oxpoconazole_CONF46_gas

Title:	oxpoconazole_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212265
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF46_gas
Cl	-4.412702	1.227598	-2.615338
O	1.584240	1.409880	-0.653741
O	1.959501	-1.256002	2.465176
N	1.696259	-0.624019	0.298597
N	1.865441	-2.892613	0.900450
N	1.343496	-5.033279	0.976450
C	1.792050	0.832422	0.608281
C	1.104485	-0.821515	-1.049989
C	0.637401	0.616546	-1.312077
C	0.685765	1.270136	1.584675
C	3.177825	1.231519	1.078126
C	2.144022	-1.206421	-2.101407
C	-0.087029	-1.769410	-1.084582
C	0.480804	2.785051	1.646857
C	1.843775	-1.521785	1.293300
C	-0.979182	3.156964	1.939837
C	-1.895638	2.712409	0.833558
C	2.778731	-3.545464	0.108185
C	1.044467	-3.849904	1.416320
C	-1.866573	3.349550	-0.404816
C	-2.739148	1.616268	0.980611
C	2.431245	-4.860499	0.169669
C	-2.638810	2.906031	-1.465108
C	-3.517057	1.152686	-0.070836
C	-3.457648	1.800213	-1.292955
H	0.641993	0.866423	-2.373258
H	-0.379234	0.782791	-0.930992
H	0.904170	0.881457	2.577190
H	-0.245561	0.787566	1.277209
H	3.402457	0.804042	2.051982
H	3.240622	2.316614	1.163106
H	3.934225	0.905367	0.364831
H	1.698838	-1.140909	-3.095407
H	2.492418	-2.228497	-1.978889
H	3.002066	-0.534767	-2.074134
H	-0.622208	-1.625864	-2.025076
H	0.197996	-2.818527	-1.037648
H	-0.789515	-1.558364	-0.277216
H	1.119121	3.222271	2.418288
H	0.773823	3.252862	0.705016
H	-1.053694	4.239402	2.070978
H	-1.293969	2.709710	2.886136
H	3.601356	-3.037569	-0.362476
H	0.240929	-3.606205	2.093815
H	-1.221380	4.207945	-0.549881
H	-2.789669	1.105281	1.934785
H	2.916222	-5.693676	-0.313114
H	-2.604470	3.413884	-2.419163
H	-4.163791	0.296214	0.061739

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	C25	1.728789
O2	C7	1.403333
O2	C9	1.399746
O3	C15	1.207198
N4	C7	1.492079
N4	C8	1.485895
N4	C15	1.348028
N5	C15	1.426173
N5	C18	1.374044
N5	C19	1.362544
N6	C22	1.365264
N6	C19	1.297413
C7	C10	1.539092
C7	C11	1.516709
C8	C9	1.534561
C8	C12	1.527832
C8	C13	1.522960
C9	H27	1.098367
C9	H26	1.090213
C10	C14	1.529981
C10	H29	1.093059
C10	H28	1.088052
C11	H31	1.090228
C11	H32	1.089636
C11	H30	1.087010
C12	H33	1.091108
C12	H35	1.090001
C12	H34	1.086752
C13	H36	1.091582
C13	H38	1.090810
C13	H37	1.088158
C14	C16	1.534834
C14	H39	1.092573
C14	H40	1.091683
C16	C17	1.503787
C16	H42	1.092982
C16	H41	1.092896
C17	C20	1.392969
C17	C21	1.390920
C18	C22	1.361559
C18	H43	1.075263
C19	H44	1.078917
C20	C23	1.384658
C20	H45	1.083587
C21	C24	1.387657
C21	H46	1.083563
C22	H47	1.078177
C23	C25	1.386710
C23	H48	1.081349
C24	C25	1.384339
C24	H49	1.081381

Total SCF energy

	Value	Units
Total Energy	-1513.49185221	Eh
Nuclear Repulsion	2476.98139155	Eh
Electronic Energy	-3990.47324376	Eh
One Electron Energy	-6990.61318774	Eh
Two Electron Energy	3000.13994398	Eh
Potential Energy	-3021.68943718	Eh
Kinetic Energy	1508.19758498	Eh
Virial Ratio	2.00351033
Dispersion correction	-0.031221516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.59096	-18.40371	0.18724
y	5.14469	-3.67118	1.47351
z	5.37881	-6.09039	-0.71158
μ [Debye]			4.18637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49185221	Eh
Final Single Point Energy	-1513.52307373
Nuclear Repulsion	2476.98139155	Eh
Dispersion correction	-0.031221516	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License