oxpoconazole_CONF286_water

Title:	oxpoconazole_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435686
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_CONF286_water
Cl	-6.085881	0.672584	0.252500
O	2.912442	1.419239	0.719814
O	0.042211	-1.559081	0.668330
N	2.053747	-0.607674	0.219041
N	1.617376	-2.843306	-0.342615
N	1.618895	-4.577722	-1.697290
C	1.713641	0.695328	0.866921
C	3.361820	-0.514562	-0.481765
C	3.507291	1.007920	-0.487478
C	0.566733	1.389746	0.120280
C	1.454093	0.548182	2.355700
C	4.494946	-1.134609	0.329955
C	3.365439	-1.030113	-1.913710
C	0.290596	2.808741	0.601527
C	1.173432	-1.608157	0.225575
C	-0.790020	3.500153	-0.235616
C	-2.126200	2.819552	-0.139232
C	2.449324	-3.775068	0.227029
C	1.133307	-3.386676	-1.487632
C	-2.589681	1.982490	-1.150095
C	-2.919686	2.979456	0.995276
C	2.437048	-4.832678	-0.628650
C	-3.803719	1.318588	-1.040391
C	-4.135677	2.326630	1.124798
C	-4.566818	1.496638	0.101248
H	4.549865	1.323047	-0.496506
H	3.008449	1.450097	-1.358743
H	-0.334562	0.787703	0.226346
H	0.794049	1.413116	-0.950392
H	0.476886	0.117160	2.557011
H	1.487020	1.526251	2.835258
H	2.214805	-0.077113	2.822977
H	4.423519	-2.219005	0.372910
H	4.518823	-0.751900	1.350373
H	5.449429	-0.896568	-0.140782
H	4.217448	-0.587466	-2.432741
H	3.485931	-2.109614	-1.981840
H	2.465409	-0.738114	-2.455611
H	-0.023536	2.804311	1.648811
H	1.200308	3.409926	0.549834
H	-0.469366	3.538870	-1.279547
H	-0.882079	4.535038	0.101306
H	2.924429	-3.624749	1.180910
H	0.445857	-2.858039	-2.129067
H	-1.995688	1.840559	-2.044756
H	-2.587674	3.628274	1.797070
H	2.966364	-5.766001	-0.524453
H	-4.144484	0.671914	-1.837449
H	-4.738312	2.466605	2.011906

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	1.734789
O2	C7	1.408123
O2	C9	1.407332
O3	C15	1.215772
N4	C7	1.494401
N4	C8	1.486894
N4	C15	1.332653
N5	C18	1.372885
N5	C19	1.356701
N5	C15	1.430216
N6	C22	1.369806
N6	C19	1.303205
C7	C11	1.518381
C7	C10	1.534629
C8	C9	1.529427
C8	C13	1.521930
C8	C12	1.525556
C9	H26	1.089196
C9	H27	1.097026
C10	H28	1.089054
C10	H29	1.094786
C10	C14	1.523613
C11	H31	1.089807
C11	H32	1.089965
C11	H30	1.086848
C12	H35	1.090548
C12	H33	1.087594
C12	H34	1.090087
C13	H38	1.090401
C13	H37	1.088339
C13	H36	1.091443
C14	H40	1.091637
C14	H39	1.093390
C14	C16	1.531858
C16	H42	1.092235
C16	H41	1.092753
C16	C17	1.502626
C17	C20	1.391881
C17	C21	1.393663
C18	H43	1.076201
C18	C22	1.360469
C19	H44	1.078649
C20	H45	1.083231
C20	C23	1.388052
C21	H46	1.083545
C21	C24	1.386215
C22	H47	1.078019
C23	C25	1.384688
C23	H48	1.081485
C24	H49	1.081537
C24	C25	1.386515

Solvation input


CPCM Dielectric	-0.04021896Eh
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	-1513.51179671	Eh
Nuclear Repulsion	2397.53439709	Eh
Electronic Energy	-3911.04619380	Eh
One Electron Energy	-6832.32377727	Eh
Two Electron Energy	2921.27758347	Eh
Potential Energy	-3021.67539111	Eh
Kinetic Energy	1508.16359440	Eh
Virial Ratio	2.00354617
Dispersion correction	-0.028522328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.13487	-33.23070	2.90417
y	8.42480	-6.10004	2.32475
z	-0.38177	0.32276	-0.05901
μ [Debye]			9.45677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51179671	Eh
Final Single Point Energy	-1513.54031904
CPCM Dielectric	-0.04021896	Eh
Nuclear Repulsion	2397.53439709	Eh
Dispersion correction	-0.028522328	Eh

Report data

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