triflumizole_E_CONF183_water

Title:	triflumizole_E_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211450
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_CONF183_water
Cl	-4.645268	1.956441	-0.271107
F	-0.478075	-2.053573	1.489071
F	-2.578155	-2.478667	1.344984
F	-1.261230	-3.044134	-0.252286
O	2.487423	1.447164	0.424063
N	2.713225	-1.235045	-0.590456
N	0.503311	-0.839205	-0.959354
N	4.806318	-1.924823	-0.465378
C	1.530208	-0.569591	-0.271247
C	1.619405	0.427556	0.852122
C	2.365154	2.645914	1.175577
C	-0.697669	-0.165895	-0.747332
C	1.234799	3.536609	0.690601
C	-1.734849	-0.750380	-0.012455
C	-0.907065	1.081133	-1.328590
C	-2.949271	-0.094620	0.133338
C	2.915594	-2.071123	-1.670473
C	1.178323	4.828726	1.491439
C	3.897187	-1.190254	0.095166
C	-1.517625	-2.081333	0.638840
C	-2.115116	1.739372	-1.184387
C	-3.130600	1.145063	-0.454305
C	4.202566	-2.478239	-1.571636
H	1.981714	-0.061693	1.765968
H	0.617172	0.800539	1.076278
H	3.318428	3.168797	1.067623
H	2.242948	2.419266	2.242704
H	1.383772	3.760383	-0.369113
H	0.275046	3.018174	0.771454
H	-0.113868	1.540971	-1.902462
H	-3.753542	-0.536347	0.704417
H	2.146132	-2.285824	-2.389996
H	2.116392	5.382530	1.421278
H	0.383664	5.481541	1.130188
H	0.988762	4.633338	2.548613
H	4.037098	-0.615042	0.994767
H	-2.254641	2.710525	-1.638833
H	4.734335	-3.138904	-2.236843

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	1.728038
F2	C20	1.343253
F3	C20	1.334630
F4	C20	1.336723
O5	C11	1.420114
O5	C10	1.405806
N6	C9	1.394365
N6	C17	1.380730
N6	C19	1.368886
N7	C12	1.393073
N7	C9	1.265188
N8	C23	1.376442
N8	C19	1.296272
C9	C10	1.504731
C10	H24	1.098065
C10	H25	1.092627
C11	C13	1.518632
C11	H27	1.097754
C11	H26	1.092608
C12	C14	1.399074
C12	C15	1.391685
C13	C18	1.521216
C13	H29	1.093818
C13	H28	1.093280
C14	C20	1.497601
C14	C16	1.387839
C15	C21	1.383279
C15	H30	1.081638
C16	C22	1.383842
C16	H31	1.080789
C17	C23	1.353443
C17	H32	1.075119
C18	H35	1.091662
C18	H33	1.091602
C18	H34	1.090024
C19	H36	1.076906
C21	C22	1.384713
C21	H37	1.081262
C23	H38	1.077848

Solvation input


CPCM Dielectric	-0.02702150Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96738568	Eh
Nuclear Repulsion	2151.00262276	Eh
Electronic Energy	-3730.97000845	Eh
One Electron Energy	-6443.61404529	Eh
Two Electron Energy	2712.64403684	Eh
Potential Energy	-3154.89114925	Eh
Kinetic Energy	1574.92376357	Eh
Virial Ratio	2.00320245
Dispersion correction	-0.019173672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.46011	-28.26637	-0.80626
y	29.30224	-27.17341	2.12883
z	2.91212	-2.32777	0.58435
μ [Debye]			5.97373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96738568	Eh
Final Single Point Energy	-1579.98655936
CPCM Dielectric	-0.0270215	Eh
Nuclear Repulsion	2151.00262276	Eh
Dispersion correction	-0.019173672	Eh

Report data

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