triflumizole_E_CONF196_water

Title:	triflumizole_E_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211443
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_CONF196_water
Cl	-4.872861	1.812108	-0.042349
F	-2.740896	-2.749475	1.073664
F	-1.335394	-3.038893	-0.521329
F	-0.662721	-2.305499	1.386136
O	2.231133	1.724565	0.503134
N	2.635674	-1.033821	-0.468924
N	0.402864	-0.720918	-0.749348
N	4.778512	-1.561947	-0.513031
C	1.447233	-0.394920	-0.115014
C	1.546157	0.608288	1.002494
C	2.470234	2.701772	1.501003
C	-0.818591	-0.098820	-0.517397
C	3.185568	3.882956	0.885273
C	-1.883296	-0.817655	0.037547
C	-1.032650	1.218336	-0.915172
C	-3.128337	-0.225509	0.189067
C	2.773466	-2.037037	-1.408080
C	2.382877	4.589170	-0.197014
C	3.887334	-0.793344	0.030493
C	-1.658436	-2.227140	0.491090
C	-2.274169	1.811478	-0.771112
C	-3.315215	1.083099	-0.221464
C	4.091350	-2.344389	-1.413543
H	2.064801	0.152264	1.856626
H	0.541423	0.869254	1.351367
H	3.074359	2.270634	2.309707
H	1.519849	3.026262	1.946088
H	3.405084	4.580873	1.696616
H	4.152838	3.559610	0.491398
H	-0.219725	1.780958	-1.354741
H	-3.953315	-0.771203	0.624597
H	1.939190	-2.431249	-1.959712
H	2.914119	5.468016	-0.563081
H	2.194067	3.942037	-1.053423
H	1.416390	4.924765	0.183932
H	4.090887	-0.049981	0.782674
H	-2.420702	2.835173	-1.086688
H	4.589794	-3.088165	-2.013705

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	1.729103
F2	C20	1.335644
F3	C20	1.337270
F4	C20	1.341155
O5	C11	1.416985
O5	C10	1.401651
N6	C9	1.394933
N6	C17	1.381102
N6	C19	1.368904
N7	C12	1.390237
N7	C9	1.264658
N8	C23	1.376709
N8	C19	1.296290
C9	C10	1.505004
C10	H24	1.098404
C10	H25	1.095128
C11	C13	1.511960
C11	H27	1.098465
C11	H26	1.097656
C12	C14	1.399387
C12	C15	1.392460
C13	C18	1.521314
C13	H29	1.093298
C13	H28	1.092498
C14	C20	1.497635
C14	C16	1.386983
C15	C21	1.383452
C15	H30	1.081948
C16	C22	1.384165
C16	H31	1.080767
C17	C23	1.353260
C17	H32	1.075043
C18	H35	1.091715
C18	H33	1.090226
C18	H34	1.089893
C19	H36	1.076939
C21	C22	1.384350
C21	H37	1.081208
C23	H38	1.077888

Solvation input


CPCM Dielectric	-0.02596534Eh
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	-1579.96904538	Eh
Nuclear Repulsion	2129.14938512	Eh
Electronic Energy	-3709.11843050	Eh
One Electron Energy	-6400.05544899	Eh
Two Electron Energy	2690.93701850	Eh
Potential Energy	-3154.89820440	Eh
Kinetic Energy	1574.92915902	Eh
Virial Ratio	2.00320007
Dispersion correction	-0.018243598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.74939	-35.18374	-0.43435
y	30.39927	-28.42950	1.96976
z	1.11921	-0.12436	0.99486
μ [Debye]			5.71671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96904538	Eh
Final Single Point Energy	-1579.98728898
CPCM Dielectric	-0.02596534	Eh
Nuclear Repulsion	2129.14938512	Eh
Dispersion correction	-0.018243598	Eh

Report data

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