final Single Point Energy	-1579.97456728
Nuclear Repulsion	2163.88245968	Eh
Dispersion correction	-0.019815596	Eh

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