butachlor_CONF103_gas

Title:	butachlor_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368961
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_CONF103_gas
Cl	-0.666237	1.672251	2.411692
O	1.936625	-0.596538	-1.214837
O	0.637605	2.557372	-0.483910
N	-0.169968	0.461345	-0.803966
C	-1.220145	-0.485542	-0.607382
C	-1.146388	-1.427238	0.423220
C	-2.311197	-0.457315	-1.489453
C	0.032003	-1.565195	1.348628
C	-2.423722	0.536195	-2.618078
C	0.880528	0.121318	-1.754640
C	-2.214598	-2.306952	0.585216
C	-3.346196	-1.363287	-1.298802
C	3.989731	-0.756044	-0.026730
C	2.841452	0.149300	-0.424713
C	-3.306278	-2.278040	-0.260437
C	-0.185977	1.706510	-0.237241
C	5.075296	-0.028553	0.762251
C	0.828037	-2.838614	1.074055
C	-3.295218	1.742660	-2.273349
C	-1.291550	1.993852	0.769530
C	4.619836	0.495816	2.118172
H	-0.332972	-1.576534	2.378494
H	0.689255	-0.702543	1.277973
H	-2.857778	0.026871	-3.481565
H	-1.442265	0.885040	-2.940082
H	1.222478	1.047810	-2.226206
H	0.436512	-0.521880	-2.514682
H	-2.180983	-3.028933	1.392465
H	-4.193861	-1.348694	-1.973801
H	4.426171	-1.188478	-0.930789
H	3.603031	-1.592675	0.562992
H	2.345102	0.546729	0.467375
H	3.216451	1.014948	-0.988031
H	-4.123646	-2.972313	-0.116149
H	5.913153	-0.713643	0.909359
H	5.468927	0.798231	0.163521
H	0.214893	-3.732452	1.195261
H	1.668210	-2.920368	1.765009
H	1.225514	-2.836775	0.060952
H	-4.291326	1.434130	-1.957078
H	-3.405826	2.397376	-3.137421
H	-2.865421	2.339563	-1.469646
H	-1.536423	3.051885	0.714501
H	-2.191207	1.399173	0.642435
H	4.201530	-0.305122	2.729863
H	3.859042	1.271215	2.028408
H	5.454002	0.927596	2.671124

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	1.786376
O2	C14	1.413960
O2	C10	1.386379
O3	C16	1.209586
N4	C16	1.368163
N4	C5	1.427625
N4	C10	1.457032
C5	C7	1.403296
C5	C6	1.397989
C6	C8	1.504665
C6	C11	1.393274
C7	C12	1.388653
C7	C9	1.507819
C8	C18	1.526649
C8	H23	1.086803
C8	H22	1.092684
C9	C19	1.527711
C9	H25	1.090246
C9	H24	1.092440
C10	H26	1.094391
C10	H27	1.090192
C11	C15	1.381206
C11	H28	1.083530
C12	C15	1.384402
C12	H29	1.083685
C13	H31	1.094194
C13	H30	1.093070
C13	C14	1.515448
C13	C17	1.526495
C14	H33	1.098771
C14	H32	1.095506
C15	H34	1.082093
C16	C20	1.522644
C17	H36	1.094073
C17	C21	1.523459
C17	H35	1.092242
C18	H38	1.090867
C18	H37	1.090680
C18	H39	1.088287
C19	H42	1.089476
C19	H41	1.089728
C19	H40	1.089701
C20	H43	1.087394
C20	H44	1.085900
C21	H45	1.091168
C21	H47	1.089965
C21	H46	1.090004

Total SCF energy

	Value	Units
Total Energy	-1328.97665668	Eh
Nuclear Repulsion	1990.70932777	Eh
Electronic Energy	-3319.68598445	Eh
One Electron Energy	-5772.46280938	Eh
Two Electron Energy	2452.77682494	Eh
Potential Energy	-2653.28543711	Eh
Kinetic Energy	1324.30878044	Eh
Virial Ratio	2.00352476
Dispersion correction	-0.028231907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.54845	-15.40700	-0.85855
y	-8.83115	8.18955	-0.64159
z	-5.67110	5.18519	-0.48591
μ [Debye]			2.99118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97665668	Eh
Final Single Point Energy	-1329.00488858
Nuclear Repulsion	1990.70932777	Eh
Dispersion correction	-0.028231907	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License