oxpoconazole_CONF382_water

Title:	oxpoconazole_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435671
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_CONF382_water
Cl	-6.003352	1.719806	-2.017050
O	3.052509	1.559902	-0.226302
O	1.535690	-1.246220	2.403245
N	2.327765	-0.492239	0.416109
N	1.631298	-2.720017	0.679759
N	0.509523	-4.497299	0.028052
C	2.611201	0.877533	0.928682
C	2.639657	-0.591585	-1.033200
C	2.598229	0.894219	-1.380936
C	1.376912	1.568986	1.522342
C	3.761263	0.882908	1.922972
C	4.039688	-1.148732	-1.267389
C	1.607499	-1.322737	-1.878737
C	0.106229	1.527638	0.684077
C	1.837225	-1.418678	1.238580
C	-1.090196	2.107326	1.441745
C	-2.343034	2.034510	0.617268
C	2.563736	-3.702910	0.462347
C	0.414381	-3.256892	0.416346
C	-2.754113	3.108421	-0.167006
C	-3.092842	0.861229	0.569429
C	1.847534	-4.786347	0.055102
C	-3.877093	3.022784	-0.977855
C	-4.217551	0.754025	-0.234471
C	-4.598911	1.840876	-1.005276
H	3.263031	1.134275	-2.211214
H	1.584678	1.203520	-1.659564
H	1.665287	2.610878	1.689968
H	1.175012	1.153935	2.509145
H	4.642634	0.395920	1.505518
H	3.497247	0.382205	2.851280
H	4.025909	1.912016	2.168670
H	4.273665	-1.108348	-2.331746
H	4.123957	-2.188626	-0.958990
H	4.799967	-0.574581	-0.737694
H	1.717152	-2.404894	-1.858208
H	0.587372	-1.057734	-1.599278
H	1.747047	-1.015282	-2.916664
H	0.237673	2.090088	-0.243050
H	-0.135708	0.500646	0.393183
H	-0.882573	3.144249	1.716472
H	-1.227922	1.555157	2.375073
H	3.614349	-3.559335	0.646665
H	-0.498988	-2.691054	0.516336
H	-2.192448	4.034484	-0.148671
H	-2.800046	0.009896	1.172486
H	2.227996	-5.760634	-0.206213
H	-4.180863	3.869750	-1.577822
H	-4.786174	-0.165699	-0.255141

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	1.735165
O2	C7	1.412221
O2	C9	1.408078
O3	C15	1.215364
N4	C8	1.485814
N4	C7	1.489746
N4	C15	1.332433
N5	C15	1.431143
N5	C18	1.372147
N5	C19	1.355916
N6	C19	1.303240
N6	C22	1.369143
C7	C11	1.520291
C7	C10	1.534278
C8	C9	1.526516
C8	C12	1.524908
C8	C13	1.521468
C9	H27	1.095713
C9	H26	1.090390
C10	C14	1.522837
C10	H29	1.089409
C10	H28	1.093982
C11	H32	1.090627
C11	H30	1.090064
C11	H31	1.087274
C12	H33	1.090519
C12	H34	1.087930
C12	H35	1.090069
C13	H38	1.091464
C13	H36	1.087892
C13	H37	1.090405
C14	H40	1.094470
C14	C16	1.530206
C14	H39	1.092333
C16	H42	1.093142
C16	H41	1.092608
C16	C17	1.501555
C17	C20	1.391890
C17	C21	1.393230
C18	C22	1.361113
C18	H43	1.076278
C19	H44	1.079080
C20	H45	1.083234
C20	C23	1.387766
C21	H46	1.083594
C21	C24	1.386621
C22	H47	1.078087
C23	H48	1.081475
C23	C25	1.385164
C24	H49	1.081504
C24	C25	1.385937

Solvation input


CPCM Dielectric	-0.03749230Eh
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	-1513.51094056	Eh
Nuclear Repulsion	2399.94390253	Eh
Electronic Energy	-3913.45484309	Eh
One Electron Energy	-6836.59263061	Eh
Two Electron Energy	2923.13778752	Eh
Potential Energy	-3021.67511314	Eh
Kinetic Energy	1508.16417258	Eh
Virial Ratio	2.00354522
Dispersion correction	-0.028932025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.51649	-31.22459	2.29190
y	0.87677	0.61895	1.49572
z	3.36434	-4.31558	-0.95125
μ [Debye]			7.36457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51094056	Eh
Final Single Point Energy	-1513.53987258
CPCM Dielectric	-0.0374923	Eh
Nuclear Repulsion	2399.94390253	Eh
Dispersion correction	-0.028932025	Eh

Report data

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