oxpoconazole_CONF346_octanol

Title:	oxpoconazole_CONF346_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212050
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_CONF346_octanol
Cl	-7.004150	3.860146	0.234780
O	1.453996	0.892284	0.443192
O	1.096852	-3.224288	0.316032
N	2.150069	-1.225819	0.104511
N	3.322855	-3.249345	-0.128972
N	4.715423	-4.635197	-1.118045
C	0.939311	-0.416646	0.450107
C	3.272851	-0.338120	-0.294463
C	2.473242	0.945821	-0.520188
C	-0.148398	-0.589554	-0.620412
C	0.445522	-0.698946	1.857884
C	4.271470	-0.123980	0.839705
C	3.979393	-0.733804	-1.582512
C	-1.473682	0.120806	-0.351152
C	2.092528	-2.559838	0.118251
C	-1.429354	1.651486	-0.342955
C	-2.807782	2.233352	-0.206534
C	4.350206	-3.462292	0.756521
C	3.584610	-4.000172	-1.230373
C	-3.325572	2.551510	1.046253
C	-3.622128	2.426924	-1.319838
C	5.199868	-4.314519	0.119931
C	-4.611614	3.050203	1.193464
C	-4.910605	2.924850	-1.195332
C	-5.395489	3.232958	0.065950
H	3.070916	1.842242	-0.356356
H	2.072270	0.988498	-1.541045
H	-0.364931	-1.651879	-0.725640
H	0.244961	-0.266902	-1.589460
H	-0.253729	0.077345	2.170472
H	1.275430	-0.700112	2.565433
H	-0.069962	-1.653669	1.926016
H	4.857946	-1.016124	1.047326
H	3.777904	0.185055	1.761669
H	4.976485	0.660112	0.559502
H	3.273767	-1.036622	-2.356838
H	4.522019	0.135767	-1.958704
H	4.715319	-1.523665	-1.445028
H	-2.165440	-0.196831	-1.136684
H	-1.913799	-0.237909	0.583416
H	-0.966215	2.003039	-1.269328
H	-0.804028	2.013859	0.473119
H	4.363747	-3.036927	1.745309
H	2.921654	-4.020624	-2.081630
H	-2.715145	2.412716	1.930999
H	-3.247112	2.191378	-2.308988
H	6.127499	-4.718934	0.493857
H	-4.991891	3.294606	2.176270
H	-5.524978	3.072707	-2.073399

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	1.734837
O2	C7	1.406501
O2	C9	1.403506
O3	C15	1.213253
N4	C7	1.496707
N4	C8	1.485877
N4	C15	1.335330
N5	C15	1.431867
N5	C18	1.372915
N5	C19	1.358433
N6	C22	1.367518
N6	C19	1.301773
C7	C10	1.535910
C7	C11	1.518340
C8	C9	1.529324
C8	C12	1.526248
C8	C13	1.521459
C9	H27	1.097611
C9	H26	1.089782
C10	C14	1.527576
C10	H29	1.094481
C10	H28	1.089263
C11	H31	1.090584
C11	H30	1.090546
C11	H32	1.087135
C12	H35	1.091036
C12	H34	1.090471
C12	H33	1.087650
C13	H37	1.091841
C13	H36	1.090499
C13	H38	1.088287
C14	C16	1.531344
C14	H39	1.093839
C14	H40	1.093525
C16	C17	1.502412
C16	H41	1.093734
C16	H42	1.090103
C17	C21	1.392866
C17	C20	1.392410
C18	C22	1.361420
C18	H43	1.076485
C19	H44	1.079151
C20	C23	1.387181
C20	H45	1.083818
C21	C24	1.386941
C21	H46	1.083760
C22	H47	1.078829
C23	C25	1.385333
C23	H48	1.081781
C24	C25	1.385956
C24	H49	1.081812

Solvation input


CPCM Dielectric	-0.03207483Eh
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	-1513.52112459	Eh
Nuclear Repulsion	2322.67707935	Eh
Electronic Energy	-3836.19820394	Eh
One Electron Energy	-6681.96654989	Eh
Two Electron Energy	2845.76834595	Eh
Potential Energy	-3021.67267710	Eh
Kinetic Energy	1508.15155251	Eh
Virial Ratio	2.00356037
Dispersion correction	-0.028118902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.64226	-30.29838	1.34388
y	-5.99813	7.92342	1.92530
z	-0.95515	0.92355	-0.03159
μ [Debye]			5.96851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52112459	Eh
Final Single Point Energy	-1513.5492435
CPCM Dielectric	-0.03207483	Eh
Nuclear Repulsion	2322.67707935	Eh
Dispersion correction	-0.028118902	Eh

Report data

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