triflumizole_E_CONF7_gas

Title:	triflumizole_E_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432938
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_CONF7_gas
Cl	-5.063261	1.598192	0.354717
F	-2.587001	-2.795413	-0.672990
F	-0.646791	-2.141875	-1.327069
F	-0.932934	-2.815340	0.696841
O	2.095226	1.437081	-1.848332
N	2.663294	-0.665040	0.120758
N	0.499669	-0.328263	0.716675
N	4.299613	-1.542693	1.317358
C	1.387178	-0.194189	-0.171636
C	1.196829	0.414975	-1.548418
C	1.812409	2.697485	-1.271500
C	-0.802341	0.127327	0.571264
C	2.435100	2.921508	0.098647
C	-1.826180	-0.716995	0.123890
C	-1.133359	1.421773	0.966517
C	-3.134370	-0.258406	0.059445
C	3.753287	-0.783923	-0.723919
C	3.953383	2.826194	0.108144
C	3.070207	-1.148524	1.341375
C	-1.500601	-2.122589	-0.288091
C	-2.435744	1.880381	0.899549
C	-3.434262	1.036912	0.442463
C	4.736725	-1.324504	0.035121
H	0.157292	0.749609	-1.639584
H	1.340476	-0.373274	-2.292971
H	0.726573	2.856326	-1.223415
H	2.211211	3.438109	-1.969223
H	2.128393	3.921080	0.421680
H	2.014318	2.233827	0.837222
H	-0.353569	2.070523	1.342802
H	-3.927135	-0.904143	-0.289613
H	3.743600	-0.466170	-1.750246
H	4.349467	3.043096	1.099629
H	4.299996	1.832237	-0.170369
H	4.397319	3.540438	-0.587376
H	2.401903	-1.178556	2.186044
H	-2.672447	2.889748	1.206567
H	5.741785	-1.569910	-0.267770

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	1.725217
F2	C20	1.334580
F3	C20	1.344931
F4	C20	1.331255
O5	C11	1.414687
O5	C10	1.393473
N6	C9	1.391282
N6	C19	1.374497
N6	C17	1.384087
N7	C9	1.262832
N7	C12	1.387060
N8	C23	1.372153
N8	C19	1.291273
C9	C10	1.517512
C10	H24	1.095869
C10	H25	1.093769
C11	C13	1.521589
C11	H27	1.092879
C11	H26	1.098445
C12	C15	1.393337
C12	C14	1.400453
C13	C18	1.521301
C13	H28	1.094333
C13	H29	1.093369
C14	C20	1.500475
C14	C16	1.387738
C15	H30	1.081915
C15	C21	1.382394
C16	H31	1.080414
C16	C22	1.383650
C17	C23	1.354814
C17	H32	1.074434
C18	H34	1.088880
C18	H33	1.089482
C18	H35	1.091317
C19	H36	1.077496
C21	C22	1.384704
C21	H37	1.081254
C23	H38	1.078013

Total SCF energy

	Value	Units
Total Energy	-1579.95429148	Eh
Nuclear Repulsion	2182.95342911	Eh
Electronic Energy	-3762.90772059	Eh
One Electron Energy	-6507.38872019	Eh
Two Electron Energy	2744.48099961	Eh
Potential Energy	-3154.90514008	Eh
Kinetic Energy	1574.95084860	Eh
Virial Ratio	2.00317689
Dispersion correction	-0.021591515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.55396	-35.88004	-0.32608
y	25.74824	-24.17659	1.57165
z	-1.98799	1.27557	-0.71242
μ [Debye]			4.46370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95429148	Eh
Final Single Point Energy	-1579.97588299
Nuclear Repulsion	2182.95342911	Eh
Dispersion correction	-0.021591515	Eh

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