triflumizole_E_CONF235_gas

Title:	triflumizole_E_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211735
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_CONF235_gas
Cl	-4.597291	1.945972	0.682424
F	-1.245663	-3.078217	0.326699
F	-2.743588	-2.519697	-1.107129
F	-0.674095	-2.084523	-1.495686
O	2.305010	1.662477	-0.155170
N	2.756803	-1.276323	0.391182
N	0.563005	-0.897631	0.842933
N	4.061742	-2.920519	1.072447
C	1.589655	-0.546236	0.199128
C	1.663635	0.592355	-0.789817
C	2.341483	2.847120	-0.922378
C	-0.636758	-0.207203	0.754142
C	1.034020	3.625392	-0.910661
C	-1.749991	-0.787263	0.135573
C	-0.776737	1.045124	1.348483
C	-2.964793	-0.118915	0.112108
C	4.035783	-0.966758	-0.031868
C	1.144501	4.898922	-1.736866
C	2.850019	-2.473050	1.058484
C	-1.605689	-2.124209	-0.530470
C	-1.989643	1.708945	1.331314
C	-3.080696	1.123743	0.711615
C	4.812845	-1.988408	0.402887
H	0.644977	0.839354	-1.106246
H	2.206572	0.267593	-1.689224
H	2.637489	2.627095	-1.958837
H	3.135475	3.459676	-0.489683
H	0.215884	3.012397	-1.298024
H	0.773876	3.868695	0.122072
H	0.078055	1.492520	1.837569
H	-3.825816	-0.556685	-0.371929
H	4.277396	-0.056657	-0.550124
H	1.933451	5.552646	-1.361983
H	1.367756	4.679886	-2.782013
H	0.213949	5.463940	-1.714102
H	1.981107	-2.949321	1.482245
H	-2.083881	2.679391	1.798760
H	5.876613	-2.107782	0.275764

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	1.725391
F2	C20	1.332099
F3	C20	1.335575
F4	C20	1.342045
O5	C11	1.411849
O5	C10	1.399750
N6	C9	1.390017
N6	C17	1.382242
N6	C19	1.373367
N7	C12	1.387085
N7	C9	1.261734
N8	C23	1.371604
N8	C19	1.291780
C9	C10	1.509925
C10	H25	1.099629
C10	H24	1.094897
C11	C13	1.521612
C11	H26	1.100126
C11	H27	1.092187
C12	C14	1.399423
C12	C15	1.393255
C13	C18	1.522071
C13	H28	1.093233
C13	H29	1.092432
C14	C20	1.500620
C14	C16	1.386717
C15	C21	1.382785
C15	H30	1.081683
C16	C22	1.384573
C16	H31	1.080414
C17	C23	1.355214
C17	H32	1.074826
C18	H33	1.091024
C18	H34	1.090941
C18	H35	1.088894
C19	H36	1.077690
C21	C22	1.384516
C21	H37	1.081273
C23	H38	1.077967

Total SCF energy

	Value	Units
Total Energy	-1579.95485040	Eh
Nuclear Repulsion	2143.92128746	Eh
Electronic Energy	-3723.87613786	Eh
One Electron Energy	-6429.45959091	Eh
Two Electron Energy	2705.58345305	Eh
Potential Energy	-3154.91349307	Eh
Kinetic Energy	1574.95864267	Eh
Virial Ratio	2.00317228
Dispersion correction	-0.019088437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.13348	-29.03868	0.09480
y	31.41997	-29.20972	2.21025
z	-6.59626	5.74076	-0.85550
μ [Debye]			6.02898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9548504	Eh
Final Single Point Energy	-1579.97393884
Nuclear Repulsion	2143.92128746	Eh
Dispersion correction	-0.019088437	Eh

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