butachlor_CONF235_gas

Title:	butachlor_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368890
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
butachlor_CONF235_gas
Cl	-2.740697	2.393957	0.669708
O	2.261575	-0.193363	-0.296265
O	0.640662	2.423907	1.241309
N	0.026959	0.605647	0.032098
C	-0.920270	-0.428132	-0.234307
C	-0.983943	-1.548046	0.601077
C	-1.758562	-0.303698	-1.353231
C	-0.073958	-1.756537	1.782822
C	-1.664416	0.881898	-2.281106
C	1.246329	0.629850	-0.761942
C	-1.923694	-2.534474	0.316818
C	-2.669833	-1.321548	-1.607203
C	4.262627	-0.523075	0.994305
C	2.992921	0.286801	0.815420
C	-2.758782	-2.426276	-0.777830
C	-0.178666	1.574051	0.975442
C	5.363083	-0.283092	-0.038383
C	0.984291	-2.822587	1.504382
C	-2.986210	1.316790	-2.900896
C	-1.523417	1.570271	1.686979
C	5.097858	-0.847310	-1.428317
H	-0.676056	-2.060382	2.643426
H	0.420850	-0.830474	2.073090
H	-0.955442	0.647724	-3.083003
H	-1.238249	1.731168	-1.748558
H	1.575238	1.670014	-0.844037
H	0.994669	0.260415	-1.755584
H	-1.993890	-3.399788	0.965454
H	-3.330838	-1.249761	-2.460258
H	4.012798	-1.587843	1.039697
H	4.654986	-0.266236	1.982660
H	2.391478	0.217822	1.729640
H	3.239483	1.348189	0.683434
H	-3.483019	-3.202334	-0.988187
H	5.558540	0.791791	-0.107625
H	6.286233	-0.725261	0.345815
H	1.633400	-2.960188	2.369768
H	1.602355	-2.536111	0.655712
H	0.526275	-3.785254	1.276363
H	-3.737541	1.494819	-2.132228
H	-3.385614	0.581612	-3.598974
H	-2.851019	2.243346	-3.457831
H	-1.904100	0.577678	1.912490
H	-1.422506	2.143540	2.604531
H	5.968163	-0.712609	-2.070836
H	4.249851	-0.368701	-1.912035
H	4.885392	-1.916567	-1.382713

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	C20	1.787476
O2	C10	1.387537
O2	C14	1.414662
O3	C16	1.210057
N4	C10	1.455317
N4	C16	1.367474
N4	C5	1.427205
C5	C6	1.398616
C5	C7	1.403641
C6	C8	1.506009
C6	C11	1.391753
C7	C12	1.389581
C7	C9	1.508461
C8	H22	1.093381
C8	C18	1.527705
C8	H23	1.089350
C9	H24	1.095683
C9	C19	1.523289
C9	H25	1.089259
C10	H26	1.094012
C10	H27	1.089559
C11	H28	1.083709
C11	C15	1.381062
C12	C15	1.384267
C12	H29	1.081565
C13	H30	1.094626
C13	C17	1.528084
C13	C14	1.516592
C13	H31	1.093964
C14	H33	1.097615
C14	H32	1.096490
C15	H34	1.082144
C16	C20	1.521399
C17	H35	1.094701
C17	C21	1.523352
C17	H36	1.093310
C18	H37	1.090490
C18	H39	1.090183
C18	H38	1.088261
C19	H40	1.089515
C19	H42	1.089477
C19	H41	1.089644
C20	H43	1.086745
C20	H44	1.086610
C21	H46	1.087274
C21	H45	1.090140
C21	H47	1.091115

Total SCF energy

	Value	Units
Total Energy	-1328.97547383	Eh
Nuclear Repulsion	1979.47758424	Eh
Electronic Energy	-3308.45305807	Eh
One Electron Energy	-5750.00768434	Eh
Two Electron Energy	2441.55462628	Eh
Potential Energy	-2653.27892917	Eh
Kinetic Energy	1324.30345534	Eh
Virial Ratio	2.00352791
Dispersion correction	-0.027698763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.10203	-25.32570	-0.22367
y	-15.41123	14.45110	-0.96013
z	-5.93107	5.88692	-0.04416
μ [Debye]			2.50831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97547383	Eh
Final Single Point Energy	-1329.00317259
Nuclear Repulsion	1979.47758424	Eh
Dispersion correction	-0.027698763	Eh

Report data

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