butachlor_CONF495_gas

Title:	butachlor_CONF495_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368832
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_CONF495_gas
Cl	-1.960983	3.082872	2.094775
O	2.033386	-0.289091	-0.624771
O	0.581852	1.753932	1.769147
N	-0.046183	-0.040197	0.533082
C	-1.099900	-0.782851	-0.077816
C	-1.733404	-1.791580	0.662718
C	-1.490355	-0.499952	-1.392143
C	-1.346974	-2.132067	2.078902
C	-0.841842	0.564141	-2.236797
C	1.296666	-0.597198	0.509279
C	-2.763075	-2.509395	0.065594
C	-2.529616	-1.239701	-1.947903
C	3.549849	1.095652	-1.834794
C	2.587096	1.011128	-0.667083
C	-3.162099	-2.238188	-1.230927
C	-0.284486	1.127146	1.214085
C	4.705973	0.100132	-1.790368
C	-0.605664	-3.463769	2.186841
C	0.026032	-0.024334	-3.347566
C	-1.746992	1.564715	1.218976
C	5.610821	0.257390	-0.576349
H	-2.255098	-2.186065	2.684959
H	-0.738180	-1.343010	2.520507
H	-0.237726	1.232861	-1.625439
H	-1.626196	1.182764	-2.681723
H	1.198207	-1.682411	0.519492
H	1.810767	-0.279138	1.421387
H	-3.266714	-3.283491	0.632648
H	-2.849463	-1.020811	-2.959850
H	3.944343	2.116334	-1.857750
H	2.992551	0.964842	-2.766644
H	3.094835	1.239084	0.278404
H	1.805204	1.770633	-0.786827
H	-3.972908	-2.798224	-1.678176
H	4.313873	-0.917814	-1.828112
H	5.300902	0.227445	-2.698052
H	0.325966	-3.452951	1.621369
H	-1.208241	-4.286923	1.802871
H	-0.361271	-3.686675	3.225289
H	0.834083	-0.620629	-2.928856
H	0.466852	0.769761	-3.951185
H	-0.556137	-0.661747	-4.013849
H	-2.114408	1.699611	0.201858
H	-2.374124	0.803744	1.684556
H	5.087833	0.038682	0.355023
H	6.004948	1.272377	-0.501758
H	6.462478	-0.420620	-0.632387

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	1.765677
O2	C10	1.386995
O2	C14	1.413844
O3	C16	1.204780
N4	C10	1.453981
N4	C5	1.426552
N4	C16	1.372313
C5	C7	1.399979
C5	C6	1.402588
C6	C11	1.389978
C6	C8	1.506930
C7	C12	1.391460
C7	C9	1.505425
C8	H23	1.090072
C8	H22	1.093119
C8	C18	1.527947
C9	H24	1.088991
C9	H25	1.093556
C9	C19	1.527520
C10	H26	1.089718
C10	H27	1.094259
C11	C15	1.383380
C11	H28	1.083710
C12	H29	1.083629
C12	C15	1.382413
C13	C17	1.526321
C13	H30	1.094506
C13	H31	1.093635
C13	C14	1.515779
C14	H33	1.096605
C14	H32	1.097136
C15	H34	1.082166
C16	C20	1.526569
C17	H36	1.092721
C17	C21	1.522275
C17	H35	1.091504
C18	H38	1.090007
C18	H39	1.089857
C18	H37	1.089867
C19	H40	1.088041
C19	H41	1.090534
C19	H42	1.090481
C20	H43	1.089826
C20	H44	1.090475
C21	H46	1.091375
C21	H45	1.090323
C21	H47	1.090026

Total SCF energy

	Value	Units
Total Energy	-1328.97728868	Eh
Nuclear Repulsion	1950.70257545	Eh
Electronic Energy	-3279.67986413	Eh
One Electron Energy	-5692.28424208	Eh
Two Electron Energy	2412.60437795	Eh
Potential Energy	-2653.28522963	Eh
Kinetic Energy	1324.30794095	Eh
Virial Ratio	2.00352588
Dispersion correction	-0.026739358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.68397	-24.18612	-0.50214
y	-16.90615	15.57966	-1.32649
z	-15.88377	15.11165	-0.77212
μ [Debye]			4.10474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97728868	Eh
Final Single Point Energy	-1329.00402804
Nuclear Repulsion	1950.70257545	Eh
Dispersion correction	-0.026739358	Eh

Report data

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