oxpoconazole_CONF87_octanol

Title:	oxpoconazole_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211958
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_CONF87_octanol
Cl	-4.544051	1.810080	-2.972356
O	2.412946	1.415656	0.414636
O	2.547473	-2.766810	-1.022826
N	2.041992	-0.712860	-0.202619
N	1.488542	-2.663053	0.983774
N	-0.065859	-3.611365	2.220637
C	1.829399	0.245048	0.928779
C	2.460650	0.015748	-1.424116
C	2.164932	1.444103	-0.968927
C	0.332211	0.460396	1.194274
C	2.602094	-0.112759	2.186053
C	3.954685	-0.142408	-1.699763
C	1.624994	-0.345962	-2.642324
C	0.004061	1.739280	1.953941
C	2.082560	-2.047675	-0.164808
C	-1.499204	1.870220	2.223727
C	-2.310355	1.870357	0.958427
C	2.143973	-3.484780	1.867673
C	0.156937	-2.801053	1.227908
C	-2.294774	2.973916	0.107801
C	-3.042025	0.752922	0.567777
C	1.166981	-4.037717	2.635386
C	-2.978921	2.966265	-1.097463
C	-3.732952	0.723923	-0.635425
C	-3.691964	1.834280	-1.461438
H	2.826695	2.175261	-1.432755
H	1.130361	1.737280	-1.192170
H	-0.048152	-0.386935	1.765685
H	-0.208189	0.452704	0.244496
H	2.661776	0.764451	2.830212
H	3.621265	-0.420308	1.951536
H	2.121580	-0.898525	2.762853
H	4.554058	0.175183	-0.845420
H	4.234480	0.479368	-2.551617
H	4.220416	-1.168919	-1.941128
H	1.805979	0.385332	-3.431559
H	1.873909	-1.326239	-3.042450
H	0.558796	-0.327410	-2.413806
H	0.526586	1.760400	2.913490
H	0.344985	2.613695	1.395336
H	-1.674849	2.795639	2.777484
H	-1.826654	1.053283	2.871625
H	3.217126	-3.574746	1.884555
H	-0.591836	-2.308563	0.627150
H	-1.737973	3.861539	0.385157
H	-3.073700	-0.120416	1.208669
H	1.285709	-4.716853	3.464950
H	-2.954985	3.834167	-1.742766
H	-4.292445	-0.156942	-0.920411

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	1.734794
O2	C9	1.405904
O2	C7	1.405416
O3	C15	1.212227
N4	C7	1.497613
N4	C8	1.482632
N4	C15	1.335967
N5	C15	1.432057
N5	C18	1.373354
N5	C19	1.360815
N6	C22	1.368827
N6	C19	1.300675
C7	C10	1.535719
C7	C11	1.518493
C8	C9	1.528020
C8	C12	1.527460
C8	C13	1.520916
C9	H27	1.098238
C9	H26	1.089798
C10	C14	1.523260
C10	H29	1.092781
C10	H28	1.090484
C11	H31	1.090089
C11	H30	1.089954
C11	H32	1.086748
C12	H34	1.091121
C12	H33	1.090878
C12	H35	1.087472
C13	H36	1.091072
C13	H38	1.090570
C13	H37	1.087659
C14	C16	1.532885
C14	H39	1.092800
C14	H40	1.092186
C16	C17	1.502980
C16	H42	1.092878
C16	H41	1.092657
C17	C20	1.393431
C17	C21	1.391621
C18	C22	1.360013
C18	H43	1.077050
C19	H44	1.078943
C20	C23	1.385921
C20	H45	1.083895
C21	C24	1.387774
C21	H46	1.083727
C22	H47	1.078656
C23	C25	1.386470
C23	H48	1.081778
C24	C25	1.384511
C24	H49	1.081745

Solvation input


CPCM Dielectric	-0.03000396Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52115529	Eh
Nuclear Repulsion	2446.42314933	Eh
Electronic Energy	-3959.94430462	Eh
One Electron Energy	-6929.45592677	Eh
Two Electron Energy	2969.51162215	Eh
Potential Energy	-3021.68904693	Eh
Kinetic Energy	1508.16789164	Eh
Virial Ratio	2.00354951
Dispersion correction	-0.029695850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.78198	-22.70831	1.07367
y	3.86620	-1.67416	2.19203
z	10.88011	-10.37856	0.50155
μ [Debye]			6.33379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52115529	Eh
Final Single Point Energy	-1513.55085114
CPCM Dielectric	-0.03000396	Eh
Nuclear Repulsion	2446.42314933	Eh
Dispersion correction	-0.029695850	Eh

Report data

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