oxpoconazole_CONF209_octanol

Title:	oxpoconazole_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212137
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_CONF209_octanol
Cl	-4.587340	2.052530	-2.835830
O	2.218325	1.504153	0.513194
O	1.761246	-2.361210	-1.585929
N	2.220091	-0.642880	-0.177037
N	1.196072	-2.619405	0.591824
N	-0.246301	-3.929105	1.614983
C	1.857645	0.230713	0.989386
C	2.937732	0.148075	-1.207209
C	3.314394	1.353234	-0.353635
C	0.351617	0.248313	1.249573
C	2.667310	-0.088295	2.243613
C	4.182216	-0.548473	-1.733453
C	2.012674	0.583295	-2.342860
C	-0.114805	1.390337	2.145472
C	1.746889	-1.857106	-0.483231
C	-1.631031	1.357085	2.366684
C	-2.408017	1.528831	1.091439
C	1.849148	-3.134690	1.685438
C	-0.055132	-3.153976	0.588646
C	-3.027725	0.450499	0.466989
C	-2.484466	2.775566	0.473629
C	0.937000	-3.932650	2.303291
C	-3.700449	0.599779	-0.737880
C	-3.151055	2.946715	-0.729129
C	-3.753816	1.851034	-1.327916
H	4.249660	1.181751	0.195482
H	3.429454	2.263892	-0.941275
H	0.052513	-0.690995	1.716540
H	-0.162021	0.305783	0.285999
H	2.656375	0.774842	2.908993
H	3.708084	-0.315957	2.014851
H	2.253015	-0.925359	2.799015
H	4.798754	-0.932340	-0.919526
H	4.783937	0.171727	-2.291180
H	3.949640	-1.369878	-2.407481
H	1.155496	1.144541	-1.968288
H	2.558562	1.233784	-3.028193
H	1.642316	-0.262132	-2.917818
H	0.370934	1.330214	3.122491
H	0.162752	2.354543	1.714933
H	-1.896255	2.151747	3.068229
H	-1.910271	0.415426	2.846112
H	2.883982	-2.928850	1.896988
H	-0.776800	-2.916030	-0.177634
H	-2.987875	-0.531854	0.922826
H	-2.016727	3.636762	0.936535
H	1.075566	-4.517491	3.199068
H	-4.172814	-0.253211	-1.206400
H	-3.199501	3.923898	-1.190665

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	1.734695
O2	C7	1.406591
O2	C9	1.405538
O3	C15	1.212547
N4	C7	1.501691
N4	C8	1.483871
N4	C15	1.338663
N5	C15	1.428371
N5	C18	1.374052
N5	C19	1.360620
N6	C22	1.368935
N6	C19	1.300284
C7	C10	1.528440
C7	C11	1.526568
C8	C13	1.528022
C8	C9	1.524097
C8	C12	1.520149
C9	H26	1.098025
C9	H27	1.089889
C10	C14	1.524599
C10	H29	1.093436
C10	H28	1.090789
C11	H30	1.089888
C11	H31	1.089666
C11	H32	1.086641
C12	H34	1.091703
C12	H33	1.090848
C12	H35	1.087709
C13	H37	1.091243
C13	H36	1.090897
C13	H38	1.087423
C14	C16	1.532639
C14	H39	1.092759
C14	H40	1.091831
C16	C17	1.503148
C16	H42	1.092954
C16	H41	1.092702
C17	C21	1.393514
C17	C20	1.391681
C18	C22	1.360330
C18	H43	1.076106
C19	H44	1.079170
C20	C23	1.388003
C20	H45	1.083694
C21	C24	1.385734
C21	H46	1.083845
C22	H47	1.078729
C23	C25	1.384424
C23	H48	1.081772
C24	C25	1.386500
C24	H49	1.081781

Solvation input


CPCM Dielectric	-0.03037620Eh
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	-1513.52092240	Eh
Nuclear Repulsion	2445.57455211	Eh
Electronic Energy	-3959.09547451	Eh
One Electron Energy	-6928.18405578	Eh
Two Electron Energy	2969.08858127	Eh
Potential Energy	-3021.68184913	Eh
Kinetic Energy	1508.16092673	Eh
Virial Ratio	2.00355399
Dispersion correction	-0.029216766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.23012	-25.92333	2.30679
y	2.31139	-0.38772	1.92367
z	13.62546	-12.27415	1.35131
μ [Debye]			8.37167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5209224	Eh
Final Single Point Energy	-1513.55013917
CPCM Dielectric	-0.0303762	Eh
Nuclear Repulsion	2445.57455211	Eh
Dispersion correction	-0.029216766	Eh

Report data

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