triflumizole_E_CONF22_water

Title:	triflumizole_E_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211426
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_CONF22_water
Cl	-4.690782	1.953808	-0.091687
F	-0.486436	-2.125703	1.395915
F	-2.554557	-2.591390	1.054017
F	-1.116098	-2.899267	-0.508605
O	2.564451	1.229032	1.352775
N	2.752199	-1.078976	-0.443205
N	0.579029	-0.581502	-0.869862
N	4.808984	-1.874346	-0.327218
C	1.557777	-0.460091	-0.076787
C	1.551933	0.265250	1.254153
C	2.383052	2.380957	0.542717
C	-0.651421	0.021238	-0.628837
C	1.308971	3.327754	1.049847
C	-1.696725	-0.674252	-0.009252
C	-0.890507	1.311747	-1.094075
C	-2.938263	-0.075862	0.156170
C	2.980764	-1.756595	-1.626208
C	1.221850	4.563665	0.166667
C	3.901090	-1.191419	0.296075
C	-1.468519	-2.071126	0.480087
C	-2.124787	1.913009	-0.928796
C	-3.141749	1.213410	-0.301722
C	4.244135	-2.229847	-1.531661
H	1.719487	-0.462885	2.051251
H	0.557344	0.687298	1.420629
H	2.178825	2.099034	-0.499893
H	3.348815	2.889332	0.540523
H	0.333558	2.834133	1.072943
H	1.540316	3.618141	2.077383
H	-0.098881	1.847831	-1.600827
H	-3.747228	-0.604310	0.640034
H	2.239313	-1.836036	-2.400490
H	0.986194	4.302187	-0.866925
H	0.444867	5.242097	0.517608
H	2.163103	5.115814	0.159827
H	4.020167	-0.762313	1.275827
H	-2.286449	2.919084	-1.290482
H	4.784706	-2.811616	-2.260479

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	1.729684
F2	C20	1.343952
F3	C20	1.333997
F4	C20	1.336985
O5	C11	1.419870
O5	C10	1.401355
N6	C9	1.394247
N6	C17	1.382355
N6	C19	1.370813
N7	C12	1.391185
N7	C9	1.265566
N8	C23	1.376996
N8	C19	1.295822
C9	C10	1.515769
C10	H25	1.093182
C10	H24	1.092529
C11	C13	1.518965
C11	H26	1.099193
C11	H27	1.091397
C12	C14	1.400090
C12	C15	1.392488
C13	C18	1.521536
C13	H28	1.093447
C13	H29	1.092555
C14	C20	1.497594
C14	C16	1.388111
C15	C21	1.382852
C15	H30	1.082061
C16	C22	1.383219
C16	H31	1.080651
C17	C23	1.352410
C17	H32	1.074976
C18	H33	1.091887
C18	H35	1.091271
C18	H34	1.089556
C19	H36	1.076209
C21	C22	1.384512
C21	H37	1.081267
C23	H38	1.077890

Solvation input


CPCM Dielectric	-0.02566926Eh
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	-1579.96801264	Eh
Nuclear Repulsion	2173.86496050	Eh
Electronic Energy	-3753.83297313	Eh
One Electron Energy	-6488.98125011	Eh
Two Electron Energy	2735.14827697	Eh
Potential Energy	-3154.88103839	Eh
Kinetic Energy	1574.91302575	Eh
Virial Ratio	2.00320969
Dispersion correction	-0.020690658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.20320	-28.13724	-0.93405
y	28.00300	-25.94165	2.06135
z	-1.05553	0.94447	-0.11106
μ [Debye]			5.75925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96801264	Eh
Final Single Point Energy	-1579.98870329
CPCM Dielectric	-0.02566926	Eh
Nuclear Repulsion	2173.8649605	Eh
Dispersion correction	-0.020690658	Eh

Report data

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