oxpoconazole_CONF367_octanol

Title:	oxpoconazole_CONF367_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212035
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_CONF367_octanol
Cl	-6.911478	3.950381	0.478923
O	1.455302	0.943649	0.028897
O	1.307148	-3.061186	1.033813
N	2.188115	-1.187096	0.097869
N	3.273679	-3.257732	-0.077015
N	4.525035	-4.426125	-1.458979
C	1.001127	-0.331359	0.411831
C	3.357486	-0.339176	-0.266410
C	2.837147	0.993742	0.271548
C	-0.185888	-0.714039	-0.472028
C	0.658921	-0.330547	1.900774
C	4.656164	-0.702877	0.437911
C	3.557923	-0.236138	-1.774807
C	-1.494177	0.029202	-0.205374
C	2.173787	-2.488317	0.407436
C	-1.490959	1.524331	-0.534890
C	-2.838720	2.144384	-0.297638
C	4.081068	-4.046286	0.704980
C	3.572093	-3.544507	-1.372427
C	-3.824651	2.137520	-1.281188
C	-3.148115	2.714537	0.934781
C	4.860699	-4.737410	-0.169133
C	-5.077834	2.686750	-1.052323
C	-4.394486	3.268797	1.184970
C	-5.351581	3.250658	0.183490
H	3.063475	1.106294	1.340155
H	3.260329	1.849544	-0.254641
H	-0.384209	-1.777975	-0.335177
H	0.110417	-0.583578	-1.517167
H	0.125699	-1.226767	2.204638
H	0.021576	0.526897	2.120027
H	1.549127	-0.243636	2.524887
H	5.179219	-1.538919	-0.021917
H	4.502493	-0.923341	1.494959
H	5.329008	0.155360	0.381614
H	4.300008	0.533970	-1.991096
H	3.930368	-1.160919	-2.209557
H	2.635968	0.035813	-2.289326
H	-2.265178	-0.454727	-0.811450
H	-1.807035	-0.118441	0.831818
H	-1.195607	1.661282	-1.578703
H	-0.748949	2.047550	0.068527
H	4.047044	-4.018978	1.780977
H	3.028221	-3.110748	-2.196232
H	-3.614859	1.703006	-2.251522
H	-2.400902	2.735458	1.719551
H	5.644914	-5.441170	0.062080
H	-5.827197	2.677359	-1.832484
H	-4.609706	3.712445	2.147832

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	1.734985
O2	C7	1.406613
O2	C9	1.403882
O3	C15	1.213091
N4	C7	1.496596
N4	C8	1.489663
N4	C15	1.337615
N5	C15	1.427044
N5	C18	1.373030
N5	C19	1.359920
N6	C22	1.368675
N6	C19	1.301092
C7	C10	1.528612
C7	C11	1.527762
C8	C9	1.528667
C8	C13	1.525140
C8	C12	1.521483
C9	H26	1.098095
C9	H27	1.090117
C10	C14	1.528114
C10	H29	1.094135
C10	H28	1.090880
C11	H32	1.090659
C11	H31	1.090638
C11	H30	1.086218
C12	H35	1.091998
C12	H34	1.090674
C12	H33	1.088115
C13	H36	1.091118
C13	H38	1.090270
C13	H37	1.087632
C14	C16	1.531013
C14	H39	1.093599
C14	H40	1.093364
C16	C17	1.502403
C16	H41	1.093405
C16	H42	1.090160
C17	C21	1.392715
C17	C20	1.392651
C18	C22	1.359982
C18	H43	1.076881
C19	H44	1.078239
C20	C23	1.387264
C20	H45	1.083680
C21	C24	1.386809
C21	H46	1.083803
C22	H47	1.078764
C23	C25	1.385700
C23	H48	1.081797
C24	C25	1.385396
C24	H49	1.081779

Solvation input


CPCM Dielectric	-0.03120565Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52121038	Eh
Nuclear Repulsion	2321.96267824	Eh
Electronic Energy	-3835.48388861	Eh
One Electron Energy	-6680.69689311	Eh
Two Electron Energy	2845.21300450	Eh
Potential Energy	-3021.67442838	Eh
Kinetic Energy	1508.15321800	Eh
Virial Ratio	2.00355932
Dispersion correction	-0.027911791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.85592	-30.31562	1.54030
y	-6.85313	8.43561	1.58248
z	-1.28841	1.63855	0.35015
μ [Debye]			5.68328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52121038	Eh
Final Single Point Energy	-1513.54912217
CPCM Dielectric	-0.03120565	Eh
Nuclear Repulsion	2321.96267824	Eh
Dispersion correction	-0.027911791	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License