oxpoconazole_CONF68_octanol

Title:	oxpoconazole_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211978
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_CONF68_octanol
Cl	-3.368755	3.235885	-3.192725
O	1.794317	1.187321	0.761748
O	2.301895	-2.669645	-1.346848
N	1.655652	-0.856282	-0.148874
N	1.619341	-3.012860	0.790392
N	2.016890	-4.541697	2.321238
C	1.383202	-0.108545	1.117944
C	1.813603	0.092974	-1.278804
C	1.418929	1.394070	-0.576752
C	-0.119420	-0.130867	1.433482
C	2.236333	-0.523535	2.302416
C	3.266098	0.181344	-1.742864
C	0.868619	-0.197742	-2.435035
C	-0.576940	0.940633	2.419196
C	1.888609	-2.159312	-0.327397
C	-2.087014	1.195394	2.327772
C	-2.479417	1.719806	0.974290
C	0.393403	-3.421112	1.256965
C	2.558241	-3.740539	1.450387
C	-3.116089	0.910576	0.037812
C	-2.138130	3.016754	0.593922
C	0.666445	-4.359111	2.204737
C	-3.395669	1.365924	-1.243307
C	-2.411366	3.492346	-0.678792
C	-3.035444	2.656298	-1.592068
H	1.957851	2.257327	-0.966359
H	0.344044	1.598424	-0.671622
H	-0.385682	-1.110018	1.830464
H	-0.670648	-0.030611	0.496007
H	3.279320	-0.663138	2.017623
H	1.872607	-1.426944	2.785214
H	2.202006	0.269681	3.049949
H	3.620435	-0.754380	-2.168075
H	3.928009	0.458472	-0.920882
H	3.354336	0.948017	-2.513998
H	1.157871	-1.080594	-3.000245
H	-0.156665	-0.331518	-2.087745
H	0.874349	0.648339	-3.123355
H	-0.330465	0.644897	3.441813
H	-0.054872	1.882245	2.236760
H	-2.368107	1.914126	3.101241
H	-2.634545	0.274475	2.543295
H	-0.535070	-3.055713	0.853193
H	3.614056	-3.618195	1.262877
H	-3.394987	-0.102223	0.303699
H	-1.644480	3.673532	1.300848
H	-0.039515	-4.917533	2.799368
H	-3.885148	0.716787	-1.956995
H	-2.137316	4.502182	-0.953748

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	1.734682
O2	C9	1.405434
O2	C7	1.405404
O3	C15	1.212652
N4	C7	1.496051
N4	C8	1.484176
N4	C15	1.335675
N5	C15	1.431957
N5	C18	1.373785
N5	C19	1.358913
N6	C22	1.367703
N6	C19	1.301267
C7	C10	1.535557
C7	C11	1.517571
C8	C9	1.530195
C8	C12	1.527384
C8	C13	1.521309
C9	H27	1.098243
C9	H26	1.089699
C10	C14	1.526129
C10	H29	1.092137
C10	H28	1.089599
C11	H32	1.090493
C11	H30	1.090146
C11	H31	1.086986
C12	H34	1.091137
C12	H35	1.090973
C12	H33	1.087170
C13	H37	1.090740
C13	H38	1.090720
C13	H36	1.087454
C14	C16	1.534140
C14	H39	1.092683
C14	H40	1.092003
C16	C17	1.503629
C16	H42	1.092855
C16	H41	1.092631
C17	C21	1.393998
C17	C20	1.391832
C18	C22	1.361127
C18	H43	1.076388
C19	H44	1.079293
C20	C23	1.388082
C20	H45	1.083624
C21	C24	1.385874
C21	H46	1.083878
C22	H47	1.078796
C23	C25	1.384363
C23	H48	1.081813
C24	C25	1.386551
C24	H49	1.081884

Solvation input


CPCM Dielectric	-0.03076648Eh
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	-1513.52044314	Eh
Nuclear Repulsion	2468.14247229	Eh
Electronic Energy	-3981.66291543	Eh
One Electron Energy	-6972.55889611	Eh
Two Electron Energy	2990.89598068	Eh
Potential Energy	-3021.68386892	Eh
Kinetic Energy	1508.16342578	Eh
Virial Ratio	2.00355201
Dispersion correction	-0.030916866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.44769	-13.39633	-0.94864
y	-2.10605	4.17629	2.07024
z	13.13939	-12.51003	0.62936
μ [Debye]			6.00527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52044314	Eh
Final Single Point Energy	-1513.55136001
CPCM Dielectric	-0.03076648	Eh
Nuclear Repulsion	2468.14247229	Eh
Dispersion correction	-0.030916866	Eh

Report data

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