oxpoconazole_CONF386_water

Title:	oxpoconazole_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435668
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_CONF386_water
Cl	-6.087721	1.946610	-2.009817
O	2.949405	1.539939	-0.255422
O	1.546798	-1.304409	2.397115
N	2.317158	-0.535244	0.406932
N	1.756730	-2.797018	0.700762
N	0.765915	-4.659167	0.073640
C	2.549388	0.847907	0.908755
C	2.614629	-0.628502	-1.044818
C	2.495760	0.851616	-1.397297
C	1.300109	1.497319	1.516210
C	3.708813	0.898591	1.891425
C	4.037799	-1.114703	-1.301808
C	1.607227	-1.418829	-1.867345
C	0.027938	1.447666	0.681118
C	1.871407	-1.477028	1.239014
C	-1.171161	1.986467	1.464388
C	-2.419738	1.991112	0.630872
C	2.758854	-3.707698	0.475991
C	0.580880	-3.427504	0.455758
C	-2.804428	3.125592	-0.078238
C	-3.194977	0.841143	0.501936
C	2.122342	-4.846322	0.088474
C	-3.928583	3.122829	-0.891330
C	-4.321644	0.816519	-0.306158
C	-4.678633	1.963072	-0.998156
H	3.124970	1.121430	-2.245395
H	1.461925	1.111720	-1.648644
H	1.563706	2.542857	1.701108
H	1.110203	1.058202	2.494930
H	3.931922	1.935804	2.142999
H	4.606132	0.451722	1.463740
H	3.472817	0.379987	2.817557
H	4.255643	-1.055859	-2.368618
H	4.177088	-2.151245	-1.003474
H	4.776616	-0.507646	-0.778511
H	0.579549	-1.205726	-1.571342
H	1.711071	-1.115734	-2.910470
H	1.773151	-2.493704	-1.838253
H	0.142093	2.038388	-0.230541
H	-0.194470	0.423754	0.364465
H	-0.952273	2.999541	1.810600
H	-1.321116	1.374659	2.357581
H	3.797616	-3.486077	0.649399
H	-0.371924	-2.932262	0.562999
H	-2.220900	4.034562	0.004045
H	-2.922265	-0.056295	1.044523
H	2.571108	-5.791549	-0.170898
H	-4.212630	4.016036	-1.430873
H	-4.912047	-0.085618	-0.390578

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	1.734721
O2	C7	1.412172
O2	C9	1.408354
O3	C15	1.215058
N4	C8	1.484845
N4	C7	1.489585
N4	C15	1.333421
N5	C15	1.430119
N5	C18	1.372630
N5	C19	1.356526
N6	C19	1.302784
N6	C22	1.369358
C7	C11	1.520683
C7	C10	1.533439
C8	C9	1.526146
C8	C12	1.525729
C8	C13	1.521850
C9	H26	1.089943
C9	H27	1.095283
C10	C14	1.522584
C10	H29	1.089395
C10	H28	1.093993
C11	H30	1.090357
C11	H31	1.089857
C11	H32	1.087366
C12	H33	1.090414
C12	H34	1.087577
C12	H35	1.090050
C13	H37	1.091219
C13	H38	1.087995
C13	H36	1.090483
C14	C16	1.530247
C14	H39	1.092294
C14	H40	1.094591
C16	H41	1.092746
C16	C17	1.501238
C16	H42	1.092973
C17	C20	1.392073
C17	C21	1.392856
C18	C22	1.360802
C18	H43	1.076203
C19	H44	1.079167
C20	H45	1.083283
C20	C23	1.387390
C21	H46	1.083590
C21	C24	1.386723
C22	H47	1.078016
C23	H48	1.081484
C23	C25	1.385288
C24	H49	1.081459
C24	C25	1.385960

Solvation input


CPCM Dielectric	-0.03683572Eh
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	-1513.51070451	Eh
Nuclear Repulsion	2391.17695895	Eh
Electronic Energy	-3904.68766345	Eh
One Electron Energy	-6819.05323291	Eh
Two Electron Energy	2914.36556946	Eh
Potential Energy	-3021.68297489	Eh
Kinetic Energy	1508.17227039	Eh
Virial Ratio	2.00353967
Dispersion correction	-0.028729216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.31394	-31.13867	2.17527
y	-0.01602	1.49746	1.48144
z	3.27425	-4.21786	-0.94361
μ [Debye]			7.10652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51070451	Eh
Final Single Point Energy	-1513.53943372
CPCM Dielectric	-0.03683572	Eh
Nuclear Repulsion	2391.17695895	Eh
Dispersion correction	-0.028729216	Eh

Report data

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