triflumizole_E_CONF271_water

Title:	triflumizole_E_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211408
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_CONF271_water
Cl	-5.082904	1.326185	0.748552
F	-1.982940	-1.024732	-2.632157
F	-0.014388	-0.478594	-1.968783
F	-0.835138	-2.395969	-1.445553
O	2.332849	1.094155	-0.621977
N	2.526426	-1.281204	0.835882
N	0.260874	-1.166234	0.900814
N	4.663591	-1.773727	1.077300
C	1.349017	-0.538336	0.756900
C	1.512171	0.936517	0.504817
C	2.199739	2.347583	-1.266514
C	-0.973690	-0.528173	0.833207
C	2.737581	3.523229	-0.469095
C	-1.720861	-0.509524	-0.350176
C	-1.525939	0.028063	1.983624
C	-2.984617	0.064735	-0.374272
C	2.617237	-2.658796	0.807829
C	2.680036	4.801150	-1.293541
C	3.800280	-0.809502	1.001036
C	-1.142757	-1.103170	-1.597912
C	-2.785135	0.599208	1.964783
C	-3.506710	0.614055	0.782970
C	3.934585	-2.934160	0.949750
H	1.930949	1.405833	1.404326
H	0.524206	1.382504	0.351575
H	1.148218	2.525389	-1.529455
H	2.754532	2.253314	-2.202309
H	2.160580	3.658837	0.449740
H	3.768929	3.318292	-0.171093
H	-0.962102	0.005096	2.906332
H	-3.564318	0.089916	-1.285910
H	1.757869	-3.291022	0.675210
H	3.284315	4.717011	-2.198187
H	1.658715	5.034203	-1.599397
H	3.053755	5.652907	-0.726403
H	4.036424	0.238458	1.076684
H	-3.194715	1.028516	2.868662
H	4.405107	-3.903774	0.965689

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	1.729943
F2	C20	1.334812
F3	C20	1.341960
F4	C20	1.337599
O5	C11	1.415708
O5	C10	1.402864
N6	C9	1.394411
N6	C17	1.380867
N6	C19	1.368387
N7	C12	1.391345
N7	C9	1.264525
N8	C23	1.376344
N8	C19	1.296477
C9	C10	1.505110
C10	H24	1.097611
C10	H25	1.094743
C11	C13	1.518978
C11	H26	1.098385
C11	H27	1.091968
C12	C14	1.399646
C12	C15	1.392062
C13	C18	1.521875
C13	H28	1.093425
C13	H29	1.092924
C14	C20	1.497820
C14	C16	1.388320
C15	C21	1.382800
C15	H30	1.081587
C16	C22	1.383309
C16	H31	1.080635
C17	C23	1.353282
C17	H32	1.075086
C18	H34	1.091310
C18	H33	1.091154
C18	H35	1.089404
C19	H36	1.076897
C21	C22	1.384765
C21	H37	1.081230
C23	H38	1.077867

Solvation input


CPCM Dielectric	-0.02884807Eh
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	-1579.96702212	Eh
Nuclear Repulsion	2147.66906758	Eh
Electronic Energy	-3727.63608970	Eh
One Electron Energy	-6437.24987760	Eh
Two Electron Energy	2709.61378789	Eh
Potential Energy	-3154.89377260	Eh
Kinetic Energy	1574.92675048	Eh
Virial Ratio	2.00320032
Dispersion correction	-0.018455743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.73375	-31.69025	-0.95650
y	24.40231	-22.26001	2.14230
z	5.73129	-4.77372	0.95757
μ [Debye]			6.44099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96702212	Eh
Final Single Point Energy	-1579.98547786
CPCM Dielectric	-0.02884807	Eh
Nuclear Repulsion	2147.66906758	Eh
Dispersion correction	-0.018455743	Eh

Report data

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