triflumizole_E_CONF76_gas

Title:	triflumizole_E_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211671
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_CONF76_gas
Cl	-4.856595	1.776014	-0.423359
F	-0.963710	-2.738006	0.372704
F	-0.141740	-1.331877	1.780508
F	-2.197305	-1.933068	1.934340
O	2.748003	1.656754	0.511952
N	2.759485	-0.777139	-1.048464
N	0.504717	-0.619402	-0.932264
N	4.865994	-1.328266	-1.423740
C	1.612665	-0.016746	-0.843624
C	1.825371	1.450980	-0.510257
C	2.374260	1.141187	1.778528
C	-0.729257	-0.012617	-0.794332
C	1.166796	1.824125	2.401200
C	-1.634534	-0.494058	0.162442
C	-1.150809	1.003082	-1.651786
C	-2.897021	0.066163	0.276763
C	2.782427	-2.146449	-1.237579
C	1.328339	3.330016	2.546386
C	4.062643	-0.349142	-1.175079
C	-1.232745	-1.628729	1.061063
C	-2.414497	1.555047	-1.546480
C	-3.281347	1.090200	-0.573274
C	4.081643	-2.455285	-1.459465
H	0.850710	1.897843	-0.290915
H	2.213354	1.966150	-1.394425
H	3.250513	1.294529	2.410765
H	2.205884	0.058303	1.725653
H	0.254809	1.593676	1.842681
H	1.019926	1.367961	3.383672
H	-0.483354	1.346433	-2.431809
H	-3.593364	-0.291214	1.021344
H	1.885901	-2.737277	-1.187809
H	1.443379	3.822921	1.581054
H	0.461380	3.770437	3.038039
H	2.207305	3.577470	3.143779
H	4.355140	0.681194	-1.062929
H	-2.721990	2.341444	-2.221761
H	4.506355	-3.428728	-1.643918

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	1.724593
F2	C20	1.332934
F3	C20	1.340155
F4	C20	1.336268
O5	C11	1.417642
O5	C10	1.392302
N6	C9	1.391170
N6	C17	1.382498
N6	C19	1.377474
N7	C12	1.381993
N7	C9	1.264358
N8	C23	1.373555
N8	C19	1.290693
C9	C10	1.520065
C10	H24	1.094423
C10	H25	1.094387
C11	C13	1.520557
C11	H27	1.097171
C11	H26	1.091355
C12	C14	1.402401
C12	C15	1.394481
C13	C18	1.521474
C13	H28	1.093970
C13	H29	1.093118
C14	C20	1.502143
C14	C16	1.385926
C15	C21	1.382990
C15	H30	1.082507
C16	C22	1.385251
C16	H31	1.080284
C17	C23	1.353726
C17	H32	1.074855
C18	H35	1.091189
C18	H33	1.089980
C18	H34	1.089638
C19	H36	1.076905
C21	C22	1.383706
C21	H37	1.081192
C23	H38	1.077958

Total SCF energy

	Value	Units
Total Energy	-1579.95546031	Eh
Nuclear Repulsion	2185.11801341	Eh
Electronic Energy	-3765.07347372	Eh
One Electron Energy	-6511.81520051	Eh
Two Electron Energy	2746.74172679	Eh
Potential Energy	-3154.90336752	Eh
Kinetic Energy	1574.94790720	Eh
Virial Ratio	2.00317950
Dispersion correction	-0.020665042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.07806	-26.79554	-0.71749
y	19.17951	-18.03801	1.14151
z	3.83819	-3.86627	-0.02808
μ [Debye]			3.42776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95546031	Eh
Final Single Point Energy	-1579.97612535
Nuclear Repulsion	2185.11801341	Eh
Dispersion correction	-0.020665042	Eh

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