oxpoconazole_CONF154_water

Title:	oxpoconazole_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435702
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_CONF154_water
Cl	-4.735318	0.848981	-2.677473
O	2.557491	1.598464	0.265339
O	1.775432	-2.433398	-1.380811
N	2.331975	-0.603439	-0.158095
N	0.875805	-2.242219	0.690881
N	0.267697	-3.206785	2.572744
C	2.040577	0.442248	0.879137
C	3.240293	-0.056319	-1.196702
C	3.686843	1.216215	-0.484613
C	0.544901	0.661796	1.100431
C	2.785934	0.177463	2.183565
C	4.432837	-0.953927	-1.486168
C	2.483520	0.305911	-2.473955
C	0.189919	2.010047	1.719400
C	1.699523	-1.760241	-0.371655
C	-1.291621	2.067819	2.108214
C	-2.199890	1.778987	0.946771
C	-0.478585	-2.448728	0.597255
C	1.273065	-2.731623	1.893831
C	-2.378331	2.721780	-0.063485
C	-2.830449	0.545384	0.812601
C	-0.833068	-3.024518	1.776305
C	-3.155940	2.447194	-1.177680
C	-3.612583	0.249602	-0.295161
C	-3.765877	1.206489	-1.284504
H	4.558118	1.035545	0.156122
H	3.938435	2.016035	-1.179742
H	0.158987	-0.121411	1.754266
H	0.027189	0.559117	0.143151
H	3.830386	-0.084029	2.016990
H	2.330078	-0.623487	2.759119
H	2.760991	1.071554	2.805880
H	4.913025	-1.289075	-0.566757
H	5.171990	-0.389187	-2.056829
H	4.164181	-1.827437	-2.075334
H	1.648178	0.975633	-2.265796
H	3.158685	0.819390	-3.159674
H	2.098448	-0.571327	-2.988138
H	0.781436	2.195374	2.619058
H	0.412332	2.820900	1.023509
H	-1.509080	3.058602	2.513123
H	-1.482020	1.351021	2.910396
H	-1.051138	-2.145798	-0.263137
H	2.308216	-2.756267	2.194254
H	-1.901365	3.691605	0.015078
H	-2.708056	-0.207823	1.581818
H	-1.820765	-3.316306	2.095058
H	-3.282900	3.192251	-1.951370
H	-4.092986	-0.715646	-0.381519

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	1.734356
O2	C9	1.408538
O2	C7	1.407403
O3	C15	1.215442
N4	C15	1.335588
N4	C7	1.501407
N4	C8	1.484280
N5	C15	1.428215
N5	C19	1.358094
N5	C18	1.373239
N6	C22	1.370846
N6	C19	1.302869
C7	C11	1.525516
C7	C10	1.527815
C8	C9	1.525064
C8	C13	1.528166
C8	C12	1.520412
C9	H26	1.096496
C9	H27	1.089135
C10	H28	1.090799
C10	H29	1.093139
C10	C14	1.525423
C11	H30	1.089498
C11	H32	1.089632
C11	H31	1.086549
C12	H34	1.091298
C12	H33	1.090056
C12	H35	1.087342
C13	H37	1.090742
C13	H36	1.090713
C13	H38	1.087295
C14	H39	1.092531
C14	C16	1.532800
C14	H40	1.091428
C16	C17	1.502440
C16	H41	1.092195
C16	H42	1.092496
C17	C20	1.393312
C17	C21	1.391899
C18	H43	1.076967
C18	C22	1.359173
C19	H44	1.078146
C20	C23	1.386183
C20	H45	1.083619
C21	C24	1.387933
C21	H46	1.083511
C22	H47	1.078095
C23	H48	1.081584
C23	C25	1.386645
C24	H49	1.081642
C24	C25	1.384894

Solvation input


CPCM Dielectric	-0.03651041Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.50992322	Eh
Nuclear Repulsion	2473.40209531	Eh
Electronic Energy	-3986.91201853	Eh
One Electron Energy	-6983.73138399	Eh
Two Electron Energy	2996.81936546	Eh
Potential Energy	-3021.68276823	Eh
Kinetic Energy	1508.17284501	Eh
Virial Ratio	2.00353877
Dispersion correction	-0.030482201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.53427	-27.68607	1.84821
y	7.06690	-4.79857	2.26832
z	10.77389	-10.19591	0.57799
μ [Debye]			7.58088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50992322	Eh
Final Single Point Energy	-1513.54040542
CPCM Dielectric	-0.03651041	Eh
Nuclear Repulsion	2473.40209531	Eh
Dispersion correction	-0.030482201	Eh

Report data

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