butachlor_CONF227_gas

Title:	butachlor_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368891
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_CONF227_gas
Cl	-0.828908	0.865001	2.732200
O	2.077903	0.204410	-1.228356
O	0.438538	2.842117	0.200946
N	-0.153119	0.782942	-0.542991
C	-1.111257	-0.275928	-0.551681
C	-0.826831	-1.482755	0.101254
C	-2.312605	-0.086877	-1.246979
C	0.487742	-1.710216	0.800484
C	-2.632931	1.172755	-2.010274
C	0.872600	0.789111	-1.580815
C	-1.789204	-2.486831	0.060780
C	-3.246579	-1.116630	-1.255542
C	4.306659	0.326972	-0.396601
C	2.943706	0.990520	-0.430755
C	-2.988677	-2.308249	-0.605236
C	-0.280251	1.871327	0.275182
C	4.341995	-1.039553	0.284182
C	0.433981	-2.673044	1.977642
C	-2.373364	1.023707	-3.509006
C	-1.379091	1.822392	1.327719
C	4.069770	-0.984849	1.781630
H	0.879910	-0.756484	1.147280
H	1.214477	-2.069808	0.067339
H	-2.070577	2.028871	-1.636635
H	-3.687048	1.416991	-1.857230
H	1.012394	1.823218	-1.913934
H	0.482049	0.200769	-2.410442
H	-1.603512	-3.426097	0.563439
H	-4.185581	-0.976168	-1.777948
H	4.991816	1.006161	0.120472
H	4.678414	0.238999	-1.420971
H	2.546987	1.109586	0.583904
H	3.032678	2.000284	-0.849925
H	-3.724352	-3.101946	-0.614738
H	3.629174	-1.710252	-0.200660
H	5.327796	-1.481693	0.120130
H	0.225092	-3.699198	1.674693
H	-0.325156	-2.372624	2.700147
H	1.395777	-2.684188	2.489762
H	-2.955783	0.203950	-3.930074
H	-1.323289	0.817067	-3.714839
H	-2.642525	1.935545	-4.042066
H	-1.559319	2.836896	1.672906
H	-2.308625	1.381634	0.976604
H	3.074011	-0.601106	2.006445
H	4.789072	-0.340855	2.291043
H	4.142104	-1.975591	2.231352

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	1.786579
O2	C10	1.385228
O2	C14	1.415539
O3	C16	1.210207
N4	C16	1.367535
N4	C5	1.428044
N4	C10	1.459183
C5	C6	1.401304
C5	C7	1.400863
C6	C11	1.391391
C6	C8	1.506241
C7	C12	1.390242
C7	C9	1.507283
C8	H22	1.087965
C8	H23	1.093138
C8	C18	1.521719
C9	H24	1.090313
C9	C19	1.528328
C9	H25	1.092811
C10	H26	1.095394
C10	H27	1.089476
C11	C15	1.383548
C11	H28	1.081373
C12	C15	1.381799
C12	H29	1.083680
C13	C14	1.516279
C13	H30	1.094579
C13	H31	1.093286
C13	C17	1.527123
C14	H33	1.096924
C14	H32	1.095945
C15	H34	1.082249
C16	C20	1.522392
C17	H35	1.092256
C17	H36	1.092797
C17	C21	1.522974
C18	H37	1.090140
C18	H39	1.089698
C18	H38	1.090209
C19	H41	1.089828
C19	H42	1.089977
C19	H40	1.090189
C20	H43	1.086671
C20	H44	1.087006
C21	H46	1.091616
C21	H45	1.090567
C21	H47	1.090437

Total SCF energy

	Value	Units
Total Energy	-1328.97554341	Eh
Nuclear Repulsion	2006.34741997	Eh
Electronic Energy	-3335.32296338	Eh
One Electron Energy	-5803.81666060	Eh
Two Electron Energy	2468.49369721	Eh
Potential Energy	-2653.27914338	Eh
Kinetic Energy	1324.30359997	Eh
Virial Ratio	2.00352785
Dispersion correction	-0.028882941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80701	-15.56563	-0.75863
y	-9.39524	8.90082	-0.49442
z	-9.59293	8.95195	-0.64097
μ [Debye]			2.81991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97554341	Eh
Final Single Point Energy	-1329.00442635
Nuclear Repulsion	2006.34741997	Eh
Dispersion correction	-0.028882941	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License