oxpoconazole_CONF385_water

Title:	oxpoconazole_CONF385_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435669
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_CONF385_water
Cl	-5.992999	1.651267	-1.998097
O	3.095249	1.561262	-0.215228
O	1.510799	-1.219415	2.397347
N	2.339798	-0.481649	0.419438
N	1.589917	-2.693518	0.673929
N	0.428386	-4.436601	-0.000648
C	2.632968	0.884441	0.934511
C	2.664030	-0.583495	-1.026050
C	2.639420	0.902563	-1.373367
C	1.399105	1.590253	1.513724
C	3.770332	0.877697	1.943791
C	4.062601	-1.151291	-1.246074
C	1.634082	-1.305902	-1.882289
C	0.129554	1.542594	0.674297
C	1.820296	-1.398634	1.235965
C	-1.064117	2.139168	1.422939
C	-2.320668	2.043112	0.607187
C	2.499940	-3.694704	0.444322
C	0.360990	-3.199811	0.403282
C	-2.741722	3.097726	-0.197414
C	-3.063387	0.864450	0.588655
C	1.759244	-4.757654	0.027306
C	-3.868621	2.988094	-0.999831
C	-4.191635	0.733584	-0.206340
C	-4.583855	1.801803	-0.997782
H	3.309581	1.137644	-2.200430
H	1.630061	1.221588	-1.655404
H	1.691653	2.632927	1.667807
H	1.191974	1.189442	2.505184
H	4.039336	1.903416	2.198128
H	4.653162	0.385117	1.536413
H	3.489104	0.374755	2.865752
H	4.306864	-1.117526	-2.308255
H	4.137167	-2.190079	-0.931519
H	4.821754	-0.579759	-0.711854
H	1.733916	-2.388986	-1.858875
H	0.613555	-1.031575	-1.613458
H	1.787212	-1.001499	-2.919067
H	0.262759	2.090755	-0.261034
H	-0.117477	0.512791	0.398206
H	-0.856337	3.182746	1.670753
H	-1.196165	1.609925	2.370243
H	3.553334	-3.578399	0.631622
H	-0.539537	-2.614599	0.509000
H	-2.184158	4.026434	-0.202461
H	-2.760778	0.028238	1.207904
H	2.115802	-5.737788	-0.245309
H	-4.181091	3.819926	-1.616301
H	-4.755410	-0.189374	-0.204651

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	1.734641
O2	C7	1.411981
O2	C9	1.408173
O3	C15	1.215202
N4	C7	1.489111
N4	C15	1.333214
N4	C8	1.484902
N5	C15	1.430274
N5	C18	1.372310
N5	C19	1.356408
N6	C19	1.302824
N6	C22	1.369321
C7	C11	1.520621
C7	C10	1.534952
C8	C12	1.525386
C8	C13	1.521779
C8	C9	1.526304
C9	H26	1.090143
C9	H27	1.095503
C10	C14	1.522718
C10	H29	1.089287
C10	H28	1.093844
C11	H30	1.090482
C11	H31	1.089945
C11	H32	1.087222
C12	H35	1.090116
C12	H34	1.087927
C12	H33	1.090428
C13	H38	1.091338
C13	H36	1.087927
C13	H37	1.090413
C14	H40	1.094415
C14	C16	1.530103
C14	H39	1.092277
C16	H42	1.093124
C16	H41	1.092538
C16	C17	1.501199
C17	C20	1.391718
C17	C21	1.393276
C18	H43	1.076219
C18	C22	1.361027
C19	H44	1.079166
C20	H45	1.083237
C20	C23	1.387730
C21	H46	1.083648
C21	C24	1.386393
C22	H47	1.078014
C23	H48	1.081488
C23	C25	1.385226
C24	H49	1.081525
C24	C25	1.386113

Solvation input


CPCM Dielectric	-0.03724638Eh
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	-1513.51076249	Eh
Nuclear Repulsion	2402.92940132	Eh
Electronic Energy	-3916.44016381	Eh
One Electron Energy	-6842.58006114	Eh
Two Electron Energy	2926.13989733	Eh
Potential Energy	-3021.67952909	Eh
Kinetic Energy	1508.16876660	Eh
Virial Ratio	2.00354204
Dispersion correction	-0.029000774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.71376	-31.37727	2.33649
y	1.10920	0.35875	1.46795
z	3.34624	-4.28336	-0.93712
μ [Debye]			7.40716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51076249	Eh
Final Single Point Energy	-1513.53976327
CPCM Dielectric	-0.03724638	Eh
Nuclear Repulsion	2402.92940132	Eh
Dispersion correction	-0.029000774	Eh

Report data

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