oxpoconazole_CONF154_octanol

Title:	oxpoconazole_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435808
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_CONF154_octanol
Cl	-4.768992	0.885573	-2.670532
O	2.555880	1.600742	0.265208
O	1.815139	-2.456593	-1.352732
N	2.331110	-0.600764	-0.156288
N	0.897476	-2.254131	0.711663
N	0.292430	-3.266805	2.568915
C	2.037672	0.446777	0.877658
C	3.237926	-0.055511	-1.196838
C	3.680389	1.221626	-0.488793
C	0.540910	0.668803	1.093763
C	2.780070	0.180478	2.183571
C	4.434654	-0.949371	-1.481569
C	2.479800	0.296933	-2.475526
C	0.188382	2.016965	1.715605
C	1.722115	-1.774071	-0.355014
C	-1.294340	2.083901	2.101139
C	-2.207641	1.800850	0.941528
C	-0.449602	-2.496437	0.599614
C	1.294239	-2.761200	1.909010
C	-2.378545	2.740461	-0.073074
C	-2.855397	0.575481	0.814976
C	-0.802740	-3.102029	1.765245
C	-3.163208	2.470272	-1.183190
C	-3.645701	0.284665	-0.288143
C	-3.790105	1.237611	-1.282264
H	4.558689	1.046956	0.146195
H	3.924277	2.022015	-1.187521
H	0.149640	-0.118232	1.739528
H	0.029357	0.573558	0.132642
H	3.820326	-0.100799	2.017301
H	2.310993	-0.607992	2.766952
H	2.772650	1.080645	2.798950
H	4.901666	-1.296507	-0.558312
H	5.182348	-0.375983	-2.033060
H	4.176542	-1.815556	-2.086145
H	1.653264	0.980252	-2.273380
H	3.156220	0.792982	-3.173521
H	2.082093	-0.583212	-2.974852
H	0.777766	2.198438	2.617835
H	0.419265	2.827997	1.022179
H	-1.505317	3.076233	2.507092
H	-1.490088	1.369717	2.904787
H	-1.019611	-2.197197	-0.263642
H	2.326261	-2.755614	2.221932
H	-1.890763	3.705675	-0.002760
H	-2.742599	-0.175833	1.587431
H	-1.786674	-3.424447	2.067723
H	-3.283076	3.214210	-1.959269
H	-4.138615	-0.675142	-0.366401

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	1.734773
O2	C9	1.405975
O2	C7	1.405443
O3	C15	1.212407
N4	C15	1.336793
N4	C7	1.500831
N4	C8	1.484035
N5	C15	1.431184
N5	C19	1.359478
N5	C18	1.373276
N6	C22	1.368369
N6	C19	1.301819
C7	C11	1.525608
C7	C10	1.528494
C8	C9	1.525838
C8	C13	1.527748
C8	C12	1.520597
C9	H26	1.097784
C9	H27	1.090103
C10	H28	1.090655
C10	H29	1.092937
C10	C14	1.525944
C11	H30	1.090365
C11	H32	1.090434
C11	H31	1.087222
C12	H34	1.091770
C12	H33	1.091333
C12	H35	1.087387
C13	H37	1.091240
C13	H36	1.091306
C13	H38	1.087268
C14	H39	1.092852
C14	C16	1.533487
C14	H40	1.091751
C16	C17	1.502975
C16	H41	1.092718
C16	H42	1.092807
C17	C20	1.393375
C17	C21	1.391809
C18	H43	1.076878
C18	C22	1.360200
C19	H44	1.078434
C20	C23	1.386022
C20	H45	1.083750
C21	C24	1.387813
C21	H46	1.083459
C22	H47	1.078690
C23	H48	1.081717
C23	C25	1.386459
C24	H49	1.081812
C24	C25	1.384643

Solvation input


CPCM Dielectric	-0.03091284Eh
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	-1513.52065477	Eh
Nuclear Repulsion	2467.32248455	Eh
Electronic Energy	-3980.84313932	Eh
One Electron Energy	-6971.51584410	Eh
Two Electron Energy	2990.67270478	Eh
Potential Energy	-3021.67883410	Eh
Kinetic Energy	1508.15817933	Eh
Virial Ratio	2.00355565
Dispersion correction	-0.030250670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.56838	-27.81509	1.75329
y	7.01612	-4.81162	2.20450
z	10.67113	-10.18285	0.48828
μ [Debye]			7.26627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52065477	Eh
Final Single Point Energy	-1513.55090544
CPCM Dielectric	-0.03091284	Eh
Nuclear Repulsion	2467.32248455	Eh
Dispersion correction	-0.030250670	Eh

Report data

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