oxpoconazole_CONF59_water

Title:	oxpoconazole_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435656
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_CONF59_water
Cl	-5.266516	-0.764687	-0.240133
O	3.152768	1.322363	0.950753
O	2.586990	-2.447825	-1.341449
N	2.513697	-0.422456	-0.326433
N	0.690810	-1.905756	-0.211996
N	-0.914190	-3.001106	0.822911
C	2.010008	0.533904	0.710926
C	3.836558	0.014774	-0.833726
C	3.860435	1.430063	-0.262683
C	0.869045	1.383863	0.150961
C	1.652561	-0.130239	2.031336
C	4.966645	-0.816830	-0.231956
C	3.915955	0.056644	-2.351731
C	0.410084	2.511412	1.065179
C	2.017652	-1.611763	-0.668485
C	-0.819587	3.227572	0.494951
C	-1.976527	2.287313	0.299887
C	-0.490587	-1.485419	-0.776235
C	0.374403	-2.833231	0.726594
C	-2.361198	1.866643	-0.969583
C	-2.645666	1.752666	1.398937
C	-1.463256	-2.170289	-0.117691
C	-3.376516	0.937231	-1.147931
C	-3.660388	0.821841	1.243822
C	-4.015574	0.421362	-0.034403
H	4.871720	1.778412	-0.054480
H	3.385715	2.145466	-0.945875
H	0.020891	0.726506	-0.033127
H	1.153104	1.794980	-0.822738
H	1.692217	0.611903	2.828196
H	2.359946	-0.920284	2.282994
H	0.645783	-0.541350	2.033008
H	4.939313	-0.795409	0.858228
H	5.927039	-0.408987	-0.549698
H	4.925601	-1.854292	-0.555415
H	3.038324	0.539570	-2.782836
H	4.790015	0.641557	-2.642890
H	4.022605	-0.930485	-2.793290
H	0.158829	2.122956	2.055469
H	1.208727	3.241336	1.210123
H	-0.561513	3.695870	-0.457784
H	-1.103326	4.034287	1.174613
H	-0.526637	-0.783624	-1.591741
H	1.126807	-3.333567	1.315322
H	-1.855285	2.262038	-1.842011
H	-2.369617	2.060348	2.400545
H	-2.527884	-2.113167	-0.274039
H	-3.656049	0.619223	-2.143112
H	-4.165486	0.415791	2.109611

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	1.736057
O2	C7	1.408930
O2	C9	1.408836
O3	C15	1.214918
N4	C15	1.333233
N4	C8	1.482726
N4	C7	1.498146
N5	C15	1.433640
N5	C18	1.375045
N5	C19	1.356936
N6	C19	1.303047
N6	C22	1.369840
C7	C10	1.528983
C7	C11	1.520637
C8	C13	1.520656
C8	C12	1.526692
C8	C9	1.526337
C9	H26	1.089676
C9	H27	1.097229
C10	H29	1.094439
C10	C14	1.522434
C10	H28	1.088748
C11	H31	1.089907
C11	H30	1.089648
C11	H32	1.087482
C12	H33	1.090737
C12	H34	1.090712
C12	H35	1.087491
C13	H37	1.091273
C13	H36	1.090553
C13	H38	1.086633
C14	C16	1.533015
C14	H39	1.093024
C14	H40	1.091617
C16	H42	1.092354
C16	C17	1.503545
C16	H41	1.092524
C17	C20	1.391578
C17	C21	1.393379
C18	C22	1.359710
C18	H43	1.076506
C19	H44	1.078447
C20	C23	1.387979
C20	H45	1.083243
C21	C24	1.385697
C21	H46	1.083554
C22	H47	1.077562
C23	C25	1.383640
C23	H48	1.081505
C24	C25	1.385785
C24	H49	1.081476

Solvation input


CPCM Dielectric	-0.03842650Eh
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	-1513.51038675	Eh
Nuclear Repulsion	2501.09038124	Eh
Electronic Energy	-4014.60076799	Eh
One Electron Energy	-7039.05556200	Eh
Two Electron Energy	3024.45479401	Eh
Potential Energy	-3021.68866758	Eh
Kinetic Energy	1508.17828083	Eh
Virial Ratio	2.00353546
Dispersion correction	-0.032312691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.83785	-30.93256	1.90529
y	15.42364	-12.06159	3.36205
z	1.12219	-1.32813	-0.20594
μ [Debye]			9.83642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51038675	Eh
Final Single Point Energy	-1513.54269944
CPCM Dielectric	-0.0384265	Eh
Nuclear Repulsion	2501.09038124	Eh
Dispersion correction	-0.032312691	Eh

Report data

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