oxpoconazole_CONF161_octanol

Title:	oxpoconazole_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435804
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_CONF161_octanol
Cl	-5.319051	1.927603	-2.162496
O	1.255065	1.288910	-0.323487
O	2.043978	-1.735040	2.382101
N	1.681789	-0.823516	0.336339
N	2.387804	-3.053569	0.564403
N	3.701804	-4.656935	-0.175056
C	1.398538	0.548445	0.862714
C	1.456550	-0.878224	-1.129621
C	0.696243	0.439880	-1.291295
C	0.100339	0.547314	1.682571
C	2.584337	1.129038	1.613778
C	2.762251	-0.820206	-1.917412
C	0.578724	-2.029915	-1.598481
C	-0.263758	1.862224	2.369358
C	2.019271	-1.807902	1.171369
C	-0.639997	3.045249	1.472764
C	-1.803853	2.772555	0.559428
C	1.670173	-4.219829	0.663546
C	3.613583	-3.382987	0.076413
C	-1.675961	2.851957	-0.823800
C	-3.053147	2.435157	1.079748
C	2.492543	-5.189734	0.179752
C	-2.747773	2.596474	-1.668596
C	-4.135953	2.175452	0.254878
C	-3.971718	2.255166	-1.119777
H	0.837107	0.881319	-2.277748
H	-0.380229	0.294700	-1.137983
H	0.192147	-0.207258	2.462955
H	-0.728203	0.218322	1.048333
H	3.513008	0.945027	1.072453
H	2.679459	0.714203	2.613987
H	2.467713	2.208570	1.712721
H	3.388595	0.015959	-1.604343
H	2.543342	-0.694788	-2.978898
H	3.342500	-1.735555	-1.822387
H	1.113298	-2.973944	-1.680236
H	-0.284388	-2.171281	-0.946912
H	0.200349	-1.793928	-2.595061
H	-1.105677	1.648134	3.033392
H	0.546475	2.174287	3.033002
H	0.216993	3.372468	0.884071
H	-0.893913	3.884474	2.127113
H	0.659542	-4.246759	1.035298
H	4.399940	-2.654477	-0.046924
H	-0.722716	3.123798	-1.259493
H	-3.195205	2.377137	2.152602
H	2.277341	-6.240847	0.067402
H	-2.623074	2.663749	-2.741184
H	-5.096274	1.917740	0.681254

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	1.734897
O2	C7	1.405683
O2	C9	1.403491
O3	C15	1.213174
N4	C7	1.496522
N4	C15	1.334236
N4	C8	1.484171
N5	C19	1.359847
N5	C15	1.433845
N5	C18	1.372948
N6	C19	1.301523
N6	C22	1.368238
C7	C11	1.518981
C7	C10	1.535411
C8	C9	1.530230
C8	C12	1.526052
C8	C13	1.522104
C9	H26	1.089863
C9	H27	1.096984
C10	H29	1.094064
C10	H28	1.089407
C10	C14	1.527492
C11	H30	1.090561
C11	H31	1.086993
C11	H32	1.090312
C12	H34	1.091056
C12	H33	1.090638
C12	H35	1.087926
C13	H37	1.090637
C13	H38	1.091801
C13	H36	1.087954
C14	H39	1.093436
C14	H40	1.092833
C14	C16	1.531334
C16	C17	1.504362
C16	H42	1.094050
C16	H41	1.089983
C17	C21	1.394742
C17	C20	1.391395
C18	H43	1.077172
C18	C22	1.360538
C19	H44	1.079026
C20	H45	1.082775
C20	C23	1.388428
C21	C24	1.385758
C21	H46	1.083772
C22	H47	1.078783
C23	H48	1.081906
C23	C25	1.384101
C24	C25	1.386724
C24	H49	1.081863

Solvation input


CPCM Dielectric	-0.03029783Eh
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	-1513.51978914	Eh
Nuclear Repulsion	2434.06103739	Eh
Electronic Energy	-3947.58082653	Eh
One Electron Energy	-6904.65717568	Eh
Two Electron Energy	2957.07634915	Eh
Potential Energy	-3021.67180021	Eh
Kinetic Energy	1508.15201107	Eh
Virial Ratio	2.00355918
Dispersion correction	-0.030572685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.78363	-20.45170	-0.66807
y	1.00114	0.51838	1.51952
z	5.67939	-6.27680	-0.59742
μ [Debye]			4.48407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51978914	Eh
Final Single Point Energy	-1513.55036183
CPCM Dielectric	-0.03029783	Eh
Nuclear Repulsion	2434.06103739	Eh
Dispersion correction	-0.030572685	Eh

Report data

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