butachlor_CONF115_gas

Title:	butachlor_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368946
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_CONF115_gas
Cl	-2.787277	2.314469	1.239174
O	2.186464	-0.043762	-0.649560
O	0.494517	2.288924	1.235827
N	-0.065988	0.485224	-0.020143
C	-1.015276	-0.539648	-0.317667
C	-0.868250	-1.810510	0.255210
C	-2.079345	-0.250798	-1.179501
C	0.298666	-2.184692	1.132702
C	-2.209047	1.051763	-1.924040
C	1.047164	0.693674	-0.937180
C	-1.848534	-2.763165	0.004202
C	-3.040981	-1.233820	-1.396350
C	4.261115	-0.368787	0.470908
C	2.971934	0.425235	0.429498
C	-2.937763	-2.476002	-0.801302
C	-0.266766	1.380101	0.996650
C	5.145022	-0.192488	-0.757668
C	0.142570	-1.783777	2.597912
C	-1.899815	0.888363	-3.411865
C	-1.523728	1.205569	1.839568
C	6.431739	-0.999653	-0.665943
H	1.218371	-1.766254	0.728440
H	0.417017	-3.269325	1.082836
H	-1.562248	1.818419	-1.500538
H	-3.226935	1.428572	-1.805960
H	1.261622	1.766340	-0.970734
H	0.718824	0.367675	-1.923736
H	-1.751823	-3.747280	0.446592
H	-3.883211	-1.014081	-2.041795
H	4.028607	-1.429483	0.612661
H	4.811260	-0.058294	1.364748
H	2.438415	0.311298	1.380758
H	3.182524	1.496143	0.310788
H	-3.697803	-3.226469	-0.974761
H	4.591822	-0.483591	-1.652398
H	5.385381	0.868355	-0.878530
H	-0.796491	-2.148510	3.015500
H	0.173673	-0.703234	2.735234
H	0.954522	-2.200086	3.194447
H	-0.883030	0.528912	-3.573567
H	-2.002680	1.839333	-3.934751
H	-2.573080	0.173959	-3.885924
H	-1.939464	0.202588	1.833976
H	-1.289587	1.499915	2.860123
H	7.059617	-0.853265	-1.544864
H	6.222810	-2.067851	-0.586360
H	7.019622	-0.716000	0.208904

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	1.785130
O2	C14	1.414669
O2	C10	1.387278
O3	C16	1.209428
N4	C16	1.369301
N4	C5	1.428296
N4	C10	1.457229
C5	C6	1.401747
C5	C7	1.399441
C6	C11	1.389789
C6	C8	1.507215
C7	C12	1.392156
C7	C9	1.505930
C8	C18	1.527069
C8	H23	1.092210
C8	H22	1.088290
C9	H24	1.088790
C9	H25	1.091798
C9	C19	1.528381
C10	H26	1.094409
C10	H27	1.089667
C11	C15	1.384817
C11	H28	1.083302
C12	C15	1.381214
C12	H29	1.083622
C13	C14	1.514653
C13	H31	1.094539
C13	C17	1.523736
C13	H30	1.095094
C14	H33	1.097854
C14	H32	1.096595
C15	H34	1.082104
C16	C20	1.523458
C17	H36	1.094426
C17	C21	1.521700
C17	H35	1.091473
C18	H38	1.089678
C18	H39	1.090153
C18	H37	1.090525
C19	H41	1.090108
C19	H40	1.090506
C19	H42	1.090133
C20	H43	1.085743
C20	H44	1.087655
C21	H47	1.091523
C21	H45	1.090029
C21	H46	1.091344

Total SCF energy

	Value	Units
Total Energy	-1328.97727601	Eh
Nuclear Repulsion	1962.38209524	Eh
Electronic Energy	-3291.35937125	Eh
One Electron Energy	-5715.71711578	Eh
Two Electron Energy	2424.35774453	Eh
Potential Energy	-2653.28244217	Eh
Kinetic Energy	1324.30516615	Eh
Virial Ratio	2.00352797
Dispersion correction	-0.027124892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.01613	-28.23352	-0.21739
y	-14.17082	13.07064	-1.10018
z	-7.07037	6.83808	-0.23229
μ [Debye]			2.91102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97727601	Eh
Final Single Point Energy	-1329.00440091
Nuclear Repulsion	1962.38209524	Eh
Dispersion correction	-0.027124892	Eh

Report data

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