oxpoconazole_CONF289_octanol

Title:	oxpoconazole_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212086
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_CONF289_octanol
Cl	-6.159173	1.670894	-1.437891
O	2.361427	1.669218	-0.007187
O	2.453094	-1.724824	2.335343
N	2.198835	-0.535229	0.417512
N	1.839827	-2.856535	0.471436
N	1.985066	-4.967456	-0.131533
C	2.402305	0.785308	1.084100
C	2.328216	-0.399714	-1.060140
C	2.932579	1.006634	-1.105861
C	1.276303	1.135957	2.055669
C	3.761984	0.887771	1.775869
C	3.285995	-1.394629	-1.700097
C	0.987176	-0.395121	-1.786274
C	-0.149886	1.088844	1.509398
C	2.195827	-1.654203	1.151875
C	-0.611151	2.369533	0.806514
C	-1.998362	2.234245	0.244922
C	0.624033	-3.187173	-0.076810
C	2.610078	-3.976698	0.433592
C	-2.208249	2.113248	-1.125592
C	-3.111441	2.185127	1.082746
C	0.740041	-4.492186	-0.442859
C	-3.480379	1.941768	-1.653431
C	-4.390441	2.013102	0.576944
C	-4.563722	1.889398	-0.793249
H	4.027405	0.970742	-1.038012
H	2.670522	1.540434	-2.019220
H	1.490946	2.133784	2.451245
H	1.357245	0.463720	2.909884
H	4.577866	0.558248	1.131435
H	3.804923	0.302731	2.690060
H	3.943018	1.930688	2.039345
H	2.841156	-2.374975	-1.861796
H	4.200999	-1.512656	-1.118512
H	3.572182	-1.016581	-2.683530
H	0.498294	-1.365756	-1.767972
H	0.300746	0.342550	-1.370863
H	1.147730	-0.142054	-2.835419
H	-0.276591	0.231782	0.842349
H	-0.823323	0.899103	2.348859
H	0.080040	2.633118	0.006736
H	-0.581712	3.193027	1.526113
H	-0.207940	-2.505291	-0.106352
H	3.620821	-3.988741	0.810793
H	-1.366070	2.160601	-1.805605
H	-2.985843	2.286035	2.154486
H	-0.010917	-5.114489	-0.903787
H	-3.617993	1.851723	-2.722633
H	-5.240261	1.979580	1.245511

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	1.734581
O2	C7	1.404947
O2	C9	1.404392
O3	C15	1.213165
N4	C7	1.493170
N4	C8	1.489483
N4	C15	1.338432
N5	C15	1.426652
N5	C18	1.374063
N5	C19	1.359957
N6	C22	1.368537
N6	C19	1.300618
C7	C11	1.528977
C7	C10	1.527999
C8	C9	1.531391
C8	C13	1.525018
C8	C12	1.522085
C9	H26	1.097513
C9	H27	1.089881
C10	C14	1.527955
C10	H28	1.094628
C10	H29	1.090017
C11	H32	1.090811
C11	H30	1.090662
C11	H31	1.086214
C12	H35	1.091771
C12	H34	1.090598
C12	H33	1.088626
C13	H38	1.091112
C13	H37	1.089913
C13	H36	1.086956
C14	C16	1.531984
C14	H39	1.093418
C14	H40	1.092801
C16	C17	1.502679
C16	H42	1.093998
C16	H41	1.089434
C17	C21	1.394025
C17	C20	1.391762
C18	C22	1.360334
C18	H43	1.076111
C19	H44	1.078901
C20	C23	1.387924
C20	H45	1.083478
C21	C24	1.386099
C21	H46	1.083782
C22	H47	1.078728
C23	C25	1.384300
C23	H48	1.081776
C24	C25	1.386635
C24	H49	1.081804

Solvation input


CPCM Dielectric	-0.03061804Eh
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	-1513.51958735	Eh
Nuclear Repulsion	2413.71118736	Eh
Electronic Energy	-3927.23077471	Eh
One Electron Energy	-6863.94442629	Eh
Two Electron Energy	2936.71365157	Eh
Potential Energy	-3021.67655322	Eh
Kinetic Energy	1508.15696587	Eh
Virial Ratio	2.00355574
Dispersion correction	-0.029902036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.09732	-29.00502	1.09230
y	3.02847	-1.01529	2.01317
z	1.39559	-2.38668	-0.99108
μ [Debye]			6.34343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51958735	Eh
Final Single Point Energy	-1513.54948939
CPCM Dielectric	-0.03061804	Eh
Nuclear Repulsion	2413.71118736	Eh
Dispersion correction	-0.029902036	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License