oxpoconazole_CONF35_octanol

Title:	oxpoconazole_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212048
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_CONF35_octanol
Cl	-5.359863	-0.872468	0.084768
O	3.107701	1.594151	0.584652
O	2.301503	-2.024811	-1.832894
N	2.587510	-0.438436	-0.235784
N	0.613494	-1.709912	-0.350532
N	-0.917994	-2.648378	0.920989
C	2.058193	0.658503	0.638342
C	4.007885	-0.186140	-0.576882
C	4.314279	0.881246	0.468968
C	0.818127	1.321785	0.046718
C	1.850856	0.208511	2.084164
C	4.892013	-1.406670	-0.373244
C	4.167823	0.395235	-1.980651
C	0.362461	2.570046	0.793776
C	1.904429	-1.396091	-0.874781
C	-0.899592	3.174619	0.169771
C	-2.050380	2.206770	0.136604
C	-0.555927	-1.692980	-1.073485
C	0.336832	-2.317501	0.835642
C	-2.659963	1.789493	1.318465
C	-2.500740	1.659208	-1.060259
C	-1.489275	-2.250125	-0.257677
C	-3.678474	0.850120	1.312867
C	-3.522707	0.721179	-1.088492
C	-4.100054	0.320664	0.103207
H	4.615959	0.433110	1.424737
H	5.102279	1.564748	0.152772
H	-0.004912	0.608490	0.045937
H	1.019693	1.571898	-0.999970
H	0.888565	-0.276493	2.231676
H	1.874928	1.076668	2.742780
H	2.628988	-0.478820	2.416160
H	5.937945	-1.094035	-0.371762
H	4.774434	-2.145451	-1.163219
H	4.691687	-1.890085	0.584115
H	3.577629	1.303874	-2.107249
H	5.214338	0.652995	-2.151475
H	3.873934	-0.313424	-2.751676
H	0.157368	2.330081	1.840358
H	1.147369	3.328834	0.796126
H	-0.677862	3.515974	-0.844412
H	-1.177961	4.063779	0.741301
H	-0.617488	-1.264184	-2.059379
H	1.098481	-2.515919	1.573163
H	-2.334819	2.198693	2.268100
H	-2.043646	1.961877	-1.994840
H	-2.541708	-2.381832	-0.452085
H	-4.136247	0.536492	2.241573
H	-3.854070	0.304036	-2.030072

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	1.735230
O2	C7	1.407049
O2	C9	1.406217
O3	C15	1.212822
N4	C7	1.499182
N4	C8	1.482385
N4	C15	1.338663
N5	C15	1.428228
N5	C18	1.374952
N5	C19	1.361145
N6	C22	1.369022
N6	C19	1.300520
C7	C11	1.528359
C7	C10	1.525689
C8	C13	1.527791
C8	C9	1.525448
C8	C12	1.520804
C9	H26	1.097876
C9	H27	1.089999
C10	C14	1.524429
C10	H29	1.094870
C10	H28	1.089121
C11	H32	1.090016
C11	H31	1.089978
C11	H30	1.087655
C12	H33	1.091658
C12	H35	1.091035
C12	H34	1.087972
C13	H37	1.091245
C13	H36	1.090862
C13	H38	1.087680
C14	C16	1.532210
C14	H39	1.093152
C14	H40	1.091717
C16	C17	1.504043
C16	H42	1.093042
C16	H41	1.092820
C17	C20	1.393738
C17	C21	1.391089
C18	C22	1.359078
C18	H43	1.076867
C19	H44	1.078618
C20	C23	1.385575
C20	H45	1.083960
C21	C24	1.387484
C21	H46	1.083506
C22	H47	1.078312
C23	C25	1.386121
C23	H48	1.081856
C24	C25	1.383434
C24	H49	1.081842

Solvation input


CPCM Dielectric	-0.03101224Eh
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	-1513.52047028	Eh
Nuclear Repulsion	2498.22354975	Eh
Electronic Energy	-4011.74402003	Eh
One Electron Energy	-7033.70769614	Eh
Two Electron Energy	3021.96367611	Eh
Potential Energy	-3021.68119821	Eh
Kinetic Energy	1508.16072794	Eh
Virial Ratio	2.00355383
Dispersion correction	-0.031995977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.86828	-32.64697	2.22131
y	13.51616	-11.19231	2.32385
z	2.02548	-1.53166	0.49382
μ [Debye]			8.26704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52047028	Eh
Final Single Point Energy	-1513.55246625
CPCM Dielectric	-0.03101224	Eh
Nuclear Repulsion	2498.22354975	Eh
Dispersion correction	-0.031995977	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License