oxpoconazole_CONF69_octanol

Title:	oxpoconazole_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435730
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF69_octanol
Cl	-5.433587	3.237208	1.863048
O	1.902555	1.253896	0.881895
O	3.329534	-1.958240	-1.816454
N	2.594902	-0.631102	-0.129130
N	1.543075	-2.675852	-0.616245
N	0.527840	-4.391925	0.313689
C	1.535158	-0.099570	0.783272
C	3.693517	0.355125	-0.276302
C	3.306424	1.318973	0.842937
C	0.116644	-0.143140	0.221623
C	1.580899	-0.743312	2.168351
C	5.067189	-0.244320	-0.016006
C	3.642930	1.071396	-1.624648
C	-0.073154	0.463890	-1.160465
C	2.565490	-1.718894	-0.905475
C	-1.513762	0.320476	-1.660797
C	-2.513384	1.037813	-0.797263
C	0.578811	-3.083914	-1.505668
C	1.480272	-3.516258	0.451366
C	-3.327118	0.347938	0.096499
C	-2.624073	2.426116	-0.847647
C	-0.049312	-4.126561	-0.898749
C	-4.226039	1.013130	0.918606
C	-3.515895	3.109687	-0.036178
C	-4.312076	2.393205	0.844559
H	3.752240	1.022773	1.800388
H	3.609492	2.344617	0.634698
H	-0.502947	0.393950	0.945708
H	-0.254025	-1.169257	0.236101
H	2.597403	-0.859816	2.544550
H	1.106115	-1.721245	2.181420
H	1.029275	-0.115292	2.868672
H	5.788400	0.563126	0.125516
H	5.420219	-0.855268	-0.844223
H	5.072105	-0.853126	0.889079
H	4.417613	1.839293	-1.655455
H	3.820838	0.392958	-2.456457
H	2.683014	1.564071	-1.782929
H	0.205343	1.520172	-1.150587
H	0.581523	-0.015241	-1.893113
H	-1.772590	-0.740247	-1.718256
H	-1.567839	0.707018	-2.681214
H	0.422628	-2.599009	-2.454826
H	2.175594	-3.456894	1.273892
H	-3.265502	-0.732196	0.157345
H	-2.006509	2.991323	-1.536132
H	-0.884995	-4.699676	-1.269102
H	-4.849977	0.457199	1.605611
H	-3.589984	4.187487	-0.093666

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	1.734199
O2	C9	1.405916
O2	C7	1.405908
O3	C15	1.212820
N4	C15	1.336738
N4	C8	1.483664
N4	C7	1.496015
N5	C19	1.360154
N5	C15	1.429949
N5	C18	1.373824
N6	C22	1.368769
N6	C19	1.301105
C7	C11	1.528051
C7	C10	1.526280
C8	C13	1.527626
C8	C9	1.526938
C8	C12	1.521204
C9	H27	1.089568
C9	H26	1.096904
C10	H29	1.091110
C10	H28	1.093919
C10	C14	1.521406
C11	H32	1.090480
C11	H31	1.087172
C11	H30	1.090128
C12	H34	1.088040
C12	H35	1.090801
C12	H33	1.091853
C13	H38	1.090514
C13	H36	1.091214
C13	H37	1.088042
C14	H40	1.093134
C14	H39	1.092424
C14	C16	1.531748
C16	H41	1.093356
C16	C17	1.503166
C16	H42	1.092515
C17	C21	1.393620
C17	C20	1.391726
C18	C22	1.360148
C18	H43	1.077231
C19	H44	1.078678
C20	H45	1.083600
C20	C23	1.387948
C21	H46	1.083908
C21	C24	1.386037
C22	H47	1.078883
C23	H48	1.081820
C23	C25	1.384735
C24	H49	1.081872
C24	C25	1.386704

Solvation input


CPCM Dielectric	-0.03067660Eh
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	-1513.52211898	Eh
Nuclear Repulsion	2426.78959858	Eh
Electronic Energy	-3940.31171757	Eh
One Electron Energy	-6890.29439470	Eh
Two Electron Energy	2949.98267714	Eh
Potential Energy	-3021.67881456	Eh
Kinetic Energy	1508.15669558	Eh
Virial Ratio	2.00355760
Dispersion correction	-0.030109773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.04298	-28.85510	1.18788
y	-4.12490	5.65536	1.53046
z	-6.51878	6.60477	0.08599
μ [Debye]			4.92924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52211898	Eh
Final Single Point Energy	-1513.55222876
CPCM Dielectric	-0.0306766	Eh
Nuclear Repulsion	2426.78959858	Eh
Dispersion correction	-0.030109773	Eh

Report data

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