oxpoconazole_CONF191_octanol

Title:	oxpoconazole_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212153
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_CONF191_octanol
Cl	-4.271987	1.911282	-3.150695
O	2.139884	1.509162	0.299627
O	1.575888	-2.603550	-1.259442
N	2.101645	-0.708424	-0.127918
N	1.194822	-2.578535	0.975870
N	1.290124	-3.737152	2.844556
C	1.806906	0.302003	0.942564
C	2.693846	-0.041929	-1.311857
C	3.150423	1.246645	-0.641760
C	0.315742	0.356946	1.271054
C	2.686010	0.133037	2.175919
C	3.881515	-0.792216	-1.894400
C	1.640665	0.260658	-2.377309
C	-0.111836	1.578066	2.077100
C	1.634649	-1.958168	-0.234997
C	-1.633836	1.630168	2.255490
C	-2.354932	1.712597	0.939192
C	-0.057290	-3.112101	1.166314
C	1.970112	-3.009602	2.007937
C	-2.307776	2.880617	0.180730
C	-3.022573	0.613492	0.407578
C	0.019915	-3.799158	2.336781
C	-2.895579	2.952764	-1.071982
C	-3.618205	0.664396	-0.845075
C	-3.544362	1.836672	-1.577978
H	4.131205	1.122841	-0.164093
H	3.214506	2.083961	-1.336465
H	0.025857	-0.536562	1.825578
H	-0.232505	0.333803	0.325300
H	2.355541	-0.682032	2.815081
H	2.646307	1.043219	2.774610
H	3.728679	-0.043787	1.910374
H	4.440144	-0.119359	-2.547713
H	3.582754	-1.651329	-2.490464
H	4.561516	-1.131764	-1.112025
H	0.818103	0.852949	-1.973503
H	2.091958	0.833769	-3.188787
H	1.225906	-0.648192	-2.808158
H	0.348956	1.562317	3.067650
H	0.220353	2.496897	1.589808
H	-1.883293	2.497033	2.872213
H	-1.969685	0.748845	2.807707
H	-0.870888	-2.934203	0.483001
H	3.022660	-2.782385	2.072260
H	-1.799073	3.755459	0.568902
H	-3.075455	-0.308979	0.973941
H	-0.769944	-4.333264	2.841225
H	-2.845283	3.868526	-1.645770
H	-4.126541	-0.204112	-1.242052

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	1.734487
O2	C7	1.407649
O2	C9	1.405814
O3	C15	1.212212
N4	C7	1.501255
N4	C8	1.482103
N4	C15	1.338436
N5	C15	1.429861
N5	C18	1.374317
N5	C19	1.360903
N6	C22	1.369347
N6	C19	1.300632
C7	C10	1.527905
C7	C11	1.523988
C8	C13	1.528377
C8	C9	1.522470
C8	C12	1.520804
C9	H26	1.097919
C9	H27	1.089871
C10	C14	1.524358
C10	H29	1.093417
C10	H28	1.090819
C11	H32	1.090385
C11	H31	1.090155
C11	H30	1.087233
C12	H33	1.091614
C12	H35	1.090782
C12	H34	1.087486
C13	H37	1.091154
C13	H36	1.091089
C13	H38	1.087963
C14	C16	1.533304
C14	H39	1.092596
C14	H40	1.091812
C16	C17	1.503135
C16	H42	1.092917
C16	H41	1.092717
C17	C20	1.393470
C17	C21	1.391542
C18	C22	1.359412
C18	H43	1.077268
C19	H44	1.078713
C20	C23	1.385642
C20	H45	1.083884
C21	C24	1.387987
C21	H46	1.083751
C22	H47	1.078708
C23	C25	1.386583
C23	H48	1.081842
C24	C25	1.384497
C24	H49	1.081805

Solvation input


CPCM Dielectric	-0.03047036Eh
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	-1513.52055032	Eh
Nuclear Repulsion	2455.17633453	Eh
Electronic Energy	-3968.69688485	Eh
One Electron Energy	-6947.24538806	Eh
Two Electron Energy	2978.54850321	Eh
Potential Energy	-3021.68395142	Eh
Kinetic Energy	1508.16340111	Eh
Virial Ratio	2.00355210
Dispersion correction	-0.029495789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.82677	-22.76044	1.06633
y	2.88846	-0.85852	2.02994
z	11.96449	-11.48006	0.48442
μ [Debye]			5.95692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52055032	Eh
Final Single Point Energy	-1513.55004611
CPCM Dielectric	-0.03047036	Eh
Nuclear Repulsion	2455.17633453	Eh
Dispersion correction	-0.029495789	Eh

Report data

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