oxpoconazole_CONF74_octanol

Title:	oxpoconazole_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211971
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_CONF74_octanol
Cl	-5.407295	3.362164	1.725500
O	1.851474	1.275823	0.838913
O	3.372129	-2.012700	-1.723089
N	2.590101	-0.626358	-0.108046
N	1.600897	-2.725404	-0.496375
N	-0.023337	-4.169427	-0.840523
C	1.519558	-0.089841	0.790714
C	3.659275	0.384047	-0.300990
C	3.252328	1.379472	0.783321
C	0.100175	-0.187997	0.237305
C	1.589144	-0.684632	2.195103
C	5.052143	-0.162138	-0.025732
C	3.579609	1.042924	-1.676223
C	-0.103043	0.349809	-1.170864
C	2.596114	-1.751475	-0.828655
C	-1.549996	0.196412	-1.650260
C	-2.532953	0.975214	-0.821547
C	1.568610	-3.542236	0.607618
C	0.636699	-3.168865	-1.346585
C	-3.348595	0.348769	0.115894
C	-2.627556	2.359557	-0.951727
C	0.555656	-4.420417	0.373119
C	-4.233675	1.071707	0.903787
C	-3.505217	3.100137	-0.175669
C	-4.303411	2.445926	0.750213
H	3.715827	1.134560	1.747514
H	3.522958	2.404732	0.530588
H	-0.525507	0.373885	0.937125
H	-0.251840	-1.218534	0.308157
H	2.609267	-0.736365	2.576873
H	1.165527	-1.684922	2.234963
H	1.003501	-0.062007	2.872710
H	5.425791	-0.785771	-0.834594
H	5.078419	-0.740426	0.899093
H	5.744535	0.673988	0.089151
H	2.606179	1.504947	-1.844819
H	4.334042	1.828431	-1.745547
H	3.767568	0.336210	-2.481427
H	0.181985	1.403515	-1.215301
H	0.540504	-0.168907	-1.886338
H	-1.825003	-0.861764	-1.648161
H	-1.606526	0.527045	-2.690087
H	2.272438	-3.454456	1.417396
H	0.459400	-2.706693	-2.305520
H	-3.301077	-0.726706	0.238568
H	-2.008808	2.876730	-1.675845
H	0.220023	-5.221743	1.012506
H	-4.859537	0.563574	1.625103
H	-3.566115	4.173473	-0.296004

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	1.734715
O2	C7	1.406247
O2	C9	1.405783
O3	C15	1.212621
N4	C7	1.497225
N4	C8	1.483671
N4	C15	1.336114
N5	C15	1.431574
N5	C18	1.373702
N5	C19	1.359850
N6	C22	1.367902
N6	C19	1.301104
C7	C11	1.526737
C7	C10	1.526612
C8	C9	1.527157
C8	C13	1.527001
C8	C12	1.521238
C9	H26	1.097489
C9	H27	1.090079
C10	C14	1.521010
C10	H28	1.094046
C10	H29	1.091302
C11	H32	1.090775
C11	H30	1.090447
C11	H31	1.087024
C12	H35	1.091655
C12	H34	1.091059
C12	H33	1.087561
C13	H37	1.091328
C13	H36	1.090622
C13	H38	1.087716
C14	C16	1.532000
C14	H40	1.093216
C14	H39	1.092480
C16	C17	1.503164
C16	H41	1.093330
C16	H42	1.092591
C17	C21	1.393665
C17	C20	1.391582
C18	C22	1.360980
C18	H43	1.076485
C19	H44	1.079164
C20	C23	1.388085
C20	H45	1.083491
C21	C24	1.386006
C21	H46	1.083819
C22	H47	1.078698
C23	C25	1.384531
C23	H48	1.081757
C24	C25	1.386493
C24	H49	1.081776

Solvation input


CPCM Dielectric	-0.03090375Eh
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	-1513.52201921	Eh
Nuclear Repulsion	2425.60246521	Eh
Electronic Energy	-3939.12448442	Eh
One Electron Energy	-6888.02101872	Eh
Two Electron Energy	2948.89653431	Eh
Potential Energy	-3021.67727889	Eh
Kinetic Energy	1508.15525969	Eh
Virial Ratio	2.00355849
Dispersion correction	-0.030037366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.65005	-28.99458	1.65547
y	-4.93539	6.25865	1.32327
z	-4.24045	5.30984	1.06939
μ [Debye]			6.03386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52201921	Eh
Final Single Point Energy	-1513.55205657
CPCM Dielectric	-0.03090375	Eh
Nuclear Repulsion	2425.60246521	Eh
Dispersion correction	-0.030037366	Eh

Report data

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