butachlor_CONF796_gas

Title:	butachlor_CONF796_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368800
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_CONF796_gas
Cl	-2.912426	0.737481	2.163823
O	2.200320	1.404101	-0.104735
O	-0.493061	3.062473	1.447985
N	0.041832	0.986399	0.693724
C	-0.338142	-0.178597	-0.036087
C	-0.450618	-1.399347	0.637711
C	-0.552283	-0.074873	-1.420250
C	-0.200075	-1.516225	2.120399
C	-0.414299	1.253549	-2.125785
C	1.435290	1.126092	1.033657
C	-0.785142	-2.528976	-0.104738
C	-0.899651	-1.226337	-2.115016
C	3.406380	-0.671402	-0.591184
C	3.465633	0.777612	-0.130752
C	-1.012283	-2.443852	-1.464244
C	-0.833271	1.998040	0.990235
C	2.977420	-0.837420	-2.042935
C	-1.135419	-2.474843	2.848083
C	-0.397807	1.190296	-3.645845
C	-2.310907	1.697012	0.780247
C	2.786237	-2.296481	-2.427211
H	-0.286049	-0.534303	2.583856
H	0.835104	-1.837870	2.281287
H	0.496057	1.741564	-1.778531
H	-1.231536	1.918707	-1.823981
H	1.766015	0.192680	1.502540
H	1.525656	1.929366	1.767441
H	-0.878485	-3.487346	0.388297
H	-1.073597	-1.182421	-3.181174
H	2.730477	-1.242874	0.055424
H	4.397886	-1.113260	-0.447582
H	3.953996	0.841834	0.850648
H	4.078519	1.362183	-0.820745
H	-1.276732	-3.331224	-2.024514
H	2.043478	-0.298030	-2.208360
H	3.722726	-0.372802	-2.695984
H	-2.177322	-2.216972	2.663125
H	-0.962337	-2.422132	3.922538
H	-0.987096	-3.512936	2.551903
H	0.399985	0.544117	-4.014379
H	-0.225780	2.185723	-4.053561
H	-1.340575	0.831495	-4.059886
H	-2.852605	2.638862	0.772617
H	-2.534159	1.134553	-0.122300
H	2.004465	-2.755686	-1.820223
H	3.702527	-2.872514	-2.284664
H	2.491342	-2.399601	-3.471697

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	1.787962
O2	C10	1.399463
O2	C14	1.412155
O3	C16	1.207599
N4	C10	1.441109
N4	C5	1.426261
N4	C16	1.370088
C5	C7	1.404465
C5	C6	1.398887
C6	C11	1.392551
C6	C8	1.508243
C7	C9	1.510472
C7	C12	1.388969
C8	H22	1.089199
C8	H23	1.095872
C8	C18	1.524251
C9	C19	1.521465
C9	H25	1.096083
C9	H24	1.089721
C10	H27	1.091721
C10	H26	1.095668
C11	H28	1.081790
C11	C15	1.380976
C12	C15	1.385111
C12	H29	1.081147
C13	H30	1.096142
C13	H31	1.094963
C13	C17	1.522875
C13	C14	1.521562
C14	H33	1.092448
C14	H32	1.098075
C15	H34	1.082250
C16	C20	1.522538
C17	H35	1.091125
C17	H36	1.094451
C17	C21	1.520881
C18	H39	1.089660
C18	H37	1.089160
C18	H38	1.089582
C19	H42	1.090403
C19	H41	1.089358
C19	H40	1.090796
C20	H44	1.086643
C20	H43	1.086543
C21	H45	1.091087
C21	H47	1.090205
C21	H46	1.091660

Total SCF energy

	Value	Units
Total Energy	-1328.97322255	Eh
Nuclear Repulsion	2030.15578047	Eh
Electronic Energy	-3359.12900302	Eh
One Electron Energy	-5851.22521042	Eh
Two Electron Energy	2492.09620740	Eh
Potential Energy	-2653.28105464	Eh
Kinetic Energy	1324.30783209	Eh
Virial Ratio	2.00352289
Dispersion correction	-0.029928825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.11938	-20.65089	0.46849
y	-14.71748	13.49912	-1.21836
z	-17.38637	16.66697	-0.71941
μ [Debye]			3.78842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97322255	Eh
Final Single Point Energy	-1329.00315137
Nuclear Repulsion	2030.15578047	Eh
Dispersion correction	-0.029928825	Eh

Report data

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