butachlor_CONF1455_gas

Title:	butachlor_CONF1455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368912
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_CONF1455_gas
Cl	-2.288602	2.698752	2.631317
O	1.868201	0.068421	-0.195819
O	0.054554	2.513534	0.949335
N	-0.390074	0.589660	-0.162954
C	-1.260620	-0.518922	-0.380309
C	-1.171122	-1.656767	0.430592
C	-2.205580	-0.436135	-1.413040
C	-0.164209	-1.804951	1.541372
C	-2.324249	0.764169	-2.315839
C	0.831908	0.674753	-0.909453
C	-2.054574	-2.706016	0.192698
C	-3.060867	-1.511574	-1.620258
C	4.186467	-0.432416	0.048828
C	3.124718	0.232510	-0.803013
C	-2.990739	-2.639751	-0.822314
C	-0.663986	1.567489	0.764528
C	5.576331	-0.297183	-0.561986
C	0.887883	-2.866414	1.227705
C	-1.751357	0.508938	-3.709722
C	-1.968048	1.356852	1.528530
C	6.654110	-0.965862	0.278679
H	-0.692389	-2.081680	2.458422
H	0.341454	-0.863322	1.744915
H	-1.835008	1.633714	-1.877060
H	-3.380376	1.028396	-2.411563
H	1.058162	1.728361	-1.108626
H	0.677024	0.169148	-1.871435
H	-2.007147	-3.587646	0.820801
H	-3.800579	-1.455244	-2.410306
H	3.939683	-1.490805	0.174603
H	4.174859	0.011892	1.047730
H	3.357317	1.301233	-0.922575
H	3.130457	-0.205749	-1.813366
H	-3.671953	-3.464169	-0.987477
H	5.579039	-0.729757	-1.566855
H	5.818233	0.762084	-0.688793
H	1.438627	-2.604505	0.326186
H	0.439246	-3.848834	1.077540
H	1.603239	-2.949243	2.045848
H	-0.691037	0.259797	-3.667921
H	-1.861245	1.390694	-4.340962
H	-2.260116	-0.319788	-4.202357
H	-2.811110	1.261088	0.844160
H	-1.923875	0.437070	2.111786
H	6.695702	-0.538551	1.281405
H	7.640290	-0.848626	-0.169984
H	6.466074	-2.035099	0.385936

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	1.766236
O2	C14	1.405149
O2	C10	1.396716
O3	C16	1.202271
N4	C16	1.375282
N4	C5	1.426200
N4	C10	1.434483
C5	C6	1.400093
C5	C7	1.402261
C6	C8	1.506541
C6	C11	1.392122
C7	C12	1.389613
C7	C9	1.506605
C8	C18	1.527085
C8	H23	1.088021
C8	H22	1.093862
C9	H25	1.092878
C9	H24	1.089951
C9	C19	1.528482
C10	H26	1.095879
C10	H27	1.097741
C11	C15	1.382406
C11	H28	1.083529
C12	C15	1.383624
C12	H29	1.083754
C13	C14	1.514949
C13	H31	1.093320
C13	C17	1.524173
C13	H30	1.094033
C14	H32	1.100257
C14	H33	1.101325
C15	H34	1.082126
C16	C20	1.525990
C17	H36	1.093912
C17	H35	1.094024
C17	C21	1.521663
C18	H39	1.089932
C18	H38	1.090401
C18	H37	1.088417
C19	H40	1.089999
C19	H41	1.089969
C19	H42	1.090097
C20	H44	1.090017
C20	H43	1.090086
C21	H47	1.090931
C21	H46	1.089768
C21	H45	1.090772

Total SCF energy

	Value	Units
Total Energy	-1328.97656144	Eh
Nuclear Repulsion	1910.88633115	Eh
Electronic Energy	-3239.86289258	Eh
One Electron Energy	-5612.70674758	Eh
Two Electron Energy	2372.84385500	Eh
Potential Energy	-2653.28253287	Eh
Kinetic Energy	1324.30597143	Eh
Virial Ratio	2.00352682
Dispersion correction	-0.024480953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.45079	-29.50899	-0.05820
y	-19.50607	18.01506	-1.49102
z	-17.19894	15.90159	-1.29734
μ [Debye]			5.02584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97656144	Eh
Final Single Point Energy	-1329.00104239
Nuclear Repulsion	1910.88633115	Eh
Dispersion correction	-0.024480953	Eh

Report data

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