triflumizole_E_CONF62_gas

Title:	triflumizole_E_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211680
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_CONF62_gas
Cl	-5.296807	1.250093	-0.363393
F	-0.114723	-1.096513	1.711115
F	-2.058582	-1.952992	2.029324
F	-0.813135	-2.690229	0.443362
O	2.378668	1.998115	0.286176
N	2.537720	-0.402089	-1.252592
N	0.281715	-0.508042	-1.092549
N	4.664653	-0.695939	-1.772776
C	1.315522	0.210842	-0.992480
C	1.352581	1.678183	-0.593179
C	2.252686	1.409864	1.566461
C	-1.005711	-0.042888	-0.889328
C	3.381039	1.902485	2.446604
C	-1.789216	-0.571452	0.145266
C	-1.590801	0.870095	-1.765013
C	-3.104178	-0.163575	0.306472
C	2.722479	-1.763098	-1.408733
C	3.304628	1.293752	3.839589
C	3.762291	0.182533	-1.488640
C	-1.193522	-1.582882	1.081147
C	-2.905529	1.270700	-1.611207
C	-3.657151	0.755554	-0.569629
C	4.032098	-1.913521	-1.717269
H	0.368121	1.938562	-0.183562
H	1.495374	2.289406	-1.489897
H	2.289305	0.314370	1.499724
H	1.280453	1.671134	2.008515
H	4.335721	1.647144	1.980910
H	3.342048	2.992422	2.510024
H	-1.009149	1.251941	-2.594167
H	-3.709021	-0.558589	1.109756
H	1.915015	-2.460177	-1.275790
H	3.378604	0.205981	3.805514
H	4.115490	1.656310	4.469738
H	2.366611	1.544598	4.337039
H	3.924570	1.245624	-1.436176
H	-3.342304	1.978926	-2.301574
H	4.564988	-2.831904	-1.903121

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	1.724985
F2	C20	1.340605
F3	C20	1.335796
F4	C20	1.333297
O5	C11	1.414581
O5	C10	1.388696
N6	C9	1.391801
N6	C17	1.382339
N6	C19	1.377344
N7	C12	1.383883
N7	C9	1.263157
N8	C23	1.373213
N8	C19	1.291009
C9	C10	1.521152
C10	H24	1.097609
C10	H25	1.094571
C11	C13	1.513442
C11	H27	1.099505
C11	H26	1.098136
C12	C14	1.401301
C12	C15	1.393805
C13	C18	1.522104
C13	H29	1.092477
C13	H28	1.092469
C14	C20	1.501238
C14	C16	1.386173
C15	C21	1.382986
C15	H30	1.082415
C16	C22	1.384966
C16	H31	1.080341
C17	C23	1.353855
C17	H32	1.074984
C18	H35	1.090989
C18	H33	1.090816
C18	H34	1.089052
C19	H36	1.076684
C21	C22	1.383906
C21	H37	1.081186
C23	H38	1.077933

Total SCF energy

	Value	Units
Total Energy	-1579.95731369	Eh
Nuclear Repulsion	2153.13979749	Eh
Electronic Energy	-3733.09711118	Eh
One Electron Energy	-6447.94590803	Eh
Two Electron Energy	2714.84879685	Eh
Potential Energy	-3154.90638273	Eh
Kinetic Energy	1574.94906904	Eh
Virial Ratio	2.00317994
Dispersion correction	-0.019099433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.51640	-34.17696	-0.66056
y	15.74379	-14.75093	0.99286
z	6.35414	-6.28611	0.06803
μ [Debye]			3.03608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95731369	Eh
Final Single Point Energy	-1579.97641312
Nuclear Repulsion	2153.13979749	Eh
Dispersion correction	-0.019099433	Eh

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