butachlor_CONF633_gas

Title:	butachlor_CONF633_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368822
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_CONF633_gas
Cl	-3.029834	0.712118	2.424555
O	1.869958	0.364221	0.175264
O	-0.714812	3.102152	1.533204
N	-0.254273	1.123068	0.568958
C	-0.683474	-0.055980	-0.109271
C	-0.764559	-1.262370	0.589801
C	-1.018299	0.024215	-1.466346
C	-0.349723	-1.406794	2.029149
C	-0.873897	1.292355	-2.265320
C	1.161793	1.464143	0.629066
C	-1.225789	-2.385961	-0.090047
C	-1.468928	-1.122285	-2.108384
C	3.903882	-0.662872	-0.498908
C	3.255616	0.581684	0.071105
C	-1.578939	-2.321124	-1.424800
C	-1.108889	2.053785	1.067601
C	3.385711	-1.049742	-1.879273
C	0.893848	-2.278481	2.189936
C	0.454274	1.349378	-3.018839
C	-2.593009	1.732910	1.025578
C	4.108953	-2.260612	-2.450514
H	-1.177745	-1.846536	2.589995
H	-0.172440	-0.431724	2.479395
H	-0.965753	2.176504	-1.632864
H	-1.693878	1.351596	-2.985041
H	1.427560	1.724188	1.663047
H	1.358991	2.352575	0.007714
H	-1.312348	-3.325754	0.442202
H	-1.741380	-1.070014	-3.156011
H	3.764691	-1.495989	0.196945
H	4.982405	-0.482662	-0.545170
H	3.685939	0.817990	1.054611
H	3.459661	1.443658	-0.582669
H	-1.942813	-3.204266	-1.933605
H	2.314440	-1.253556	-1.825011
H	3.501443	-0.199970	-2.560121
H	1.170448	-2.361541	3.241431
H	1.736897	-1.853977	1.648183
H	0.730713	-3.288446	1.812321
H	0.538491	2.273819	-3.590604
H	0.546011	0.514283	-3.713689
H	1.300172	1.293454	-2.335767
H	-3.143592	2.665621	1.114046
H	-2.902439	1.205678	0.126304
H	3.985016	-3.134581	-1.809030
H	5.180167	-2.077445	-2.551330
H	3.726095	-2.522860	-3.436729

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	1.786048
O2	C14	1.406480
O2	C10	1.384652
O3	C16	1.212912
N4	C16	1.358399
N4	C5	1.426311
N4	C10	1.457802
C5	C7	1.400068
C5	C6	1.396658
C6	C11	1.391899
C6	C8	1.504882
C7	C9	1.505786
C7	C12	1.389151
C8	H23	1.088537
C8	H22	1.092493
C8	C18	1.527141
C9	H24	1.090943
C9	C19	1.528097
C9	H25	1.092647
C10	H27	1.101942
C10	H26	1.098805
C11	H28	1.083509
C11	C15	1.382203
C12	C15	1.384415
C12	H29	1.083736
C13	H31	1.094453
C13	C14	1.514623
C13	H30	1.094381
C13	C17	1.524328
C14	H32	1.099228
C14	H33	1.100933
C15	H34	1.082232
C16	C20	1.518993
C17	H35	1.091836
C17	C21	1.521710
C17	H36	1.095016
C18	H37	1.090435
C18	H39	1.090521
C18	H38	1.088316
C19	H40	1.090229
C19	H42	1.088696
C19	H41	1.090237
C20	H43	1.086701
C20	H44	1.087389
C21	H45	1.091185
C21	H47	1.089942
C21	H46	1.091427

Total SCF energy

	Value	Units
Total Energy	-1328.97272429	Eh
Nuclear Repulsion	2007.74214555	Eh
Electronic Energy	-3336.71486984	Eh
One Electron Energy	-5806.55113350	Eh
Two Electron Energy	2469.83626367	Eh
Potential Energy	-2653.28253905	Eh
Kinetic Energy	1324.30981476	Eh
Virial Ratio	2.00352101
Dispersion correction	-0.028716499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.52832	-29.91783	0.61049
y	-11.69470	10.96705	-0.72764
z	-19.40761	18.28648	-1.12113
μ [Debye]			3.73489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97272429	Eh
Final Single Point Energy	-1329.00144079
Nuclear Repulsion	2007.74214555	Eh
Dispersion correction	-0.028716499	Eh

Report data

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