butachlor_CONF1111_gas

Title:	butachlor_CONF1111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368952
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_CONF1111_gas
Cl	-2.842715	0.428570	2.431524
O	2.005694	0.566014	0.326413
O	-0.828858	3.137729	1.502968
N	-0.180167	1.188274	0.577060
C	-0.505933	-0.011996	-0.121940
C	-0.396470	-1.242292	0.538866
C	-0.898177	0.067251	-1.460933
C	0.107570	-1.337352	1.955619
C	-0.944099	1.364773	-2.224973
C	1.197483	1.667289	0.547042
C	-0.718606	-2.392761	-0.172336
C	-1.220604	-1.108117	-2.131119
C	3.813851	-0.503804	-0.763996
C	3.253164	0.814759	-0.270610
C	-1.133090	-2.329977	-1.492124
C	-1.114993	2.039504	1.076278
C	2.963383	-1.162217	-1.844482
C	-0.517484	-2.451467	2.784938
C	0.273523	1.534514	-3.132454
C	-2.558356	1.562863	1.081843
C	3.537399	-2.493299	-2.306520
H	-0.052357	-0.388734	2.465161
H	1.192118	-1.470755	1.920791
H	-1.013171	2.224435	-1.557660
H	-1.849437	1.386092	-2.836762
H	1.418091	2.163547	1.498082
H	1.317329	2.416185	-0.252997
H	-0.647616	-3.358103	0.310587
H	-1.539846	-1.058586	-3.165628
H	3.929749	-1.183322	0.085998
H	4.822662	-0.319334	-1.146031
H	3.944641	1.282111	0.443598
H	3.144368	1.513959	-1.113896
H	-1.386929	-3.238865	-2.021959
H	1.946515	-1.312423	-1.476135
H	2.880201	-0.483714	-2.699706
H	-0.181993	-2.380284	3.819305
H	-0.241512	-3.444829	2.430802
H	-1.604994	-2.383597	2.781322
H	0.336010	0.727891	-3.863075
H	1.199343	1.521399	-2.557630
H	0.226953	2.478225	-3.676249
H	-3.196385	2.427861	1.241143
H	-2.847783	1.057119	0.163599
H	3.601687	-3.202113	-1.479474
H	4.541452	-2.378476	-2.718443
H	2.914388	-2.946756	-3.077163

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	1.785811
O2	C14	1.405166
O2	C10	1.383723
O3	C16	1.212450
N4	C5	1.426665
N4	C16	1.359305
N4	C10	1.458861
C5	C7	1.397511
C5	C6	1.400812
C6	C11	1.390381
C6	C8	1.506745
C7	C9	1.506463
C7	C12	1.390898
C8	H22	1.088616
C8	H23	1.093277
C8	C18	1.523061
C9	H24	1.090457
C9	H25	1.092876
C9	C19	1.528050
C10	H26	1.095179
C10	H27	1.102393
C11	H28	1.081730
C11	C15	1.384767
C12	C15	1.381635
C12	H29	1.083779
C13	H31	1.094385
C13	H30	1.094380
C13	C17	1.524550
C13	C14	1.515390
C14	H32	1.098477
C14	H33	1.100840
C15	H34	1.082237
C16	C20	1.520038
C17	C21	1.521431
C17	H36	1.094849
C17	H35	1.091907
C18	H39	1.089632
C18	H37	1.089741
C18	H38	1.090111
C19	H40	1.090116
C19	H42	1.090171
C19	H41	1.089834
C20	H43	1.086591
C20	H44	1.087528
C21	H45	1.091126
C21	H46	1.091324
C21	H47	1.089797

Total SCF energy

	Value	Units
Total Energy	-1328.97124916	Eh
Nuclear Repulsion	2022.34459970	Eh
Electronic Energy	-3351.31584886	Eh
One Electron Energy	-5835.76446316	Eh
Two Electron Energy	2484.44861430	Eh
Potential Energy	-2653.29015491	Eh
Kinetic Energy	1324.31890575	Eh
Virial Ratio	2.00351301
Dispersion correction	-0.029448660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.25199	-24.67724	0.57475
y	-10.87698	10.26471	-0.61226
z	-19.55637	18.28606	-1.27030
μ [Debye]			3.87061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97124916	Eh
Final Single Point Energy	-1329.00069782
Nuclear Repulsion	2022.3445997	Eh
Dispersion correction	-0.029448660	Eh

Report data

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