butachlor_CONF244_gas

Title:	butachlor_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368887
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_CONF244_gas
Cl	-2.514528	2.303822	1.263788
O	1.992128	-0.283595	-1.175720
O	0.880253	2.322577	0.849276
N	-0.042171	0.571369	-0.258380
C	-1.047435	-0.437806	-0.346918
C	-0.872290	-1.658939	0.318215
C	-2.176641	-0.198009	-1.140238
C	0.330755	-1.959874	1.175984
C	-2.386305	1.074523	-1.918686
C	0.948291	0.619698	-1.324574
C	-1.856558	-2.631902	0.179018
C	-3.141284	-1.194674	-1.237150
C	4.116036	-0.936459	-0.335286
C	3.025713	0.116382	-0.299498
C	-2.985406	-2.403769	-0.586542
C	0.017119	1.478724	0.761465
C	5.235094	-0.669384	0.667705
C	-0.023445	-2.416516	2.588920
C	-2.295583	0.858788	-3.428353
C	-1.077018	1.400289	1.815327
C	6.034906	0.596997	0.388561
H	0.980757	-1.090578	1.240968
H	0.927757	-2.731186	0.681983
H	-1.675811	1.841701	-1.615723
H	-3.372217	1.474171	-1.671499
H	1.307506	1.649574	-1.406729
H	0.441643	0.347317	-2.250096
H	-1.735914	-3.586152	0.676472
H	-4.028383	-1.015016	-1.832892
H	4.530413	-1.000968	-1.345764
H	3.665137	-1.909833	-0.122327
H	2.660647	0.225865	0.729922
H	3.412273	1.099370	-0.597097
H	-3.743410	-3.170876	-0.676660
H	4.816705	-0.623086	1.678054
H	5.912812	-1.526322	0.666443
H	0.881124	-2.577319	3.175453
H	-0.583406	-3.351177	2.596462
H	-0.627410	-1.672729	3.110627
H	-2.462387	1.794736	-3.961631
H	-3.037958	0.141635	-3.778810
H	-1.316679	0.478700	-3.721952
H	-1.395980	0.386514	2.044355
H	-0.711252	1.883765	2.717401
H	6.445396	0.587760	-0.622880
H	6.871670	0.693468	1.080469
H	5.429605	1.498342	0.489692

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	1.785218
O2	C14	1.412814
O2	C10	1.388413
O3	C16	1.210289
N4	C5	1.427175
N4	C10	1.456063
N4	C16	1.366343
C5	C6	1.401515
C5	C7	1.400702
C6	C11	1.390977
C6	C8	1.507862
C7	C12	1.390421
C7	C9	1.506412
C8	C18	1.526554
C8	H23	1.093330
C8	H22	1.087383
C9	H24	1.088646
C9	C19	1.527700
C9	H25	1.092173
C10	H26	1.093814
C10	H27	1.089713
C11	H28	1.082870
C11	C15	1.382904
C12	C15	1.381846
C12	H29	1.083573
C13	C14	1.516100
C13	C17	1.526306
C13	H30	1.094045
C13	H31	1.093672
C14	H33	1.097387
C14	H32	1.097709
C15	H34	1.082194
C16	C20	1.521155
C17	H35	1.094531
C17	H36	1.092541
C17	C21	1.523595
C18	H37	1.090011
C18	H39	1.090950
C18	H38	1.089589
C19	H41	1.090068
C19	H42	1.090376
C19	H40	1.090049
C20	H44	1.086863
C20	H43	1.087166
C21	H47	1.090431
C21	H46	1.090054
C21	H45	1.091604

Total SCF energy

	Value	Units
Total Energy	-1328.97565695	Eh
Nuclear Repulsion	1963.55849024	Eh
Electronic Energy	-3292.53414719	Eh
One Electron Energy	-5718.08807711	Eh
Two Electron Energy	2425.55392992	Eh
Potential Energy	-2653.27814005	Eh
Kinetic Energy	1324.30248310	Eh
Virial Ratio	2.00352878
Dispersion correction	-0.026712728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.39068	-25.55473	-0.16405
y	-13.44477	12.39525	-1.04952
z	-4.28970	4.23271	-0.05698
μ [Debye]			2.70395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97565695	Eh
Final Single Point Energy	-1329.00236967
Nuclear Repulsion	1963.55849024	Eh
Dispersion correction	-0.026712728	Eh

Report data

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