butachlor_CONF417_gas

Title:	butachlor_CONF417_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368851
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_CONF417_gas
Cl	-0.816099	1.091391	2.640038
O	2.029334	-0.368822	-0.895848
O	0.915269	2.387322	-0.042755
N	-0.150281	0.476556	-0.604914
C	-1.291916	-0.373655	-0.509817
C	-1.237297	-1.528977	0.281581
C	-2.433200	-0.046775	-1.252840
C	0.007849	-1.908759	1.041816
C	-2.496503	1.155294	-2.159181
C	0.907164	0.135412	-1.540923
C	-2.365676	-2.342681	0.318994
C	-3.538870	-0.885493	-1.178320
C	4.325588	-0.318492	-0.279888
C	3.254242	0.280733	-1.169016
C	-3.505614	-2.027070	-0.398833
C	-0.021007	1.633066	0.104928
C	4.071331	-0.178751	1.218849
C	-0.237616	-2.692056	2.323896
C	-2.085024	0.822066	-3.591949
C	-1.114198	1.962896	1.110344
C	3.996592	1.262488	1.704137
H	0.577199	-1.013880	1.281979
H	0.657342	-2.488667	0.379812
H	-1.874767	1.972797	-1.791742
H	-3.520099	1.536769	-2.163752
H	1.151445	1.021163	-2.137974
H	0.492150	-0.624689	-2.208838
H	-2.358207	-3.239390	0.923533
H	-4.431484	-0.638185	-1.740591
H	5.272460	0.167250	-0.536484
H	4.446724	-1.375260	-0.533526
H	3.161780	1.358783	-1.000495
H	3.541764	0.138799	-2.220042
H	-4.371568	-2.674064	-0.347678
H	3.151220	-0.703967	1.483551
H	4.875028	-0.696703	1.748368
H	-0.641979	-3.687845	2.142469
H	-0.925591	-2.163154	2.983167
H	0.700961	-2.825585	2.860946
H	-2.714100	0.034888	-4.007493
H	-1.052988	0.475838	-3.641756
H	-2.172090	1.697624	-4.235427
H	-1.064589	3.027344	1.323326
H	-2.114845	1.700727	0.775407
H	3.139631	1.790683	1.288941
H	4.895336	1.819186	1.431436
H	3.904840	1.304322	2.789424

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	1.785594
O2	C10	1.389115
O2	C14	1.413132
O3	C16	1.211332
N4	C10	1.452819
N4	C16	1.363122
N4	C5	1.426616
C5	C7	1.400522
C5	C6	1.401450
C6	C11	1.391673
C6	C8	1.507508
C7	C9	1.506795
C7	C12	1.389787
C8	H22	1.087495
C8	H23	1.093793
C8	C18	1.522346
C9	H24	1.090815
C9	H25	1.092379
C9	C19	1.527475
C10	H26	1.095764
C10	H27	1.093664
C11	H28	1.081485
C11	C15	1.383598
C12	C15	1.382716
C12	H29	1.083545
C13	H31	1.093510
C13	C17	1.526560
C13	C14	1.515718
C13	H30	1.094693
C14	H33	1.098849
C14	H32	1.095053
C15	H34	1.082171
C16	C20	1.521419
C17	H35	1.092027
C17	H36	1.092975
C17	C21	1.522583
C18	H38	1.089810
C18	H37	1.089964
C18	H39	1.089578
C19	H42	1.090067
C19	H41	1.089703
C19	H40	1.089983
C20	H43	1.086679
C20	H44	1.087295
C21	H47	1.089962
C21	H46	1.091796
C21	H45	1.088926

Total SCF energy

	Value	Units
Total Energy	-1328.97479181	Eh
Nuclear Repulsion	2001.88307765	Eh
Electronic Energy	-3330.85786946	Eh
One Electron Energy	-5795.16258814	Eh
Two Electron Energy	2464.30471868	Eh
Potential Energy	-2653.28033470	Eh
Kinetic Energy	1324.30554289	Eh
Virial Ratio	2.00352581
Dispersion correction	-0.027934467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.28440	-15.12868	-0.84428
y	-6.21849	5.78027	-0.43822
z	-9.66542	8.75629	-0.90912
μ [Debye]			3.34451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97479181	Eh
Final Single Point Energy	-1329.00272628
Nuclear Repulsion	2001.88307765	Eh
Dispersion correction	-0.027934467	Eh

Report data

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