oxpoconazole_CONF366_octanol

Title:	oxpoconazole_CONF366_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212036
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_CONF366_octanol
Cl	-5.397831	4.456402	1.295006
O	1.669618	1.183910	0.878453
O	0.571022	-2.787615	0.570547
N	1.903337	-0.981788	0.248408
N	2.516296	-3.103691	-0.557188
N	3.248901	-4.479927	-2.108434
C	1.039255	-0.067107	1.045000
C	3.061954	-0.249272	-0.319829
C	2.484215	1.162543	-0.266038
C	-0.412673	0.000931	0.554143
C	1.081780	-0.407251	2.527466
C	4.290684	-0.345878	0.580528
C	3.410167	-0.593886	-1.760523
C	-0.622603	0.238895	-0.935053
C	1.582626	-2.273836	0.142581
C	-2.099523	0.155059	-1.335366
C	-2.946839	1.215070	-0.689363
C	3.681746	-3.643966	-0.073893
C	2.293966	-3.660146	-1.775852
C	-3.761165	0.929926	0.402693
C	-2.910330	2.528648	-1.153661
C	4.116093	-4.486678	-1.051482
C	-4.516629	1.917244	1.019998
C	-3.657493	3.529422	-0.552562
C	-4.456507	3.212942	0.535362
H	3.263484	1.918535	-0.158981
H	1.919837	1.389240	-1.178071
H	-0.875517	0.812409	1.123086
H	-0.934596	-0.907979	0.852785
H	0.599143	-1.359385	2.737064
H	0.555290	0.360650	3.095931
H	2.108481	-0.454249	2.891639
H	4.685755	-1.358475	0.629149
H	4.078865	-0.014930	1.597458
H	5.084474	0.289468	0.184960
H	2.520724	-0.702001	-2.381799
H	3.995635	0.229142	-2.175277
H	4.022761	-1.488386	-1.855606
H	-0.235815	1.218169	-1.227743
H	-0.075815	-0.501349	-1.525616
H	-2.486750	-0.834693	-1.080558
H	-2.170101	0.244884	-2.422065
H	4.065679	-3.418434	0.906001
H	1.429972	-3.410002	-2.372347
H	-3.815268	-0.082636	0.784284
H	-2.290900	2.781716	-2.006265
H	5.003614	-5.099930	-1.043232
H	-5.143719	1.672806	1.866904
H	-3.617764	4.541646	-0.932191

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	1.734746
O2	C7	1.410723
O2	C9	1.404950
O3	C15	1.212628
N4	C7	1.489241
N4	C8	1.483869
N4	C15	1.335456
N5	C15	1.431809
N5	C18	1.372496
N5	C19	1.358019
N6	C22	1.367192
N6	C19	1.301750
C7	C10	1.534166
C7	C11	1.521582
C8	C9	1.526400
C8	C12	1.526353
C8	C13	1.521713
C9	H27	1.096229
C9	H26	1.090984
C10	C14	1.522630
C10	H28	1.093809
C10	H29	1.089820
C11	H31	1.090879
C11	H32	1.090388
C11	H30	1.087855
C12	H35	1.090982
C12	H34	1.090202
C12	H33	1.088025
C13	H37	1.091865
C13	H36	1.090313
C13	H38	1.088321
C14	C16	1.532505
C14	H40	1.093482
C14	H39	1.092817
C16	C17	1.502960
C16	H41	1.092923
C16	H42	1.092687
C17	C21	1.393697
C17	C20	1.391769
C18	C22	1.361801
C18	H43	1.076318
C19	H44	1.079289
C20	C23	1.388016
C20	H45	1.083430
C21	C24	1.386045
C21	H46	1.083822
C22	H47	1.078814
C23	C25	1.384673
C23	H48	1.081777
C24	C25	1.386420
C24	H49	1.081801

Solvation input


CPCM Dielectric	-0.03226190Eh
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	-1513.52108661	Eh
Nuclear Repulsion	2384.37087242	Eh
Electronic Energy	-3897.89195903	Eh
One Electron Energy	-6805.48017504	Eh
Two Electron Energy	2907.58821601	Eh
Potential Energy	-3021.67658460	Eh
Kinetic Energy	1508.15549799	Eh
Virial Ratio	2.00355772
Dispersion correction	-0.029169858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.03790	-26.45683	1.58107
y	-9.85634	11.20010	1.34376
z	-4.85298	4.76467	-0.08831
μ [Debye]			5.27891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52108661	Eh
Final Single Point Energy	-1513.55025647
CPCM Dielectric	-0.0322619	Eh
Nuclear Repulsion	2384.37087242	Eh
Dispersion correction	-0.029169858	Eh

Report data

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