oxpoconazole_CONF218_octanol

Title:	oxpoconazole_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212130
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_CONF218_octanol
Cl	-4.253085	2.245904	-3.172166
O	2.033247	1.467715	0.294548
O	1.427654	-2.653391	-1.225542
N	2.009807	-0.751870	-0.127612
N	1.273509	-2.655099	1.037532
N	1.636758	-3.803877	2.880074
C	1.710760	0.258842	0.940897
C	2.542262	-0.079998	-1.335394
C	3.011861	1.212000	-0.680907
C	0.217310	0.298451	1.261867
C	2.585212	0.108453	2.180461
C	3.713915	-0.821570	-1.959297
C	1.450335	0.212339	-2.363391
C	-0.210303	1.484624	2.118485
C	1.564937	-2.013362	-0.205733
C	-1.734705	1.568805	2.257416
C	-2.419582	1.749152	0.931249
C	0.095939	-3.301503	1.331304
C	2.172187	-3.017421	1.994498
C	-2.308192	2.951948	0.236420
C	-3.123831	0.709929	0.331180
C	0.337393	-3.979949	2.483910
C	-2.869399	3.114936	-1.020024
C	-3.694360	0.852304	-0.926210
C	-3.556943	2.056712	-1.594525
H	4.009506	1.094694	-0.238186
H	3.044571	2.049730	-1.377268
H	-0.075564	-0.621123	1.771943
H	-0.323678	0.318502	0.311897
H	2.230326	-0.669184	2.852054
H	2.573452	1.042502	2.741532
H	3.621761	-0.108250	1.922669
H	4.222010	-0.156600	-2.660240
H	3.404169	-1.703375	-2.515158
H	4.440890	-1.123555	-1.204727
H	0.648871	0.820251	-1.941555
H	1.875172	0.765510	-3.202067
H	1.011642	-0.700574	-2.759977
H	0.221010	1.406294	3.119232
H	0.159235	2.418841	1.690315
H	-1.977645	2.405616	2.916872
H	-2.109744	0.667355	2.748238
H	-0.787050	-3.200265	0.722571
H	3.200902	-2.694346	1.968946
H	-1.770572	3.782967	0.678116
H	-3.227005	-0.237631	0.846613
H	-0.354396	-4.583099	3.050723
H	-2.769745	4.056600	-1.543191
H	-4.232907	0.028742	-1.375668

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	1.734750
O2	C7	1.408240
O2	C9	1.405200
O3	C15	1.211814
N4	C7	1.500893
N4	C8	1.481100
N4	C15	1.339916
N5	C15	1.429148
N5	C18	1.375068
N5	C19	1.361868
N6	C22	1.369780
N6	C19	1.299785
C7	C10	1.528065
C7	C11	1.524402
C8	C13	1.527921
C8	C9	1.522542
C8	C12	1.520511
C9	H26	1.097751
C9	H27	1.089853
C10	C14	1.524354
C10	H29	1.093395
C10	H28	1.091590
C11	H32	1.089886
C11	H31	1.089673
C11	H30	1.087061
C12	H33	1.091635
C12	H35	1.090442
C12	H34	1.087430
C13	H37	1.090808
C13	H36	1.090801
C13	H38	1.087723
C14	C16	1.533033
C14	H39	1.092548
C14	H40	1.092085
C16	C17	1.503430
C16	H42	1.092782
C16	H41	1.092774
C17	C20	1.393525
C17	C21	1.391414
C18	C22	1.359077
C18	H43	1.077253
C19	H44	1.078557
C20	C23	1.385702
C20	H45	1.083846
C21	C24	1.388094
C21	H46	1.083599
C22	H47	1.078721
C23	C25	1.386581
C23	H48	1.081834
C24	C25	1.384242
C24	H49	1.081804

Solvation input


CPCM Dielectric	-0.03028229Eh
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	-1513.52080139	Eh
Nuclear Repulsion	2447.52403801	Eh
Electronic Energy	-3961.04483941	Eh
One Electron Energy	-6931.95195716	Eh
Two Electron Energy	2970.90711776	Eh
Potential Energy	-3021.68535887	Eh
Kinetic Energy	1508.16455748	Eh
Virial Ratio	2.00355150
Dispersion correction	-0.029304018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.67862	-21.79791	0.88070
y	1.37219	0.53905	1.91124
z	11.89955	-11.41824	0.48131
μ [Debye]			5.48706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52080139	Eh
Final Single Point Energy	-1513.55010541
CPCM Dielectric	-0.03028229	Eh
Nuclear Repulsion	2447.52403801	Eh
Dispersion correction	-0.029304018	Eh

Report data

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