oxpoconazole_CONF380_water

Title:	oxpoconazole_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435672
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_CONF380_water
Cl	-5.847617	1.785883	-2.042073
O	3.197063	1.547616	0.212296
O	1.254626	-1.492712	2.220185
N	2.315547	-0.527004	0.463876
N	1.463114	-2.709897	0.316521
N	1.791144	-4.685051	-0.594795
C	2.615534	0.729795	1.205440
C	2.731772	-0.416171	-0.958690
C	2.794365	1.105964	-1.062780
C	1.366246	1.402621	1.794111
C	3.664038	0.509328	2.283469
C	4.116249	-1.012655	-1.188390
C	1.727263	-0.937614	-1.976096
C	0.143483	1.485222	0.889741
C	1.678654	-1.521498	1.081454
C	-1.087383	2.000194	1.638718
C	-2.304707	1.971868	0.759837
C	0.229686	-3.156949	-0.087720
C	2.362339	-3.673087	-0.003182
C	-3.034310	0.795055	0.603469
C	-2.698620	3.089775	0.030392
C	0.461034	-4.367093	-0.662856
C	-4.122977	0.726921	-0.252346
C	-3.785826	3.043561	-0.831177
C	-4.488344	1.857496	-0.966007
H	3.530725	1.432237	-1.798331
H	1.821437	1.520696	-1.350585
H	1.675670	2.411546	2.082428
H	1.095415	0.898162	2.720989
H	3.292832	-0.129814	3.081414
H	3.939393	1.466170	2.729281
H	4.563983	0.056213	1.867064
H	4.434291	-0.807798	-2.211177
H	4.127547	-2.092748	-1.059087
H	4.859567	-0.584119	-0.515804
H	1.771075	-2.014447	-2.122740
H	0.704869	-0.655216	-1.722856
H	1.958875	-0.480767	-2.939879
H	0.333195	2.140108	0.036171
H	-0.098705	0.502158	0.475327
H	-0.903682	3.015923	1.996690
H	-1.255976	1.379197	2.522499
H	-0.669959	-2.580180	0.046570
H	3.404146	-3.600160	0.263092
H	-2.753755	-0.090725	1.161244
H	-2.151675	4.019191	0.132102
H	-0.261098	-5.024296	-1.119677
H	-4.676347	-0.196372	-0.356973
H	-4.076994	3.924167	-1.387275

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	1.735128
O2	C7	1.411858
O2	C9	1.408205
O3	C15	1.215457
N4	C15	1.332687
N4	C7	1.489783
N4	C8	1.486345
N5	C15	1.429641
N5	C19	1.355932
N5	C18	1.372811
N6	C19	1.303971
N6	C22	1.369278
C7	C10	1.536213
C7	C11	1.519906
C8	C9	1.526973
C8	C12	1.524904
C8	C13	1.521859
C9	H26	1.090741
C9	H27	1.096095
C10	H28	1.093983
C10	C14	1.523108
C10	H29	1.089464
C11	H31	1.090924
C11	H32	1.090233
C11	H30	1.087664
C12	H35	1.090200
C12	H33	1.090509
C12	H34	1.087864
C13	H38	1.091435
C13	H36	1.087655
C13	H37	1.090490
C14	H39	1.092450
C14	C16	1.530096
C14	H40	1.093988
C16	H42	1.093220
C16	H41	1.092518
C16	C17	1.501703
C17	C21	1.391752
C17	C20	1.393435
C18	H43	1.077060
C18	C22	1.359688
C19	H44	1.077767
C20	H45	1.083711
C20	C23	1.386455
C21	C24	1.387967
C21	H46	1.083193
C22	H47	1.077996
C23	H48	1.081497
C23	C25	1.386003
C24	H49	1.081430
C24	C25	1.385085

Solvation input


CPCM Dielectric	-0.03694609Eh
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	-1513.51078652	Eh
Nuclear Repulsion	2409.22086761	Eh
Electronic Energy	-3922.73165413	Eh
One Electron Energy	-6855.04979902	Eh
Two Electron Energy	2932.31814489	Eh
Potential Energy	-3021.67406538	Eh
Kinetic Energy	1508.16327886	Eh
Virial Ratio	2.00354571
Dispersion correction	-0.029177733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36470	-30.11220	1.25249
y	1.70793	0.21095	1.91888
z	5.19508	-5.85393	-0.65885
μ [Debye]			6.06041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51078652	Eh
Final Single Point Energy	-1513.53996425
CPCM Dielectric	-0.03694609	Eh
Nuclear Repulsion	2409.22086761	Eh
Dispersion correction	-0.029177733	Eh

Report data

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