oxpoconazole_CONF377_water

Title:	oxpoconazole_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435675
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_CONF377_water
Cl	-5.964143	1.946934	-2.166213
O	3.014244	1.516282	-0.154325
O	1.432597	-1.326821	2.399092
N	2.300326	-0.550374	0.451406
N	1.654939	-2.795437	0.683373
N	2.139603	-4.860384	0.098409
C	2.558522	0.817134	0.984833
C	2.627907	-0.625577	-0.996749
C	2.572343	0.865017	-1.322227
C	1.310904	1.494809	1.565479
C	3.690037	0.816657	1.999770
C	4.036259	-1.159311	-1.235074
C	1.608229	-1.356570	-1.857313
C	0.057569	1.474622	0.700965
C	1.792182	-1.489091	1.249468
C	-1.150757	2.041139	1.449633
C	-2.379168	2.037314	0.586260
C	0.457078	-3.411847	0.419968
C	2.630533	-3.716943	0.487394
C	-2.740033	3.158569	-0.155755
C	-3.155332	0.887611	0.458551
C	0.783638	-4.677039	0.043508
C	-3.839589	3.142150	-1.002005
C	-4.257426	0.849309	-0.382376
C	-4.588790	1.981995	-1.108990
H	3.238756	1.125794	-2.145262
H	1.556639	1.167678	-1.601292
H	1.595684	2.533286	1.759200
H	1.088791	1.060831	2.539353
H	3.412732	0.297167	2.914107
H	3.940889	1.843411	2.268912
H	4.583170	0.344243	1.590451
H	4.280260	-1.074357	-2.294517
H	4.131031	-2.210083	-0.970121
H	4.784863	-0.598562	-0.675313
H	1.747381	-1.033418	-2.890503
H	1.726208	-2.437747	-1.849938
H	0.584195	-1.108198	-1.576488
H	0.209091	2.060053	-0.208654
H	-0.181028	0.455642	0.380281
H	-0.930796	3.059221	1.780164
H	-1.327172	1.448221	2.350882
H	-0.488021	-2.901853	0.500688
H	3.668586	-3.509077	0.690990
H	-2.156448	4.067575	-0.074802
H	-2.901886	0.000312	1.026486
H	0.113109	-5.463389	-0.263303
H	-4.104446	4.025285	-1.567242
H	-4.847686	-0.053054	-0.465828

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	1.735092
O2	C7	1.412151
O2	C9	1.408339
O3	C15	1.215429
N4	C7	1.490398
N4	C15	1.332780
N4	C8	1.486646
N5	C15	1.430328
N5	C19	1.356232
N5	C18	1.372667
N6	C19	1.303756
N6	C22	1.369405
C7	C11	1.520008
C7	C10	1.533931
C8	C12	1.524836
C8	C13	1.521402
C8	C9	1.526726
C9	H26	1.090641
C9	H27	1.095963
C10	C14	1.522708
C10	H29	1.089083
C10	H28	1.094103
C11	H31	1.090682
C11	H32	1.090139
C11	H30	1.087557
C12	H35	1.090037
C12	H34	1.087798
C12	H33	1.090492
C13	H36	1.091454
C13	H37	1.087620
C13	H38	1.090503
C14	C16	1.530195
C14	H39	1.092289
C14	H40	1.094572
C16	H41	1.092760
C16	C17	1.501473
C16	H42	1.093126
C17	C20	1.392129
C17	C21	1.393039
C18	H43	1.076950
C18	C22	1.359807
C19	H44	1.078060
C20	H45	1.083244
C20	C23	1.387599
C21	H46	1.083552
C21	C24	1.386808
C22	H47	1.078002
C23	H48	1.081466
C23	C25	1.385174
C24	H49	1.081494
C24	C25	1.385910

Solvation input


CPCM Dielectric	-0.03721783Eh
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	-1513.51110613	Eh
Nuclear Repulsion	2394.14824343	Eh
Electronic Energy	-3907.65934956	Eh
One Electron Energy	-6824.88083325	Eh
Two Electron Energy	2917.22148369	Eh
Potential Energy	-3021.67557987	Eh
Kinetic Energy	1508.16447374	Eh
Virial Ratio	2.00354513
Dispersion correction	-0.028804771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.76191	-29.76482	0.99709
y	0.37911	1.32760	1.70671
z	4.07511	-5.04466	-0.96955
μ [Debye]			5.59605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51110613	Eh
Final Single Point Energy	-1513.5399109
CPCM Dielectric	-0.03721783	Eh
Nuclear Repulsion	2394.14824343	Eh
Dispersion correction	-0.028804771	Eh

Report data

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