butachlor_CONF177_gas

Title:	butachlor_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368904
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_CONF177_gas
Cl	-2.777442	1.405018	2.155273
O	2.179711	-0.170942	-0.179448
O	0.500049	2.299920	1.557004
N	-0.013764	0.288248	0.646930
C	-0.931837	-0.544246	-0.059410
C	-1.628933	-1.532852	0.647704
C	-1.083248	-0.399179	-1.445041
C	-1.450927	-1.770118	2.124768
C	-0.336431	0.630631	-2.255698
C	1.312186	-0.255199	0.899202
C	-2.505685	-2.353656	-0.052761
C	-1.963843	-1.250091	-2.104606
C	3.947365	0.873099	-1.382906
C	2.877901	1.049114	-0.324812
C	-2.675342	-2.216496	-1.417767
C	-0.310102	1.561016	1.044671
C	4.999281	-0.173246	-1.035585
C	-0.758264	-3.098580	2.425300
C	-1.250940	1.590199	-3.014559
C	-1.743168	2.028501	0.840216
C	6.086842	-0.275377	-2.094509
H	-2.434362	-1.762817	2.600432
H	-0.897117	-0.954587	2.587224
H	0.308136	0.107477	-2.966989
H	0.337350	1.205371	-1.624959
H	1.190390	-1.317990	1.107358
H	1.716961	0.234516	1.789607
H	-3.065330	-3.110509	0.484227
H	-2.087967	-1.157354	-3.176608
H	4.429714	1.844786	-1.529285
H	3.475122	0.622661	-2.338209
H	3.333860	1.343575	0.630486
H	2.202255	1.863693	-0.612075
H	-3.359523	-2.865739	-1.948237
H	5.450274	0.075747	-0.069888
H	4.519268	-1.144837	-0.906097
H	-0.643985	-3.238892	3.500270
H	0.234239	-3.146767	1.976429
H	-1.326290	-3.945748	2.040634
H	-1.904084	1.070934	-3.715369
H	-0.662870	2.307635	-3.586824
H	-1.890350	2.157192	-2.336940
H	-1.756548	3.113665	0.895282
H	-2.180582	1.701459	-0.099367
H	5.668848	-0.544892	-3.065823
H	6.827619	-1.031979	-1.835200
H	6.614420	0.672186	-2.217238

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	1.785449
O2	C10	1.386789
O2	C14	1.413201
O3	C16	1.210293
N4	C16	1.365999
N4	C10	1.455032
N4	C5	1.426471
C5	C7	1.401408
C5	C6	1.401176
C6	C8	1.506552
C6	C11	1.390347
C7	C9	1.508446
C7	C12	1.390872
C8	H22	1.092453
C8	C18	1.528042
C8	H23	1.088881
C9	H25	1.087262
C9	H24	1.093202
C9	C19	1.527405
C10	H27	1.093839
C10	H26	1.089811
C11	C15	1.382331
C11	H28	1.083691
C12	H29	1.083141
C12	C15	1.382721
C13	H30	1.094652
C13	H31	1.094686
C13	C14	1.514694
C13	C17	1.523810
C14	H33	1.096611
C14	H32	1.098727
C15	H34	1.082136
C16	C20	1.521191
C17	H36	1.091407
C17	C21	1.521361
C17	H35	1.094515
C18	H39	1.090099
C18	H37	1.090095
C18	H38	1.090353
C19	H41	1.089967
C19	H42	1.090639
C19	H40	1.089664
C20	H44	1.086786
C20	H43	1.086643
C21	H45	1.091242
C21	H46	1.090155
C21	H47	1.091456

Total SCF energy

	Value	Units
Total Energy	-1328.97703342	Eh
Nuclear Repulsion	1959.50727287	Eh
Electronic Energy	-3288.48430629	Eh
One Electron Energy	-5710.02441355	Eh
Two Electron Energy	2421.54010726	Eh
Potential Energy	-2653.28378850	Eh
Kinetic Energy	1324.30675508	Eh
Virial Ratio	2.00352658
Dispersion correction	-0.026444935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.41024	-26.61547	-0.20523
y	-8.00040	7.39264	-0.60776
z	-16.87077	16.05985	-0.81092
μ [Debye]			2.62814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97703342	Eh
Final Single Point Energy	-1329.00347836
Nuclear Repulsion	1959.50727287	Eh
Dispersion correction	-0.026444935	Eh

Report data

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