triflumizole_E_CONF127_gas

Title:	triflumizole_E_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211797
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_CONF127_gas
Cl	-4.570573	1.833906	-0.519601
F	-0.879584	-2.804796	0.257908
F	-0.065360	-1.553348	1.807188
F	-2.152755	-2.054567	1.814931
O	1.424037	2.029499	0.245985
N	2.977151	-1.050144	-0.958938
N	0.763741	-0.648239	-0.753574
N	3.987792	-2.981161	-1.317811
C	1.923579	-0.161578	-0.717213
C	2.352282	1.274029	-0.442779
C	1.395442	1.786933	1.641040
C	-0.447404	0.006862	-0.659805
C	0.580947	2.865223	2.323094
C	-1.434254	-0.520606	0.183762
C	-0.785572	1.077357	-1.486696
C	-2.697602	0.050814	0.231529
C	4.314276	-0.767626	-1.172724
C	-0.883064	2.886782	1.911330
C	2.854000	-2.413598	-1.066027
C	-1.130885	-1.734441	1.014651
C	-2.048220	1.633653	-1.455711
C	-2.998028	1.126811	-0.583737
C	4.905833	-1.967624	-1.393347
H	2.541804	1.764088	-1.404828
H	3.312040	1.251342	0.091750
H	2.420866	1.790975	2.037840
H	0.971088	0.799240	1.856896
H	0.658720	2.692528	3.399771
H	1.043698	3.837369	2.135083
H	-0.053584	1.466904	-2.180890
H	-3.457178	-0.341651	0.891786
H	4.720638	0.227962	-1.173580
H	-1.001026	3.091806	0.848684
H	-1.364514	1.930038	2.116987
H	-1.429043	3.654027	2.459731
H	1.903982	-2.903420	-0.929693
H	-2.291993	2.463144	-2.104972
H	5.945270	-2.160446	-1.604585

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	1.725397
F2	C20	1.334718
F3	C20	1.340244
F4	C20	1.336842
O5	C11	1.416275
O5	C10	1.380858
N6	C9	1.399284
N6	C17	1.383266
N6	C19	1.373186
N7	C12	1.380153
N7	C9	1.258326
N8	C23	1.369585
N8	C19	1.292674
C9	C10	1.523177
C10	H25	1.098805
C10	H24	1.096182
C11	C13	1.513707
C11	H26	1.099528
C11	H27	1.096452
C12	C14	1.401321
C12	C15	1.394298
C13	C18	1.520968
C13	H28	1.093209
C13	H29	1.092957
C14	C20	1.501934
C14	C16	1.387390
C15	C21	1.380111
C15	H30	1.081415
C16	C22	1.382998
C16	H31	1.080242
C17	C23	1.355953
C17	H32	1.075326
C18	H34	1.090618
C18	H35	1.089725
C18	H33	1.088653
C19	H36	1.077519
C21	C22	1.385411
C21	H37	1.081212
C23	H38	1.078068

Total SCF energy

	Value	Units
Total Energy	-1579.95186427	Eh
Nuclear Repulsion	2205.68554106	Eh
Electronic Energy	-3785.63740533	Eh
One Electron Energy	-6553.34475805	Eh
Two Electron Energy	2767.70735272	Eh
Potential Energy	-3154.90412915	Eh
Kinetic Energy	1574.95226487	Eh
Virial Ratio	2.00317445
Dispersion correction	-0.021739834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.27112	-21.57407	0.69705
y	22.08111	-20.15155	1.92956
z	3.03934	-3.04112	-0.00178
μ [Debye]			5.21477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95186427	Eh
Final Single Point Energy	-1579.97360411
Nuclear Repulsion	2205.68554106	Eh
Dispersion correction	-0.021739834	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License