butachlor_CONF505_gas

Title:	butachlor_CONF505_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368831
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_CONF505_gas
Cl	-2.952000	0.787396	2.081373
O	2.043711	1.276331	-0.407641
O	-0.455633	3.108979	1.429721
N	-0.015513	1.036861	0.609788
C	-0.445273	-0.113722	-0.115976
C	-0.582217	-1.330922	0.561959
C	-0.644994	-0.023657	-1.500972
C	-0.359331	-1.477118	2.044811
C	-0.481774	1.256384	-2.283739
C	1.403712	1.147209	0.828301
C	-0.929227	-2.460792	-0.170939
C	-0.993023	-1.180143	-2.190997
C	3.630094	-0.606441	-0.372331
C	3.401518	0.899502	-0.416035
C	-1.132497	-2.390562	-1.536447
C	-0.845492	2.067625	0.956844
C	2.954731	-1.373122	-1.502459
C	0.849403	-2.347200	2.383949
C	-1.745484	1.684726	-3.027672
C	-2.334885	1.826804	0.765907
C	3.169672	-2.875162	-1.392862
H	-1.254871	-1.921540	2.485545
H	-0.257573	-0.501878	2.518086
H	0.325086	1.111058	-3.006539
H	-0.143470	2.069303	-1.645904
H	1.741223	0.247209	1.354754
H	1.590938	2.011308	1.470358
H	-1.048596	-3.408004	0.341424
H	-1.141145	-1.132891	-3.263092
H	3.306782	-1.018138	0.589398
H	4.711985	-0.772673	-0.404932
H	3.949336	1.384131	0.404375
H	3.810113	1.301853	-1.345707
H	-1.399098	-3.280052	-2.092130
H	1.883412	-1.164706	-1.503731
H	3.337088	-1.012210	-2.462637
H	0.974196	-2.430830	3.463574
H	1.771175	-1.932084	1.974701
H	0.747460	-3.356425	1.984389
H	-2.071177	0.937292	-3.751058
H	-1.570128	2.612483	-3.572378
H	-2.579545	1.859324	-2.346719
H	-2.844416	2.784138	0.832861
H	-2.584684	1.341385	-0.173575
H	2.749942	-3.261611	-0.462307
H	4.229574	-3.135598	-1.410692
H	2.684817	-3.405548	-2.212432

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	1.786519
O2	C14	1.409152
O2	C10	1.397792
O3	C16	1.208313
N4	C10	1.440182
N4	C16	1.368133
N4	C5	1.426628
C5	C7	1.402218
C5	C6	1.399973
C6	C8	1.506619
C6	C11	1.390741
C7	C9	1.509261
C7	C12	1.390942
C8	H23	1.088778
C8	H22	1.092588
C8	C18	1.527447
C9	H25	1.087254
C9	C19	1.527703
C9	H24	1.092970
C10	H27	1.092684
C10	H26	1.095932
C11	C15	1.382340
C11	H28	1.083501
C12	C15	1.383113
C12	H29	1.083310
C13	C14	1.523818
C13	H31	1.095073
C13	H30	1.094965
C13	C17	1.523517
C14	H33	1.092303
C14	H32	1.099110
C15	H34	1.082152
C16	C20	1.520771
C17	H36	1.094713
C17	C21	1.521294
C17	H35	1.091404
C18	H37	1.090026
C18	H39	1.090218
C18	H38	1.090628
C19	H41	1.090040
C19	H42	1.090798
C19	H40	1.089964
C20	H44	1.086581
C20	H43	1.086551
C21	H45	1.091535
C21	H46	1.091575
C21	H47	1.089995

Total SCF energy

	Value	Units
Total Energy	-1328.97258533	Eh
Nuclear Repulsion	2030.58419854	Eh
Electronic Energy	-3359.55678387	Eh
One Electron Energy	-5852.14408683	Eh
Two Electron Energy	2492.58730296	Eh
Potential Energy	-2653.28495768	Eh
Kinetic Energy	1324.31237235	Eh
Virial Ratio	2.00351897
Dispersion correction	-0.030055033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.56249	-23.06540	0.49709
y	-14.98831	13.85988	-1.12842
z	-14.44945	13.66712	-0.78233
μ [Debye]			3.71179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97258533	Eh
Final Single Point Energy	-1329.00264036
Nuclear Repulsion	2030.58419854	Eh
Dispersion correction	-0.030055033	Eh

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