butachlor_CONF409_gas

Title:	butachlor_CONF409_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368853
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_CONF409_gas
Cl	-2.165112	1.786886	2.162568
O	2.221385	-0.675043	-0.305997
O	1.167963	1.729379	1.384055
N	0.105354	-0.072107	0.524894
C	-1.052242	-0.642059	-0.084433
C	-1.937246	-1.381366	0.701017
C	-1.258727	-0.463832	-1.462664
C	-1.708784	-1.649284	2.164292
C	-0.256301	0.303267	-2.291589
C	1.286942	-0.890447	0.704016
C	-3.066605	-1.922574	0.090858
C	-2.399355	-1.017422	-2.027264
C	4.370323	-0.015600	-1.094865
C	3.534160	-0.372743	0.118567
C	-3.299989	-1.738025	-1.256134
C	0.169754	1.234504	0.910241
C	3.896073	1.210373	-1.872673
C	-1.299924	-3.097052	2.430794
C	-0.606231	0.471683	-3.761617
C	-1.095630	2.064662	0.758971
C	3.933846	2.504963	-1.071673
H	-2.629672	-1.429513	2.708679
H	-0.957576	-0.974351	2.571574
H	0.713600	-0.189251	-2.207657
H	-0.099009	1.295968	-1.857887
H	0.954626	-1.931513	0.682228
H	1.710221	-0.685755	1.692297
H	-3.772151	-2.486701	0.689425
H	-2.595493	-0.892638	-3.083182
H	4.411270	-0.881012	-1.762334
H	5.395569	0.149686	-0.747837
H	3.987886	-1.239465	0.619526
H	3.521591	0.449835	0.842864
H	-4.186355	-2.156405	-1.714969
H	4.528067	1.315910	-2.758240
H	2.883725	1.039282	-2.246161
H	-0.371170	-3.352744	1.919901
H	-2.060343	-3.799083	2.088012
H	-1.148945	-3.266108	3.497123
H	-0.690064	-0.487518	-4.273636
H	0.176931	1.038077	-4.264417
H	-1.542550	1.012709	-3.904090
H	-0.814719	3.114620	0.760621
H	-1.670138	1.838732	-0.136261
H	3.240792	2.486654	-0.231065
H	3.663363	3.357320	-1.695622
H	4.933527	2.696943	-0.676191

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	1.786347
O2	C14	1.412451
O2	C10	1.392734
O3	C16	1.210711
N4	C10	1.448418
N4	C16	1.363771
N4	C5	1.426938
C5	C7	1.404963
C5	C6	1.395256
C6	C11	1.393073
C6	C8	1.505041
C7	C9	1.510104
C7	C12	1.387900
C8	C18	1.527816
C8	H22	1.092104
C8	H23	1.088911
C9	H24	1.091021
C9	H25	1.094666
C9	C19	1.520460
C10	H27	1.094424
C10	H26	1.093036
C11	C15	1.379461
C11	H28	1.083659
C12	H29	1.081205
C12	C15	1.387462
C13	C14	1.516291
C13	H31	1.094933
C13	H30	1.093677
C13	C17	1.527386
C14	H33	1.096083
C14	H32	1.099106
C15	H34	1.082227
C16	C20	1.520934
C17	H36	1.092526
C17	H35	1.093061
C17	C21	1.522823
C18	H37	1.090401
C18	H39	1.090152
C18	H38	1.090222
C19	H40	1.090531
C19	H42	1.090734
C19	H41	1.089474
C20	H44	1.087448
C20	H43	1.086888
C21	H46	1.090406
C21	H45	1.089624
C21	H47	1.092073

Total SCF energy

	Value	Units
Total Energy	-1328.97574349	Eh
Nuclear Repulsion	1983.42511435	Eh
Electronic Energy	-3312.40085784	Eh
One Electron Energy	-5758.07963043	Eh
Two Electron Energy	2445.67877259	Eh
Potential Energy	-2653.27413305	Eh
Kinetic Energy	1324.29838956	Eh
Virial Ratio	2.00353195
Dispersion correction	-0.027178553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.40185	-20.71402	-0.31216
y	-6.87835	6.10114	-0.77720
z	-15.76429	15.14342	-0.62087
μ [Debye]			2.65002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97574349	Eh
Final Single Point Energy	-1329.00292204
Nuclear Repulsion	1983.42511435	Eh
Dispersion correction	-0.027178553	Eh

Report data

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