butachlor_CONF391_gas

Title:	butachlor_CONF391_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368855
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_CONF391_gas
Cl	-1.742015	2.678675	0.198266
O	2.324753	-0.343534	0.204562
O	0.556216	1.577221	2.497638
N	0.075868	-0.060972	1.003802
C	-0.888785	-0.733624	0.193013
C	-1.742135	-1.664952	0.799615
C	-0.944505	-0.482318	-1.184917
C	-1.692560	-1.992037	2.270289
C	-0.004716	0.484113	-1.858458
C	1.383654	-0.684537	1.163684
C	-2.668952	-2.334680	0.009131
C	-1.882369	-1.183394	-1.936707
C	4.101343	1.084144	-0.569725
C	2.898719	0.940811	0.342032
C	-2.738694	-2.098385	-1.350677
C	-0.231801	1.043556	1.750231
C	3.818782	0.989888	-2.070921
C	-0.989570	-3.320262	2.548093
C	-0.587872	1.222625	-3.056107
C	-1.642768	1.598468	1.617135
C	3.753678	-0.428501	-2.623435
H	-2.715105	-2.047581	2.651966
H	-1.201987	-1.203883	2.841729
H	0.888506	-0.062894	-2.169633
H	0.341914	1.219019	-1.135507
H	1.239652	-1.760633	1.073183
H	1.741365	-0.457209	2.172808
H	-3.342247	-3.047490	0.470755
H	-1.950314	-1.009386	-3.001970
H	4.868445	0.356409	-0.287783
H	4.524664	2.068346	-0.349640
H	3.203903	1.107478	1.382721
H	2.167448	1.722914	0.100744
H	-3.463616	-2.625265	-1.957315
H	2.890340	1.523643	-2.299581
H	4.605122	1.530162	-2.604392
H	-0.987958	-3.542933	3.615123
H	0.046662	-3.302717	2.211091
H	-1.484135	-4.144714	2.034466
H	-0.793311	0.563816	-3.899835
H	0.119867	1.972890	-3.408636
H	-1.513947	1.734101	-2.794016
H	-2.409320	0.836495	1.501855
H	-1.849832	2.198833	2.499058
H	3.587045	-0.419452	-3.701328
H	2.958905	-1.012414	-2.164554
H	4.690888	-0.957787	-2.443329

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	1.786025
O2	C10	1.386314
O2	C14	1.413463
O3	C16	1.210118
N4	C10	1.457635
N4	C5	1.428424
N4	C16	1.368137
C5	C7	1.401767
C5	C6	1.401265
C6	C11	1.390104
C6	C8	1.507423
C7	C9	1.506934
C7	C12	1.391504
C8	H23	1.090134
C8	H22	1.092868
C8	C18	1.528251
C9	H25	1.087611
C9	H24	1.092654
C9	C19	1.523100
C10	H26	1.089454
C10	H27	1.094517
C11	C15	1.381947
C11	H28	1.083753
C12	H29	1.081518
C12	C15	1.383449
C13	H30	1.094319
C13	C14	1.515965
C13	H31	1.093751
C13	C17	1.530462
C14	H32	1.097246
C14	H33	1.097571
C15	H34	1.082185
C16	C20	1.521995
C17	H35	1.095073
C17	H36	1.093077
C17	C21	1.523594
C18	H39	1.090013
C18	H37	1.090017
C18	H38	1.089796
C19	H40	1.090005
C19	H42	1.089915
C19	H41	1.089986
C20	H44	1.086785
C20	H43	1.086966
C21	H45	1.090735
C21	H47	1.091304
C21	H46	1.087746

Total SCF energy

	Value	Units
Total Energy	-1328.97404849	Eh
Nuclear Repulsion	2003.86961448	Eh
Electronic Energy	-3332.84366297	Eh
One Electron Energy	-5798.81743380	Eh
Two Electron Energy	2465.97377083	Eh
Potential Energy	-2653.27526673	Eh
Kinetic Energy	1324.30121825	Eh
Virial Ratio	2.00352853
Dispersion correction	-0.028648299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.47198	-18.02696	-0.55498
y	-12.84936	11.90321	-0.94615
z	-9.80692	9.72070	-0.08622
μ [Debye]			2.79671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97404849	Eh
Final Single Point Energy	-1329.00269679
Nuclear Repulsion	2003.86961448	Eh
Dispersion correction	-0.028648299	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License