oxpoconazole_CONF252_water

Title:	oxpoconazole_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211905
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_CONF252_water
Cl	-6.542852	4.530043	0.970465
O	1.727233	0.776287	0.955749
O	1.001923	-3.147780	-0.133355
N	2.235601	-1.259975	0.132730
N	3.221022	-3.259390	-0.592922
N	5.065776	-4.452648	-0.458308
C	1.108300	-0.463297	0.703335
C	3.395579	-0.378150	-0.171268
C	2.688902	0.973976	-0.053287
C	-0.026332	-0.295595	-0.317235
C	0.634815	-1.020037	2.033965
C	4.494899	-0.466329	0.883407
C	3.964276	-0.544122	-1.572560
C	-1.127862	0.650903	0.145906
C	2.056035	-2.543794	-0.180156
C	-2.178223	0.852611	-0.947476
C	-3.281551	1.766385	-0.498703
C	3.389752	-3.847924	-1.821986
C	4.249680	-3.672207	0.191225
C	-4.422033	1.261819	0.120575
C	-3.169948	3.146837	-0.645327
C	4.543993	-4.558750	-1.720990
C	-5.427966	2.101221	0.576577
C	-4.163789	4.003856	-0.196415
C	-5.288478	3.469813	0.411985
H	3.367666	1.769220	0.252037
H	2.228659	1.266868	-1.004906
H	-0.462813	-1.269865	-0.533655
H	0.387576	0.069553	-1.262203
H	1.480622	-1.269022	2.674912
H	0.023081	-1.908975	1.903392
H	0.030450	-0.277300	2.553903
H	4.098190	-0.361549	1.893184
H	5.213499	0.337463	0.720395
H	5.049485	-1.399922	0.827974
H	3.177317	-0.637648	-2.321584
H	4.545558	0.346596	-1.816549
H	4.637593	-1.394221	-1.663332
H	-1.620339	0.253743	1.037387
H	-0.709488	1.621304	0.423368
H	-2.594162	-0.116754	-1.233404
H	-1.696909	1.263340	-1.838673
H	2.706851	-3.685412	-2.638447
H	4.317839	-3.413701	1.235533
H	-4.535777	0.192103	0.248424
H	-2.293713	3.567483	-1.123874
H	5.026685	-5.140767	-2.489227
H	-6.308387	1.688909	1.050420
H	-4.060095	5.072752	-0.324451

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	1.734774
O2	C7	1.408318
O2	C9	1.407850
O3	C15	1.215788
N4	C7	1.493685
N4	C8	1.488482
N4	C15	1.333541
N5	C15	1.428162
N5	C18	1.373113
N5	C19	1.357734
N6	C22	1.370358
N6	C19	1.302687
C7	C10	1.535277
C7	C11	1.518132
C8	C9	1.530215
C8	C12	1.525981
C8	C13	1.521375
C9	H27	1.096899
C9	H26	1.089200
C10	C14	1.524377
C10	H29	1.094357
C10	H28	1.089291
C11	H30	1.090044
C11	H32	1.089610
C11	H31	1.086958
C12	H34	1.090431
C12	H33	1.089957
C12	H35	1.087306
C13	H37	1.091237
C13	H36	1.090453
C13	H38	1.088239
C14	C16	1.529519
C14	H39	1.093164
C14	H40	1.092566
C16	C17	1.501237
C16	H42	1.092975
C16	H41	1.092899
C17	C21	1.392696
C17	C20	1.392405
C18	C22	1.359318
C18	H43	1.076742
C19	H44	1.077984
C20	C23	1.387240
C20	H45	1.083317
C21	C24	1.386984
C21	H46	1.083392
C22	H47	1.077926
C23	C25	1.385493
C23	H48	1.081513
C24	C25	1.385741
C24	H49	1.081519

Solvation input


CPCM Dielectric	-0.03851846Eh
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	-1513.51262774	Eh
Nuclear Repulsion	2305.79307192	Eh
Electronic Energy	-3819.30569967	Eh
One Electron Energy	-6648.29560260	Eh
Two Electron Energy	2828.98990294	Eh
Potential Energy	-3021.68073272	Eh
Kinetic Energy	1508.16810498	Eh
Virial Ratio	2.00354372
Dispersion correction	-0.027196011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.61276	-28.67754	0.93523
y	-9.30775	10.97429	1.66654
z	-4.19068	3.24250	-0.94817
μ [Debye]			5.42247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51262774	Eh
Final Single Point Energy	-1513.53982375
CPCM Dielectric	-0.03851846	Eh
Nuclear Repulsion	2305.79307192	Eh
Dispersion correction	-0.027196011	Eh

Report data

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