butachlor_CONF414_gas

Title:	butachlor_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368852
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_CONF414_gas
Cl	-3.111947	0.556019	2.113965
O	2.134402	0.474519	0.601219
O	-0.734942	3.013670	1.833260
N	-0.127470	1.144598	0.735370
C	-0.459615	-0.014360	-0.022298
C	-0.522662	-1.259427	0.610414
C	-0.723214	0.121938	-1.394206
C	-0.251479	-1.452061	2.078455
C	-0.688741	1.467860	-2.079462
C	1.264324	1.378039	1.170827
C	-0.854204	-2.372580	-0.154533
C	-1.063874	-1.015919	-2.116558
C	3.507065	-0.302947	-1.185010
C	2.689842	0.850281	-0.642739
C	-1.125398	-2.255841	-1.504400
C	-1.048171	2.031881	1.193407
C	2.677239	-1.527035	-1.554527
C	1.049370	-2.203837	2.352569
C	-0.128122	1.449770	-3.498001
C	-2.510715	1.732355	0.910388
C	3.526372	-2.651972	-2.127826
H	-1.087734	-2.008971	2.507973
H	-0.243226	-0.496323	2.600286
H	-0.109752	2.172993	-1.482597
H	-1.702960	1.882816	-2.110478
H	1.321733	1.257124	2.255717
H	1.530246	2.416091	0.938088
H	-0.914662	-3.342755	0.324387
H	-1.284095	-0.937628	-3.173109
H	4.275983	-0.573739	-0.454981
H	4.041061	0.058469	-2.069588
H	3.322412	1.738495	-0.511277
H	1.907910	1.116733	-1.363860
H	-1.392653	-3.130927	-2.082275
H	2.133227	-1.885944	-0.678982
H	1.910827	-1.239106	-2.280163
H	1.194944	-2.337979	3.424580
H	1.907694	-1.663299	1.959056
H	1.042688	-3.194212	1.895939
H	-0.763670	0.901554	-4.192294
H	0.862087	0.993217	-3.527199
H	-0.039159	2.465791	-3.881098
H	-3.078202	2.651030	1.033296
H	-2.698498	1.311369	-0.073654
H	4.277431	-2.988614	-1.411168
H	4.053440	-2.336544	-3.030243
H	2.913777	-3.514719	-2.389776

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	1.787133
O2	C14	1.413203
O2	C10	1.377620
O3	C16	1.213027
N4	C16	1.358219
N4	C5	1.423926
N4	C10	1.476891
C5	C7	1.403636
C5	C6	1.398031
C6	C8	1.505255
C6	C11	1.390746
C7	C9	1.510718
C7	C12	1.390166
C8	H23	1.088949
C8	H22	1.092683
C8	C18	1.527257
C9	H24	1.090270
C9	C19	1.525409
C9	H25	1.096262
C10	H27	1.096555
C10	H26	1.093116
C11	C15	1.381780
C11	H28	1.083632
C12	C15	1.384171
C12	H29	1.082094
C13	H30	1.094306
C13	C14	1.513884
C13	H31	1.094647
C13	C17	1.524318
C14	H32	1.098340
C14	H33	1.096554
C15	H34	1.082192
C16	C20	1.519490
C17	H36	1.094001
C17	C21	1.521572
C17	H35	1.091487
C18	H37	1.090135
C18	H39	1.090595
C18	H38	1.088005
C19	H40	1.089268
C19	H42	1.089484
C19	H41	1.090783
C20	H43	1.086790
C20	H44	1.086660
C21	H45	1.091337
C21	H47	1.090056
C21	H46	1.091628

Total SCF energy

	Value	Units
Total Energy	-1328.97197783	Eh
Nuclear Repulsion	2037.02328228	Eh
Electronic Energy	-3365.99526011	Eh
One Electron Energy	-5864.96750061	Eh
Two Electron Energy	2498.97224050	Eh
Potential Energy	-2653.27905923	Eh
Kinetic Energy	1324.30708141	Eh
Virial Ratio	2.00352252
Dispersion correction	-0.030645804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.28329	-25.93257	0.35072
y	-11.33689	10.75480	-0.58210
z	-20.25889	18.84853	-1.41036
μ [Debye]			3.97931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97197783	Eh
Final Single Point Energy	-1329.00262363
Nuclear Repulsion	2037.02328228	Eh
Dispersion correction	-0.030645804	Eh

Report data

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