triflumizole_E_CONF79_gas

Title:	triflumizole_E_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211669
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_CONF79_gas
Cl	-4.499457	2.027933	-0.449986
F	-2.240715	-2.021189	1.767910
F	-1.011308	-2.778283	0.179145
F	-0.132657	-1.617226	1.763186
O	1.485621	1.969038	0.297987
N	2.923125	-1.146284	-0.981288
N	0.729669	-0.660140	-0.762492
N	4.911821	-1.994596	-1.444371
C	1.907993	-0.223433	-0.704624
C	2.397153	1.182470	-0.377106
C	1.380999	1.693675	1.683180
C	-0.455150	0.038697	-0.651079
C	0.643472	2.826031	2.365657
C	-1.461048	-0.470978	0.180871
C	-0.751469	1.142102	-1.450168
C	-2.700109	0.149873	0.247273
C	2.733057	-2.491875	-1.222828
C	-0.783903	3.018017	1.875532
C	4.269709	-0.917547	-1.135403
C	-1.208827	-1.722506	0.971994
C	-1.990800	1.747352	-1.401735
C	-2.958012	1.257963	-0.539078
C	3.965182	-2.985952	-1.495387
H	2.644416	1.685716	-1.318902
H	3.334265	1.098994	0.190522
H	2.385535	1.590597	2.118017
H	0.858312	0.745406	1.853316
H	0.640644	2.606907	3.436692
H	1.213326	3.750920	2.243905
H	-0.004630	1.519389	-2.135239
H	-3.473769	-0.228308	0.899477
H	1.759200	-2.942431	-1.160120
H	-1.280600	3.813013	2.431238
H	-0.814329	3.282925	0.820065
H	-1.373710	2.109166	2.003333
H	4.720715	0.055658	-1.024655
H	-2.202206	2.602182	-2.029098
H	4.231324	-4.004907	-1.724773

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	1.725353
F2	C20	1.336969
F3	C20	1.335024
F4	C20	1.339855
O5	C11	1.416167
O5	C10	1.380337
N6	C9	1.399532
N6	C17	1.380247
N6	C19	1.374540
N7	C12	1.380066
N7	C9	1.257978
N8	C23	1.371683
N8	C19	1.291435
C9	C10	1.524175
C10	H25	1.098794
C10	H24	1.096073
C11	C13	1.513919
C11	H26	1.099455
C11	H27	1.096067
C12	C14	1.401335
C12	C15	1.394220
C13	C18	1.521342
C13	H28	1.093224
C13	H29	1.093150
C14	C20	1.501937
C14	C16	1.387493
C15	C21	1.380078
C15	H30	1.081405
C16	C22	1.383013
C16	H31	1.080250
C17	C23	1.355187
C17	H32	1.074863
C18	H35	1.090970
C18	H33	1.089741
C18	H34	1.088629
C19	H36	1.078332
C21	C22	1.385344
C21	H37	1.081208
C23	H38	1.077831

Total SCF energy

	Value	Units
Total Energy	-1579.95246705	Eh
Nuclear Repulsion	2204.67814252	Eh
Electronic Energy	-3784.63060957	Eh
One Electron Energy	-6551.26103724	Eh
Two Electron Energy	2766.63042767	Eh
Potential Energy	-3154.90496584	Eh
Kinetic Energy	1574.95249879	Eh
Virial Ratio	2.00317468
Dispersion correction	-0.021736385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.31615	-21.17131	0.14484
y	19.90849	-18.62787	1.28062
z	3.30685	-3.21940	0.08745
μ [Debye]			3.28337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95246705	Eh
Final Single Point Energy	-1579.97420343
Nuclear Repulsion	2204.67814252	Eh
Dispersion correction	-0.021736385	Eh

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