triflumizole_E_CONF342_gas

Title:	triflumizole_E_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432953
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_CONF342_gas
Cl	-5.275035	1.070307	0.147353
F	-2.638770	-3.289014	0.912437
F	-1.200262	-3.277378	-0.681821
F	-0.624204	-2.644983	1.294004
O	1.715042	1.985957	0.351101
N	2.525299	-0.789052	-0.486165
N	0.262255	-0.771593	-0.662496
N	3.985975	-2.147365	-1.431413
C	1.285879	-0.279669	-0.112255
C	1.302289	0.792627	0.950157
C	1.770520	3.070030	1.251918
C	-1.021185	-0.311872	-0.419182
C	2.312910	4.285989	0.531504
C	-1.997997	-1.193190	0.060280
C	-1.392757	0.994867	-0.730873
C	-3.302051	-0.760817	0.240685
C	3.779698	-0.289662	-0.188625
C	3.729732	4.097254	0.008247
C	2.728676	-1.914443	-1.246871
C	-1.614358	-2.606267	0.392844
C	-2.696818	1.423580	-0.561252
C	-3.646844	0.543986	-0.072396
C	4.652542	-1.138653	-0.783967
H	1.977496	0.488277	1.763840
H	0.299234	0.880051	1.385306
H	2.417611	2.821565	2.107257
H	0.770447	3.278274	1.657416
H	1.639651	4.550193	-0.287779
H	2.282906	5.123082	1.233380
H	-0.647715	1.675206	-1.122145
H	-4.058186	-1.431642	0.622020
H	3.934479	0.617045	0.367614
H	3.781569	3.301707	-0.733738
H	4.096226	5.009321	-0.461563
H	4.419351	3.847519	0.817063
H	1.903038	-2.508926	-1.602590
H	-2.970644	2.439180	-0.811477
H	5.729012	-1.080926	-0.787080

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	1.725198
F2	C20	1.336241
F3	C20	1.332955
F4	C20	1.339400
O5	C11	1.410590
O5	C10	1.397594
N6	C17	1.382547
N6	C19	1.373514
N6	C9	1.391202
N7	C9	1.261967
N7	C12	1.384833
N8	C23	1.371495
N8	C19	1.291940
C9	C10	1.509572
C10	H25	1.096867
C10	H24	1.100279
C11	H26	1.100939
C11	C13	1.513849
C11	H27	1.099063
C12	C14	1.400274
C12	C15	1.393838
C13	H28	1.092843
C13	C18	1.522105
C13	H29	1.092820
C14	C16	1.385658
C14	C20	1.501521
C15	H30	1.082147
C15	C21	1.383163
C16	H31	1.080353
C16	C22	1.385429
C17	C23	1.355387
C17	H32	1.074931
C18	H35	1.091845
C18	H33	1.089093
C18	H34	1.089452
C19	H36	1.077787
C21	C22	1.383913
C21	H37	1.081220
C23	H38	1.078021

Total SCF energy

	Value	Units
Total Energy	-1579.95710191	Eh
Nuclear Repulsion	2123.04889635	Eh
Electronic Energy	-3703.00599826	Eh
One Electron Energy	-6387.79503517	Eh
Two Electron Energy	2684.78903690	Eh
Potential Energy	-3154.91280888	Eh
Kinetic Energy	1574.95570697	Eh
Virial Ratio	2.00317558
Dispersion correction	-0.018397816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.80073	-36.75430	0.04643
y	35.69008	-33.49985	2.19024
z	2.28086	-1.22441	1.05645
μ [Debye]			6.18205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95710191	Eh
Final Single Point Energy	-1579.97549973
Nuclear Repulsion	2123.04889635	Eh
Dispersion correction	-0.018397816	Eh

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