oxpoconazole_CONF156_octanol

Title:	oxpoconazole_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212184
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_CONF156_octanol
Cl	-4.711096	1.080861	-2.768231
O	2.478376	1.589194	0.257884
O	1.797824	-2.483347	-1.342725
N	2.302907	-0.617805	-0.155962
N	0.953035	-2.317170	0.754941
N	0.453429	-3.348624	2.632557
C	2.005302	0.422307	0.882755
C	3.163750	-0.048337	-1.221513
C	3.593547	1.238010	-0.523274
C	0.508009	0.604191	1.127423
C	2.783295	0.179973	2.173205
C	4.373352	-0.912237	-1.543166
C	2.359416	0.286101	-2.477117
C	0.134642	1.924125	1.794488
C	1.721294	-1.807972	-0.338513
C	-1.355251	1.967483	2.153226
C	-2.241504	1.758477	0.957738
C	-0.386342	-2.613351	0.689104
C	1.410397	-2.802177	1.939986
C	-2.401741	2.767476	0.010271
C	-2.871389	0.538650	0.728439
C	-0.675665	-3.225967	1.868472
C	-3.158873	2.570622	-1.133841
C	-3.633334	0.320381	-0.410769
C	-3.767738	1.341533	-1.336497
H	4.489479	1.083231	0.091465
H	3.802555	2.044568	-1.225844
H	0.141958	-0.209206	1.754951
H	-0.013178	0.524243	0.169937
H	3.821660	-0.091727	1.982755
H	2.338236	-0.606385	2.777464
H	2.782184	1.086856	2.778186
H	4.118025	-1.782822	-2.142964
H	4.873701	-1.251887	-0.635246
H	5.092068	-0.320886	-2.113810
H	3.001491	0.799386	-3.194750
H	1.969966	-0.604706	-2.964802
H	1.521182	0.946979	-2.250580
H	0.706002	2.070385	2.714374
H	0.373215	2.764330	1.139533
H	-1.575089	2.932868	2.615421
H	-1.568218	1.205984	2.907718
H	-0.996307	-2.341209	-0.155917
H	2.451232	-2.755640	2.219207
H	-1.927111	3.729899	0.162554
H	-2.766060	-0.265554	1.446969
H	-1.634485	-3.586654	2.206590
H	-3.271264	3.367433	-1.856859
H	-4.112710	-0.636261	-0.570466

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	1.734283
O2	C9	1.406110
O2	C7	1.405663
O3	C15	1.212613
N4	C7	1.499778
N4	C8	1.483490
N4	C15	1.337197
N5	C15	1.430086
N5	C18	1.373313
N5	C19	1.359685
N6	C22	1.368840
N6	C19	1.301555
C7	C10	1.528015
C7	C11	1.526191
C8	C13	1.528183
C8	C9	1.525435
C8	C12	1.520829
C9	H26	1.097522
C9	H27	1.089874
C10	C14	1.525321
C10	H29	1.093072
C10	H28	1.090596
C11	H32	1.090156
C11	H30	1.090089
C11	H31	1.086998
C12	H35	1.091734
C12	H34	1.090885
C12	H33	1.087597
C13	H36	1.091201
C13	H38	1.091199
C13	H37	1.087679
C14	C16	1.533086
C14	H39	1.092719
C14	H40	1.091709
C16	C17	1.502771
C16	H42	1.092929
C16	H41	1.092667
C17	C20	1.393359
C17	C21	1.391873
C18	C22	1.360116
C18	H43	1.077116
C19	H44	1.078642
C20	C23	1.385999
C20	H45	1.083846
C21	C24	1.387803
C21	H46	1.083570
C22	H47	1.078775
C23	C25	1.386523
C23	H48	1.081802
C24	C25	1.384842
C24	H49	1.081882

Solvation input


CPCM Dielectric	-0.03076717Eh
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	-1513.52069740	Eh
Nuclear Repulsion	2463.80917876	Eh
Electronic Energy	-3977.32987616	Eh
One Electron Energy	-6964.49278220	Eh
Two Electron Energy	2987.16290604	Eh
Potential Energy	-3021.68294032	Eh
Kinetic Energy	1508.16224292	Eh
Virial Ratio	2.00355297
Dispersion correction	-0.030047428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.80522	-27.15840	1.64682
y	6.20168	-4.03564	2.16604
z	10.98030	-10.49107	0.48923
μ [Debye]			7.02710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5206974	Eh
Final Single Point Energy	-1513.55074482
CPCM Dielectric	-0.03076717	Eh
Nuclear Repulsion	2463.80917876	Eh
Dispersion correction	-0.030047428	Eh

Report data

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