oxpoconazole_CONF255_octanol

Title:	oxpoconazole_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212111
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_CONF255_octanol
Cl	-6.473059	3.726685	1.184883
O	2.141305	1.018317	0.796899
O	4.386454	-2.489421	-0.722267
N	2.933113	-0.820584	-0.230451
N	2.244045	-3.071276	-0.243946
N	0.649114	-4.480036	-0.806628
C	1.713041	-0.273564	0.441391
C	3.917231	0.261276	-0.477261
C	3.025958	1.469216	-0.198851
C	0.532147	-0.193766	-0.534758
C	1.357063	-0.983813	1.737006
C	5.066349	0.218264	0.528382
C	4.426128	0.290804	-1.910469
C	-0.654300	0.602573	-0.005027
C	3.281763	-2.097409	-0.413139
C	-1.783953	0.669156	-1.034740
C	-2.970375	1.427708	-0.512988
C	2.241809	-4.057271	0.712189
C	1.279361	-3.394035	-1.147435
C	-3.990578	0.774538	0.173765
C	-3.057239	2.810014	-0.657877
C	1.233458	-4.898517	0.358188
C	-5.069037	1.470544	0.699251
C	-4.126913	3.524995	-0.139916
C	-5.127242	2.845341	0.536689
H	3.586572	2.321018	0.186170
H	2.492648	1.794574	-1.101174
H	0.194031	-1.203344	-0.768627
H	0.868054	0.238248	-1.482542
H	0.714315	-0.337376	2.334458
H	2.247943	-1.195727	2.328748
H	0.813200	-1.911057	1.574372
H	5.670953	-0.679385	0.420700
H	4.699727	0.264243	1.555018
H	5.720894	1.076934	0.370969
H	3.608942	0.185266	-2.625500
H	4.905806	1.253195	-2.098699
H	5.161636	-0.485279	-2.110029
H	-1.040765	0.146675	0.910611
H	-0.346949	1.617659	0.257424
H	-2.086502	-0.345198	-1.308268
H	-1.414367	1.141592	-1.948745
H	2.923010	-4.054974	1.546591
H	1.109386	-2.813922	-2.041173
H	-3.950204	-0.300839	0.301405
H	-2.278907	3.345422	-1.188928
H	0.897691	-5.781550	0.878915
H	-5.853563	0.943501	1.225589
H	-4.177830	4.598181	-0.266676

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	1.734401
O2	C7	1.406681
O2	C9	1.406214
O3	C15	1.212261
N4	C7	1.496388
N4	C8	1.483181
N4	C15	1.336119
N5	C15	1.433144
N5	C18	1.373457
N5	C19	1.360544
N6	C22	1.368715
N6	C19	1.301061
C7	C10	1.534192
C7	C11	1.519800
C8	C12	1.527626
C8	C9	1.526761
C8	C13	1.521162
C9	H27	1.097481
C9	H26	1.089998
C10	C14	1.523951
C10	H29	1.094424
C10	H28	1.090076
C11	H31	1.090290
C11	H30	1.089933
C11	H32	1.087207
C12	H35	1.091111
C12	H34	1.091104
C12	H33	1.087619
C13	H37	1.091658
C13	H36	1.090963
C13	H38	1.087704
C14	C16	1.529986
C14	H39	1.093431
C14	H40	1.092586
C16	C17	1.501740
C16	H41	1.093283
C16	H42	1.093250
C17	C21	1.392590
C17	C20	1.392507
C18	C22	1.360067
C18	H43	1.077157
C19	H44	1.078976
C20	C23	1.386951
C20	H45	1.083678
C21	C24	1.386969
C21	H46	1.083733
C22	H47	1.078723
C23	C25	1.385598
C23	H48	1.081798
C24	C25	1.385778
C24	H49	1.081845

Solvation input


CPCM Dielectric	-0.03239732Eh
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	-1513.52293088	Eh
Nuclear Repulsion	2333.32504805	Eh
Electronic Energy	-3846.84797893	Eh
One Electron Energy	-6703.18329696	Eh
Two Electron Energy	2856.33531803	Eh
Potential Energy	-3021.67840444	Eh
Kinetic Energy	1508.15547356	Eh
Virial Ratio	2.00355895
Dispersion correction	-0.027472263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.95947	-30.97741	0.98205
y	-5.04926	6.73233	1.68307
z	-4.45818	4.50314	0.04496
μ [Debye]			4.95433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52293088	Eh
Final Single Point Energy	-1513.55040315
CPCM Dielectric	-0.03239732	Eh
Nuclear Repulsion	2333.32504805	Eh
Dispersion correction	-0.027472263	Eh

Report data

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