triflumizole_E_CONF25_water

Title:	triflumizole_E_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432798
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF25_water
Cl	-5.324902	1.333296	-0.402050
F	-2.234772	-2.138706	1.795750
F	-0.812886	-2.647889	0.272276
F	-0.308642	-1.192138	1.773668
O	2.293267	2.073915	0.647151
N	2.553790	-0.152584	-1.128344
N	0.299124	-0.338348	-0.987474
N	4.680406	-0.315666	-1.691976
C	1.308941	0.409017	-0.831983
C	1.328249	1.839808	-0.338829
C	1.989818	1.554005	1.937794
C	-1.002648	0.105625	-0.799617
C	2.661993	0.226865	2.243434
C	-1.844604	-0.534005	0.119191
C	-1.535163	1.113375	-1.601321
C	-3.170365	-0.146059	0.246058
C	2.839510	-1.500721	-1.189006
C	4.179707	0.280471	2.177937
C	3.711049	0.507444	-1.432515
C	-1.302397	-1.628449	0.986385
C	-2.859202	1.495878	-1.487092
C	-3.668032	0.864192	-0.558871
C	4.149071	-1.573668	-1.527741
H	0.325996	2.103179	0.014659
H	1.547777	2.502255	-1.180762
H	0.904399	1.470109	2.066761
H	2.336324	2.301877	2.655867
H	2.350027	-0.049537	3.254366
H	2.288134	-0.566229	1.592974
H	-0.907710	1.591688	-2.342151
H	-3.821993	-0.624243	0.963291
H	2.103264	-2.255222	-0.974527
H	4.579296	1.022325	2.872247
H	4.613925	-0.683837	2.442537
H	4.538609	0.535655	1.181210
H	3.780895	1.581138	-1.483140
H	-3.248855	2.280167	-2.121060
H	4.743684	-2.462428	-1.663828

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	1.729124
F2	C20	1.335948
F3	C20	1.337472
F4	C20	1.340795
O5	C11	1.424130
O5	C10	1.399365
N6	C17	1.379416
N6	C19	1.366530
N6	C9	1.397453
N7	C9	1.265884
N7	C12	1.388169
N8	C23	1.375449
N8	C19	1.297876
C9	C10	1.513518
C10	H25	1.093563
C10	H24	1.094911
C11	C13	1.518728
C11	H27	1.093164
C11	H26	1.096269
C12	C14	1.400794
C12	C15	1.393507
C13	C18	1.520072
C13	H28	1.093483
C13	H29	1.091727
C14	C16	1.387170
C14	C20	1.497939
C15	H30	1.082271
C15	C21	1.382909
C16	H31	1.080603
C16	C22	1.384265
C17	C23	1.354626
C17	H32	1.075793
C18	H33	1.091826
C18	H35	1.089676
C18	H34	1.090160
C19	H36	1.077154
C21	C22	1.383773
C21	H37	1.081136
C23	H38	1.077951

Solvation input


CPCM Dielectric	-0.02801310Eh
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	-1579.96633118	Eh
Nuclear Repulsion	2189.80890074	Eh
Electronic Energy	-3769.77523192	Eh
One Electron Energy	-6521.30217594	Eh
Two Electron Energy	2751.52694402	Eh
Potential Energy	-3154.88415816	Eh
Kinetic Energy	1574.91782698	Eh
Virial Ratio	2.00320557
Dispersion correction	-0.021642494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.92219	-36.19800	-1.27580
y	11.96546	-10.53686	1.42860
z	3.84376	-3.73744	0.10632
μ [Debye]			4.87594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96633118	Eh
Final Single Point Energy	-1579.98797367
CPCM Dielectric	-0.0280131	Eh
Nuclear Repulsion	2189.80890074	Eh
Dispersion correction	-0.021642494	Eh

Report data

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