oxpoconazole_CONF227_water

Title:	oxpoconazole_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211910
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_CONF227_water
Cl	-4.589193	1.744763	-2.768469
O	2.625537	1.340829	0.754412
O	2.564878	-2.604956	-1.277096
N	2.168107	-0.637501	-0.219335
N	1.214214	-2.640325	0.548657
N	0.625668	-4.160925	2.027309
C	1.888577	0.169229	1.013472
C	2.841446	0.197639	-1.242963
C	2.583070	1.573162	-0.634388
C	0.394590	0.487713	1.142425
C	2.464795	-0.445194	2.277605
C	4.341535	-0.077768	-1.305782
C	2.194112	0.092579	-2.614649
C	0.076031	1.674745	2.043435
C	2.051942	-1.955251	-0.387922
C	-1.423786	1.754756	2.353500
C	-2.264658	1.766891	1.108528
C	-0.160220	-2.630058	0.586987
C	1.629065	-3.596078	1.418481
C	-2.923048	0.619475	0.674979
C	-2.346844	2.909974	0.316631
C	-0.497445	-3.572927	1.506447
C	-3.640006	0.601143	-0.512999
C	-3.058989	2.913893	-0.872891
C	-3.698939	1.753108	-1.279198
H	3.353178	2.297507	-0.897790
H	1.612432	1.976111	-0.951056
H	-0.113051	-0.394541	1.535226
H	-0.030738	0.665624	0.151457
H	2.515905	0.314652	3.057463
H	3.474712	-0.820121	2.111110
H	1.848577	-1.253012	2.664782
H	4.556986	-1.082706	-1.661090
H	4.813251	0.049625	-0.330571
H	4.809580	0.624403	-1.997012
H	2.443998	-0.833435	-3.127062
H	1.108297	0.173499	-2.549152
H	2.548780	0.915792	-3.237348
H	0.613086	1.602332	2.992005
H	0.398739	2.605797	1.572191
H	-1.614689	2.653858	2.943437
H	-1.707218	0.903162	2.976624
H	-0.754766	-1.998861	-0.051612
H	2.674222	-3.813048	1.574510
H	-2.876623	-0.284448	1.270931
H	-1.847631	3.819427	0.629129
H	-1.489305	-3.858953	1.816984
H	-4.141743	-0.302184	-0.832097
H	-3.112593	3.812327	-1.472533

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	1.735094
O2	C9	1.408740
O2	C7	1.408144
O3	C15	1.214846
N4	C7	1.499588
N4	C8	1.482787
N4	C15	1.333560
N5	C15	1.431187
N5	C18	1.375007
N5	C19	1.357262
N6	C22	1.370555
N6	C19	1.302509
C7	C10	1.532990
C7	C11	1.519070
C8	C12	1.526454
C8	C9	1.526167
C8	C13	1.520395
C9	H27	1.097627
C9	H26	1.089552
C10	C14	1.523924
C10	H29	1.092966
C10	H28	1.091038
C11	H31	1.090057
C11	H30	1.090026
C11	H32	1.087290
C12	H35	1.090830
C12	H34	1.090771
C12	H33	1.087457
C13	H38	1.091432
C13	H37	1.090794
C13	H36	1.087434
C14	C16	1.533621
C14	H39	1.092454
C14	H40	1.092277
C16	C17	1.502388
C16	H42	1.092625
C16	H41	1.092179
C17	C21	1.393016
C17	C20	1.392123
C18	C22	1.359459
C18	H43	1.076895
C19	H44	1.078784
C20	C23	1.387680
C20	H45	1.083693
C21	C24	1.386408
C21	H46	1.083501
C22	H47	1.077975
C23	C25	1.384759
C23	H48	1.081463
C24	C25	1.386378
C24	H49	1.081493

Solvation input


CPCM Dielectric	-0.03685159Eh
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	-1513.50902925	Eh
Nuclear Repulsion	2453.67300871	Eh
Electronic Energy	-3967.18203796	Eh
One Electron Energy	-6943.70580676	Eh
Two Electron Energy	2976.52376880	Eh
Potential Energy	-3021.67832156	Eh
Kinetic Energy	1508.16929231	Eh
Virial Ratio	2.00354054
Dispersion correction	-0.030116634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.09542	-23.67426	0.42116
y	5.11573	-2.35694	2.75879
z	11.29125	-10.84334	0.44791
μ [Debye]			7.18432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50902925	Eh
Final Single Point Energy	-1513.53914588
CPCM Dielectric	-0.03685159	Eh
Nuclear Repulsion	2453.67300871	Eh
Dispersion correction	-0.030116634	Eh

Report data

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