oxpoconazole_CONF287_octanol

Title:	oxpoconazole_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435773
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF287_octanol
Cl	-6.024657	0.598757	0.099105
O	2.943940	1.431788	0.692971
O	0.079712	-1.538463	0.791522
N	2.053495	-0.583076	0.214801
N	1.598847	-2.831795	-0.294376
N	1.470559	-4.616602	-1.574411
C	1.745133	0.719921	0.875521
C	3.325654	-0.494107	-0.545196
C	3.488954	1.028160	-0.536908
C	0.579978	1.422431	0.164751
C	1.528092	0.577201	2.372429
C	4.487032	-1.142056	0.202510
C	3.250701	-0.990191	-1.982597
C	0.307736	2.830035	0.680383
C	1.180405	-1.590034	0.284560
C	-0.776637	3.547746	-0.129234
C	-2.101578	2.839067	-0.092525
C	2.403102	-3.782658	0.285625
C	1.042943	-3.400528	-1.395959
C	-2.546134	2.079073	-1.170373
C	-2.902150	2.890471	1.046987
C	2.313572	-4.870712	-0.527403
C	-3.747990	1.387140	-1.122459
C	-4.106387	2.207551	1.115499
C	-4.519544	1.457285	0.025227
H	4.533758	1.334610	-0.582139
H	2.964328	1.485555	-1.385469
H	-0.315551	0.811941	0.276020
H	0.786481	1.465955	-0.909632
H	0.542994	0.181371	2.605534
H	1.614982	1.552205	2.852095
H	2.279357	-0.077596	2.815019
H	4.399652	-2.226263	0.235029
H	4.566225	-0.773250	1.225698
H	5.423665	-0.914225	-0.308527
H	2.327731	-0.678383	-2.472657
H	4.080114	-0.554986	-2.543671
H	3.348851	-2.070495	-2.069718
H	0.002285	2.798583	1.729754
H	1.218952	3.430986	0.639200
H	-0.444716	3.654281	-1.165172
H	-0.890710	4.560695	0.264639
H	2.923059	-3.618631	1.214062
H	0.354612	-2.865065	-2.031732
H	-1.946355	2.020763	-2.070803
H	-2.586133	3.476265	1.902309
H	2.805105	-5.823605	-0.408228
H	-4.073825	0.802025	-1.972021
H	-4.714595	2.262812	2.008471

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	1.734328
O2	C7	1.406136
O2	C9	1.404478
O3	C15	1.212928
N4	C7	1.493131
N4	C8	1.484554
N4	C15	1.334585
N5	C18	1.373815
N5	C19	1.358665
N5	C15	1.432561
N6	C22	1.368016
N6	C19	1.301359
C7	C11	1.519279
C7	C10	1.535025
C8	C9	1.531023
C8	C13	1.522445
C8	C12	1.525681
C9	H26	1.089758
C9	H27	1.097496
C10	H28	1.089519
C10	H29	1.094914
C10	C14	1.523595
C11	H31	1.090074
C11	H32	1.090433
C11	H30	1.086939
C12	H33	1.088208
C12	H34	1.090506
C12	H35	1.091030
C13	H36	1.090530
C13	H38	1.088246
C13	H37	1.091849
C14	H40	1.092315
C14	H39	1.093375
C14	C16	1.531814
C16	H42	1.092801
C16	H41	1.093018
C16	C17	1.503011
C17	C20	1.391753
C17	C21	1.393573
C18	H43	1.076687
C18	C22	1.361210
C19	H44	1.079225
C20	H45	1.083471
C20	C23	1.387633
C21	H46	1.083788
C21	C24	1.386095
C22	H47	1.078801
C23	C25	1.384702
C23	H48	1.081796
C24	H49	1.081836
C24	C25	1.386467

Solvation input


CPCM Dielectric	-0.03369374Eh
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	-1513.52247664	Eh
Nuclear Repulsion	2399.00954839	Eh
Electronic Energy	-3912.53202503	Eh
One Electron Energy	-6835.22323488	Eh
Two Electron Energy	2922.69120985	Eh
Potential Energy	-3021.67973732	Eh
Kinetic Energy	1508.15726068	Eh
Virial Ratio	2.00355746
Dispersion correction	-0.028501118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.82034	-33.07426	2.74607
y	8.87027	-6.58806	2.28222
z	-0.17760	0.06710	-0.11050
μ [Debye]			9.08018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52247664	Eh
Final Single Point Energy	-1513.55097776
CPCM Dielectric	-0.03369374	Eh
Nuclear Repulsion	2399.00954839	Eh
Dispersion correction	-0.028501118	Eh

Report data

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