butachlor_CONF114_gas

Title:	butachlor_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368948
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_CONF114_gas
Cl	-1.105879	2.763574	0.725526
O	1.989392	-0.872160	-0.682341
O	1.079688	0.809183	2.235932
N	0.065319	-0.494325	0.681098
C	-1.139880	-0.934558	0.055886
C	-1.897526	-1.918291	0.708724
C	-1.533507	-0.420618	-1.183341
C	-1.495718	-2.508808	2.036789
C	-0.720406	0.566303	-1.976085
C	1.273673	-1.269051	0.435827
C	-3.079569	-2.349311	0.121163
C	-2.733224	-0.872746	-1.728811
C	3.596778	0.504677	-1.767153
C	2.738818	0.317310	-0.532004
C	-3.504105	-1.822638	-1.086974
C	0.093038	0.519744	1.598638
C	4.354793	1.829200	-1.764057
C	-2.220249	-1.871765	3.220956
C	-0.088594	-0.073579	-3.210342
C	-1.186984	1.323178	1.779917
C	5.362545	1.970815	-0.630251
H	-0.419776	-2.436205	2.195312
H	-1.723619	-3.577021	2.020647
H	0.054649	1.015173	-1.360429
H	-1.371707	1.388254	-2.282410
H	0.968826	-2.299568	0.251941
H	1.888556	-1.234997	1.340608
H	-3.672483	-3.108436	0.617772
H	-3.061454	-0.468804	-2.679217
H	2.954140	0.459399	-2.650591
H	4.302399	-0.327137	-1.851861
H	3.355749	0.258880	0.373180
H	2.081267	1.188034	-0.408502
H	-4.431609	-2.159733	-1.530949
H	4.875049	1.932022	-2.719195
H	3.640653	2.657230	-1.723147
H	-3.302280	-1.930096	3.101437
H	-1.959564	-0.820391	3.341538
H	-1.957977	-2.377201	4.150329
H	-0.841889	-0.495862	-3.876393
H	0.595995	-0.870063	-2.925617
H	0.474940	0.667604	-3.778642
H	-2.099817	0.788972	1.532756
H	-1.229687	1.672718	2.808677
H	5.934606	2.893576	-0.727129
H	6.073262	1.142346	-0.629496
H	4.881763	1.992752	0.348038

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	1.786913
O2	C14	1.413888
O2	C10	1.385668
O3	C16	1.209709
N4	C16	1.367839
N4	C10	1.456186
N4	C5	1.427305
C5	C7	1.398127
C5	C6	1.402838
C6	C11	1.388608
C6	C8	1.507951
C7	C12	1.393298
C7	C9	1.504523
C8	H23	1.092373
C8	H22	1.089978
C8	C18	1.527423
C9	C19	1.527097
C9	H25	1.092534
C9	H24	1.086843
C10	H27	1.094472
C10	H26	1.090280
C11	C15	1.384634
C11	H28	1.083715
C12	H29	1.083594
C12	C15	1.381487
C13	C14	1.515518
C13	H30	1.093388
C13	H31	1.094071
C13	C17	1.526092
C14	H32	1.096985
C14	H33	1.098083
C15	H34	1.082132
C16	C20	1.522112
C17	H36	1.094214
C17	H35	1.092487
C17	C21	1.523527
C18	H39	1.089948
C18	H37	1.090174
C18	H38	1.089901
C19	H41	1.088171
C19	H42	1.090820
C19	H40	1.090596
C20	H44	1.087359
C20	H43	1.086153
C21	H45	1.090012
C21	H47	1.090267
C21	H46	1.091549

Total SCF energy

	Value	Units
Total Energy	-1328.97665318	Eh
Nuclear Repulsion	1981.51515922	Eh
Electronic Energy	-3310.49181240	Eh
One Electron Energy	-5754.07253631	Eh
Two Electron Energy	2443.58072392	Eh
Potential Energy	-2653.28829536	Eh
Kinetic Energy	1324.31164218	Eh
Virial Ratio	2.00352259
Dispersion correction	-0.027863397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.49378	-17.27999	-0.78621
y	-7.64191	6.78440	-0.85751
z	-8.00890	7.83367	-0.17523
μ [Debye]			2.99043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97665318	Eh
Final Single Point Energy	-1329.00451657
Nuclear Repulsion	1981.51515922	Eh
Dispersion correction	-0.027863397	Eh

Report data

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