oxpoconazole_CONF34_water

Title:	oxpoconazole_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211870
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_CONF34_water
Cl	-5.316502	-0.920064	0.059149
O	3.108916	1.575383	0.620180
O	2.286042	-1.981692	-1.886327
N	2.583293	-0.438532	-0.247752
N	0.605701	-1.696927	-0.390033
N	-0.933032	-2.617844	0.886962
C	2.056654	0.639126	0.656353
C	4.003086	-0.177759	-0.588355
C	4.315373	0.860897	0.483553
C	0.815256	1.314584	0.083155
C	1.852315	0.155224	2.090579
C	4.888931	-1.401549	-0.419539
C	4.156795	0.440979	-1.976324
C	0.364772	2.550714	0.853044
C	1.894648	-1.372440	-0.910251
C	-0.896902	3.165681	0.238207
C	-2.042457	2.193529	0.181957
C	-0.573926	-1.626560	-1.093424
C	0.329636	-2.315069	0.788345
C	-2.487039	1.669620	-1.027629
C	-2.649407	1.745696	1.353924
C	-1.509140	-2.174734	-0.274946
C	-3.500964	0.723591	-1.077931
C	-3.659134	0.797111	1.326537
C	-4.074113	0.292031	0.104523
H	4.616141	0.386919	1.426808
H	5.103933	1.549372	0.180903
H	-0.009753	0.603563	0.079338
H	1.008592	1.580198	-0.961125
H	1.864731	1.010144	2.766517
H	2.637343	-0.530556	2.409109
H	0.893811	-0.342073	2.223531
H	4.711860	-1.893468	0.537857
H	5.933737	-1.086670	-0.439937
H	4.754124	-2.130755	-1.215188
H	5.201225	0.711960	-2.136807
H	3.870424	-0.248870	-2.766290
H	3.558512	1.347206	-2.078279
H	0.160027	2.292555	1.895192
H	1.149170	3.309217	0.866662
H	-0.672606	3.526099	-0.768412
H	-1.179559	4.041231	0.827568
H	-0.638638	-1.168025	-2.065393
H	1.096833	-2.559321	1.505428
H	-2.030693	1.995954	-1.954187
H	-2.327281	2.135956	2.312143
H	-2.566113	-2.274577	-0.458779
H	-3.826237	0.323445	-2.028562
H	-4.113963	0.458331	2.247420

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	1.736307
O2	C7	1.408950
O2	C9	1.408792
O3	C15	1.215361
N4	C7	1.502032
N4	C8	1.483181
N4	C15	1.336159
N5	C15	1.427341
N5	C18	1.375220
N5	C19	1.359002
N6	C22	1.370502
N6	C19	1.302201
C7	C11	1.527390
C7	C10	1.525080
C8	C13	1.527390
C8	C9	1.524899
C8	C12	1.520159
C9	H26	1.097655
C9	H27	1.089689
C10	C14	1.524363
C10	H29	1.094738
C10	H28	1.089131
C11	H31	1.089965
C11	H30	1.089924
C11	H32	1.087985
C12	H34	1.091414
C12	H33	1.090846
C12	H35	1.087645
C13	H36	1.090880
C13	H38	1.090681
C13	H37	1.087174
C14	C16	1.532328
C14	H39	1.092995
C14	H40	1.091234
C16	C17	1.503509
C16	H42	1.092625
C16	H41	1.092470
C17	C21	1.393718
C17	C20	1.391126
C18	C22	1.358317
C18	H43	1.076646
C19	H44	1.078174
C20	C23	1.387640
C20	H45	1.083169
C21	C24	1.385681
C21	H46	1.083629
C22	H47	1.077476
C23	C25	1.383091
C23	H48	1.081489
C24	C25	1.385869
C24	H49	1.081511

Solvation input


CPCM Dielectric	-0.03717961Eh
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	-1513.51025306	Eh
Nuclear Repulsion	2504.22376325	Eh
Electronic Energy	-4017.73401631	Eh
One Electron Energy	-7045.73525915	Eh
Two Electron Energy	3028.00124284	Eh
Potential Energy	-3021.67899688	Eh
Kinetic Energy	1508.16874381	Eh
Virial Ratio	2.00354172
Dispersion correction	-0.032289532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.71808	-32.39821	2.31987
y	13.59324	-11.16940	2.42384
z	2.32044	-1.71633	0.60411
μ [Debye]			8.66516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51025306	Eh
Final Single Point Energy	-1513.54254259
CPCM Dielectric	-0.03717961	Eh
Nuclear Repulsion	2504.22376325	Eh
Dispersion correction	-0.032289532	Eh

Report data

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