triflumizole_E_CONF242_gas

Title:	triflumizole_E_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211731
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_CONF242_gas
Cl	-4.802318	1.913397	-0.094973
F	-0.581583	-2.127221	1.390144
F	-2.648225	-2.624952	1.065871
F	-1.212071	-2.944330	-0.499009
O	2.293080	1.593447	0.714899
N	2.656973	-1.051047	-0.548327
N	0.452503	-0.633295	-0.901236
N	3.996026	-2.441829	-1.619810
C	1.473607	-0.413416	-0.193814
C	1.528691	0.468005	1.030130
C	2.353550	2.533730	1.764152
C	-0.769446	-0.024150	-0.655235
C	3.163879	3.730495	1.313256
C	-1.810688	-0.718323	-0.028885
C	-1.003082	1.274293	-1.101847
C	-3.048753	-0.116686	0.143222
C	3.919354	-0.879284	-0.010280
C	2.572204	4.442833	0.105090
C	2.781819	-2.013287	-1.521618
C	-1.566898	-2.109573	0.476473
C	-2.238023	1.873124	-0.933678
C	-3.258147	1.173997	-0.310525
C	4.717044	-1.740092	-0.686870
H	1.955871	-0.101521	1.869355
H	0.507142	0.741450	1.319295
H	2.807466	2.081206	2.657837
H	1.338689	2.851097	2.046485
H	3.226535	4.419736	2.159127
H	4.188245	3.414956	1.099817
H	-0.204657	1.809399	-1.598339
H	-3.854693	-0.644925	0.631890
H	4.138069	-0.157322	0.754729
H	1.547486	4.764456	0.298422
H	3.151941	5.330313	-0.145744
H	2.559733	3.798380	-0.772139
H	1.932287	-2.347839	-2.093935
H	-2.405166	2.881404	-1.286658
H	5.776084	-1.895316	-0.558963

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	1.725584
F2	C20	1.343857
F3	C20	1.335018
F4	C20	1.332023
O5	C11	1.410220
O5	C10	1.396525
N6	C9	1.390183
N6	C17	1.382969
N6	C19	1.374332
N7	C12	1.387348
N7	C9	1.261525
N8	C23	1.372107
N8	C19	1.291351
C9	C10	1.509297
C10	H24	1.100519
C10	H25	1.096335
C11	C13	1.513997
C11	H27	1.100171
C11	H26	1.099768
C12	C14	1.399420
C12	C15	1.392840
C13	C18	1.522225
C13	H28	1.092921
C13	H29	1.092907
C14	C20	1.500132
C14	C16	1.387225
C15	C21	1.382736
C15	H30	1.081816
C16	C22	1.384050
C16	H31	1.080450
C17	C23	1.354649
C17	H32	1.074385
C18	H33	1.091268
C18	H34	1.089327
C18	H35	1.088580
C19	H36	1.077579
C21	C22	1.384829
C21	H37	1.081277
C23	H38	1.077971

Total SCF energy

	Value	Units
Total Energy	-1579.95716951	Eh
Nuclear Repulsion	2136.98196033	Eh
Electronic Energy	-3716.93912984	Eh
One Electron Energy	-6415.62054507	Eh
Two Electron Energy	2698.68141523	Eh
Potential Energy	-3154.91225429	Eh
Kinetic Energy	1574.95508478	Eh
Virial Ratio	2.00317602
Dispersion correction	-0.018403367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.23717	-35.09806	0.13911
y	29.66033	-27.77772	1.88261
z	4.25539	-3.10040	1.15500
μ [Debye]			5.62513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95716951	Eh
Final Single Point Energy	-1579.97557288
Nuclear Repulsion	2136.98196033	Eh
Dispersion correction	-0.018403367	Eh

Report data

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