oxpoconazole_CONF39_octanol

Title:	oxpoconazole_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212016
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_CONF39_octanol
Cl	-4.685706	-0.714657	1.914341
O	2.587074	1.520935	0.806299
O	2.701037	-2.656994	-0.671127
N	2.398841	-0.445598	-0.273323
N	0.575566	-1.858079	-0.738469
N	-1.311719	-2.101813	-1.845556
C	1.593026	0.713856	0.222031
C	3.847626	-0.145279	-0.181796
C	3.765484	1.360184	0.056373
C	0.914311	1.461061	-0.932441
C	0.618425	0.343138	1.328461
C	4.491428	-0.833093	1.020556
C	4.601060	-0.442754	-1.468994
C	0.388617	2.851428	-0.544266
C	1.985314	-1.685869	-0.548155
C	-1.053369	3.101046	-1.001660
C	-2.023750	2.187856	-0.306308
C	-0.235015	-2.645635	0.042778
C	-0.119450	-1.582491	-1.875872
C	-2.348700	2.393729	1.033885
C	-2.559214	1.074372	-0.944765
C	-1.400884	-2.757834	-0.647837
C	-3.167166	1.513504	1.722074
C	-3.379564	0.178318	-0.273359
C	-3.672301	0.404465	1.059259
H	4.608143	1.739758	0.633933
H	3.725602	1.914145	-0.890680
H	0.094001	0.843763	-1.297475
H	1.609099	1.549229	-1.770821
H	-0.286441	-0.125586	0.949069
H	0.310078	1.243959	1.857431
H	1.084561	-0.321301	2.057040
H	3.981055	-0.573931	1.949305
H	5.530531	-0.513216	1.112407
H	4.489021	-1.916260	0.920484
H	5.578321	0.042110	-1.430738
H	4.769784	-1.506801	-1.618369
H	4.072246	-0.050234	-2.338843
H	0.438385	3.007507	0.535409
H	1.031533	3.620275	-0.976568
H	-1.126290	2.968935	-2.084093
H	-1.311419	4.143170	-0.797409
H	0.075183	-3.018954	1.004388
H	0.310389	-1.021607	-2.691565
H	-1.949717	3.253777	1.559426
H	-2.333515	0.888431	-1.987662
H	-2.299196	-3.271452	-0.343243
H	-3.403710	1.688520	2.763212
H	-3.774959	-0.685518	-0.789114

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	1.735105
O2	C7	1.407436
O2	C9	1.406016
O3	C15	1.212627
N4	C7	1.496345
N4	C8	1.482412
N4	C15	1.335968
N5	C15	1.432922
N5	C18	1.373912
N5	C19	1.361132
N6	C22	1.368519
N6	C19	1.300815
C7	C10	1.533550
C7	C11	1.520351
C8	C12	1.527488
C8	C9	1.526398
C8	C13	1.520866
C9	H27	1.097895
C9	H26	1.089829
C10	C14	1.536279
C10	H29	1.092422
C10	H28	1.089594
C11	H32	1.090683
C11	H31	1.089204
C11	H30	1.087393
C12	H34	1.091097
C12	H33	1.090972
C12	H35	1.087783
C13	H36	1.091602
C13	H38	1.091033
C13	H37	1.087647
C14	C16	1.533246
C14	H39	1.092033
C14	H40	1.091491
C16	C17	1.503020
C16	H41	1.092901
C16	H42	1.092854
C17	C20	1.394308
C17	C21	1.390754
C18	C22	1.359702
C18	H43	1.077165
C19	H44	1.079216
C20	C23	1.385022
C20	H45	1.084003
C21	C24	1.388046
C21	H46	1.083120
C22	H47	1.078678
C23	C25	1.387246
C23	H48	1.081921
C24	C25	1.383007
C24	H49	1.080996

Solvation input


CPCM Dielectric	-0.02950070Eh
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	-1513.51720977	Eh
Nuclear Repulsion	2526.01918799	Eh
Electronic Energy	-4039.53639776	Eh
One Electron Energy	-7089.24473900	Eh
Two Electron Energy	3049.70834124	Eh
Potential Energy	-3021.67979677	Eh
Kinetic Energy	1508.16258700	Eh
Virial Ratio	2.00355043
Dispersion correction	-0.033551656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.38169	-28.47609	1.90559
y	14.03079	-11.55070	2.48009
z	-5.99530	6.20798	0.21269
μ [Debye]			7.96819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51720977	Eh
Final Single Point Energy	-1513.55076143
CPCM Dielectric	-0.0295007	Eh
Nuclear Repulsion	2526.01918799	Eh
Dispersion correction	-0.033551656	Eh

Report data

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