triflumizole_E_CONF204_water

Title:	triflumizole_E_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211437
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_CONF204_water
Cl	-4.825109	1.790589	0.407987
F	-1.291473	-3.081135	0.477955
F	-2.840683	-2.764224	-0.971853
F	-0.799034	-2.333707	-1.478673
O	2.200135	1.816166	-0.430021
N	2.690091	-1.071718	0.154701
N	0.473551	-0.785154	0.552065
N	4.839617	-1.570369	0.114999
C	1.496431	-0.390406	-0.078364
C	1.565162	0.740979	-1.068736
C	2.347157	2.937102	-1.283284
C	-0.753394	-0.143681	0.453217
C	2.970512	4.079132	-0.512652
C	-1.872482	-0.849819	-0.004109
C	-0.922318	1.166555	0.895666
C	-3.122622	-0.250462	-0.026439
C	2.846315	-2.196929	0.939641
C	2.131271	4.553704	0.664382
C	3.935467	-0.744863	-0.310689
C	-1.702263	-2.256240	-0.491293
C	-2.169044	1.765707	0.883798
C	-3.261522	1.051815	0.422696
C	4.167952	-2.484305	0.894769
H	0.552668	1.000951	-1.395615
H	2.107481	0.413945	-1.965428
H	1.367877	3.239988	-1.677382
H	2.973924	2.672447	-2.143959
H	3.970251	3.792653	-0.175663
H	3.110819	4.899196	-1.220405
H	-0.068191	1.718361	1.265830
H	-3.989076	-0.786184	-0.387254
H	2.018557	-2.679298	1.427801
H	2.025652	3.783570	1.428353
H	2.586119	5.422759	1.140433
H	1.128583	4.842819	0.343515
H	4.125073	0.103786	-0.946394
H	-2.280922	2.782413	1.234149
H	4.679848	-3.301218	1.376913

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	1.729395
F2	C20	1.337401
F3	C20	1.336034
F4	C20	1.340426
O5	C11	1.416394
O5	C10	1.402560
N6	C9	1.394034
N6	C17	1.380810
N6	C19	1.369081
N7	C12	1.388039
N7	C9	1.264733
N8	C23	1.376392
N8	C19	1.296209
C9	C10	1.505189
C10	H25	1.097779
C10	H24	1.095253
C11	C13	1.512176
C11	H26	1.098200
C11	H27	1.097106
C12	C14	1.400049
C12	C15	1.393203
C13	C18	1.521497
C13	H28	1.093211
C13	H29	1.092294
C14	C20	1.498113
C14	C16	1.386570
C15	C21	1.383275
C15	H30	1.082148
C16	C22	1.384536
C16	H31	1.080707
C17	C23	1.353264
C17	H32	1.075250
C18	H35	1.091754
C18	H34	1.090306
C18	H33	1.089914
C19	H36	1.077161
C21	C22	1.384112
C21	H37	1.081182
C23	H38	1.077890

Solvation input


CPCM Dielectric	-0.02600609Eh
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	-1579.96879920	Eh
Nuclear Repulsion	2128.88194943	Eh
Electronic Energy	-3708.85074863	Eh
One Electron Energy	-6399.50591089	Eh
Two Electron Energy	2690.65516226	Eh
Potential Energy	-3154.90294297	Eh
Kinetic Energy	1574.93414377	Eh
Virial Ratio	2.00319674
Dispersion correction	-0.018390839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.95590	-34.40555	-0.44965
y	31.33220	-29.22215	2.11005
z	-0.21017	-0.68854	-0.89871
μ [Debye]			5.94052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9687992	Eh
Final Single Point Energy	-1579.98719004
CPCM Dielectric	-0.02600609	Eh
Nuclear Repulsion	2128.88194943	Eh
Dispersion correction	-0.018390839	Eh

Report data

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