butachlor_CONF387_gas

Title:	butachlor_CONF387_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368856
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_CONF387_gas
Cl	-0.253857	1.327248	2.536042
O	2.066451	-0.186415	-1.555745
O	0.571794	2.598281	-0.347026
N	-0.126993	0.502547	-0.854812
C	-1.120535	-0.515286	-0.727866
C	-0.900174	-1.621723	0.101385
C	-2.289966	-0.395041	-1.490719
C	0.379719	-1.798367	0.874641
C	-2.551980	0.774227	-2.405217
C	0.853756	0.365908	-1.930389
C	-1.896296	-2.591822	0.172375
C	-3.257786	-1.386767	-1.385974
C	3.347411	0.650591	0.360082
C	3.094926	0.698102	-1.136422
C	-3.065299	-2.477477	-0.557634
C	-0.159784	1.658714	-0.129419
C	3.863294	-0.693740	0.858801
C	0.205093	-2.353269	2.282882
C	-3.437803	1.844949	-1.771497
C	-1.139980	1.721224	1.033871
C	3.990321	-0.736496	2.374623
H	0.905324	-0.849508	0.936540
H	1.038760	-2.456413	0.300599
H	-3.043813	0.401147	-3.306422
H	-1.620587	1.231039	-2.740793
H	0.986104	1.346856	-2.398107
H	0.411622	-0.311988	-2.661382
H	-1.752961	-3.456938	0.806133
H	-4.167203	-1.303987	-1.969577
H	2.441816	0.934194	0.903260
H	4.081857	1.428109	0.594722
H	2.867411	1.723965	-1.441334
H	4.004032	0.394025	-1.665813
H	-3.823650	-3.246339	-0.487707
H	3.197691	-1.492407	0.525925
H	4.834950	-0.902313	0.400166
H	-0.166546	-3.378037	2.291605
H	-0.481860	-1.739294	2.864655
H	1.164899	-2.358137	2.799786
H	-4.384037	1.424527	-1.429890
H	-3.660784	2.635184	-2.488182
H	-2.959199	2.315043	-0.912393
H	-1.500406	2.742745	1.128550
H	-1.980354	1.037303	0.962112
H	4.682216	0.024626	2.739312
H	4.353477	-1.704618	2.720772
H	3.025858	-0.553289	2.852973

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	1.788001
O2	C14	1.419846
O2	C10	1.384214
O3	C16	1.210514
N4	C10	1.461987
N4	C16	1.365281
N4	C5	1.428014
C5	C7	1.401418
C5	C6	1.400150
C6	C11	1.392261
C6	C8	1.505740
C7	C12	1.389665
C7	C9	1.507364
C8	H22	1.086474
C8	H23	1.094022
C8	C18	1.523664
C9	H24	1.092364
C9	C19	1.527327
C9	H25	1.090313
C10	H27	1.090585
C10	H26	1.094776
C11	H28	1.081952
C11	C15	1.382952
C12	C15	1.383057
C12	H29	1.083736
C13	C14	1.518397
C13	H31	1.094989
C13	H30	1.093424
C13	C17	1.523838
C14	H32	1.094134
C14	H33	1.095076
C15	H34	1.082190
C16	C20	1.522477
C17	H35	1.091651
C17	H36	1.094515
C17	C21	1.521736
C18	H39	1.090156
C18	H38	1.089647
C18	H37	1.090111
C19	H42	1.090005
C19	H41	1.089876
C19	H40	1.090325
C20	H43	1.087371
C20	H44	1.085876
C21	H47	1.092050
C21	H46	1.090395
C21	H45	1.091340

Total SCF energy

	Value	Units
Total Energy	-1328.97338785	Eh
Nuclear Repulsion	2020.80011220	Eh
Electronic Energy	-3349.77350006	Eh
One Electron Energy	-5832.70813080	Eh
Two Electron Energy	2482.93463074	Eh
Potential Energy	-2653.27456437	Eh
Kinetic Energy	1324.30117652	Eh
Virial Ratio	2.00352806
Dispersion correction	-0.029981694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.98559	-9.94048	-0.95489
y	-7.78799	7.21277	-0.57522
z	-2.71689	2.13060	-0.58630
μ [Debye]			3.20149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97338785	Eh
Final Single Point Energy	-1329.00336955
Nuclear Repulsion	2020.8001122	Eh
Dispersion correction	-0.029981694	Eh

Report data

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