triflumizole_E_CONF36_gas

Title:	triflumizole_E_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432951
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_CONF36_gas
Cl	-4.495771	2.001966	-0.275050
F	-1.903495	-1.832013	1.982327
F	-0.735244	-2.700625	0.402171
F	0.154727	-1.267043	1.735321
O	1.166202	1.493011	0.504040
N	2.847259	-1.314223	-1.051801
N	0.662818	-0.717973	-1.122273
N	3.839340	-3.042268	-2.003050
C	1.807295	-0.458214	-0.676984
C	2.238891	0.671346	0.228466
C	1.503302	2.640351	1.250037
C	-0.518763	-0.041718	-0.870676
C	0.239697	3.413932	1.562119
C	-1.382074	-0.453125	0.149324
C	-0.930926	0.977247	-1.725123
C	-2.605757	0.177969	0.326734
C	4.191331	-1.224200	-0.739269
C	-0.710909	2.672794	2.490832
C	2.708879	-2.443112	-1.819563
C	-0.970538	-1.566040	1.064402
C	-2.145602	1.608063	-1.546483
C	-2.978713	1.210431	-0.512947
C	4.772747	-2.293274	-1.336534
H	3.052207	1.218282	-0.276358
H	2.675136	0.235770	1.141679
H	2.204543	3.267125	0.680404
H	2.011511	2.355943	2.183611
H	0.537591	4.363856	2.013240
H	-0.264987	3.662920	0.625266
H	-0.280008	1.278186	-2.534604
H	-3.271431	-0.125350	1.121871
H	4.611186	-0.437217	-0.138410
H	-1.602532	3.266834	2.690297
H	-1.035924	1.728948	2.056940
H	-0.237317	2.455208	3.450095
H	1.747722	-2.753482	-2.194404
H	-2.445107	2.407099	-2.210711
H	5.814692	-2.569683	-1.323152

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	1.727596
F2	C20	1.335566
F3	C20	1.334615
F4	C20	1.343783
O5	C10	1.379034
O5	C11	1.409446
N6	C17	1.382863
N6	C9	1.398129
N6	C19	1.372224
N7	C9	1.255223
N7	C12	1.384469
N8	C23	1.369848
N8	C19	1.292516
C9	C10	1.510636
C10	H25	1.101814
C10	H24	1.102483
C11	C13	1.514107
C11	H27	1.100329
C11	H26	1.099576
C12	C15	1.392210
C12	C14	1.398199
C13	H28	1.092981
C13	H29	1.092884
C13	C18	1.521659
C14	C16	1.388220
C14	C20	1.498436
C15	C21	1.380318
C15	H30	1.081443
C16	C22	1.382077
C16	H31	1.080448
C17	H32	1.075478
C17	C23	1.355614
C18	H35	1.091704
C18	H33	1.089799
C18	H34	1.088459
C19	H36	1.077338
C21	C22	1.385778
C21	H37	1.081370
C23	H38	1.078068

Total SCF energy

	Value	Units
Total Energy	-1579.95372687	Eh
Nuclear Repulsion	2212.00228714	Eh
Electronic Energy	-3791.95601401	Eh
One Electron Energy	-6566.15223706	Eh
Two Electron Energy	2774.19622305	Eh
Potential Energy	-3154.91314940	Eh
Kinetic Energy	1574.95942253	Eh
Virial Ratio	2.00317107
Dispersion correction	-0.020947977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.32538	-20.45176	0.87362
y	21.98222	-19.98155	2.00067
z	3.38554	-2.91381	0.47172
μ [Debye]			5.67706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95372687	Eh
Final Single Point Energy	-1579.97467485
Nuclear Repulsion	2212.00228714	Eh
Dispersion correction	-0.020947977	Eh

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