butachlor_CONF210_gas

Title:	butachlor_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368894
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_CONF210_gas
Cl	-0.762750	2.679964	0.060377
O	2.294237	-1.111927	-0.016625
O	1.122195	0.946343	2.351105
N	0.145391	-0.431087	0.838771
C	-1.042883	-0.825976	0.151371
C	-2.072058	-1.433617	0.883647
C	-1.147859	-0.634429	-1.232555
C	-1.974710	-1.716311	2.360781
C	-0.025554	-0.026219	-2.030586
C	1.269523	-1.365889	0.878619
C	-3.225362	-1.824596	0.213380
C	-2.316184	-1.052634	-1.862488
C	3.271558	1.124333	-0.254378
C	3.343108	-0.247766	0.393969
C	-3.347904	-1.637783	-1.150839
C	0.193225	0.689646	1.617634
C	3.458699	1.106462	-1.766806
C	-1.484603	-3.134813	2.646798
C	-0.460759	0.782367	-3.244700
C	-0.973746	1.660845	1.513373
C	3.225455	2.473639	-2.393150
H	-2.963602	-1.587873	2.807050
H	-1.323269	-1.006405	2.871505
H	0.650311	-0.826109	-2.346098
H	0.570969	0.611427	-1.383326
H	0.860397	-2.340439	0.611992
H	1.638888	-1.410095	1.908834
H	-4.032860	-2.282997	0.772178
H	-2.426606	-0.914188	-2.929442
H	4.052326	1.744111	0.198656
H	2.327972	1.612880	0.001897
H	4.279135	-0.735809	0.103237
H	3.353525	-0.145705	1.482990
H	-4.249980	-1.947636	-1.662106
H	4.468512	0.757057	-2.003375
H	2.778235	0.380044	-2.215698
H	-1.457771	-3.327325	3.719392
H	-0.480587	-3.298311	2.256211
H	-2.138455	-3.876454	2.188076
H	-1.178884	1.554019	-2.967022
H	-0.910312	0.168181	-4.025242
H	0.403599	1.276312	-3.688948
H	-1.947727	1.184294	1.438478
H	-0.948015	2.315669	2.380111
H	2.211035	2.825876	-2.195061
H	3.362900	2.449941	-3.474554
H	3.911910	3.220408	-1.990504

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	1.787266
O2	C14	1.419680
O2	C10	1.384196
O3	C16	1.211139
N4	C16	1.365635
N4	C10	1.462572
N4	C5	1.428444
C5	C7	1.401057
C5	C6	1.401662
C6	C11	1.390048
C6	C8	1.507089
C7	C9	1.505437
C7	C12	1.391652
C8	C18	1.527795
C8	H22	1.092502
C8	H23	1.090496
C9	H25	1.086912
C9	H24	1.093693
C9	C19	1.522264
C10	H27	1.095321
C10	H26	1.090056
C11	C15	1.382393
C11	H28	1.083716
C12	H29	1.081550
C12	C15	1.383217
C13	H30	1.094972
C13	C17	1.524067
C13	H31	1.093028
C13	C14	1.519253
C14	H33	1.093843
C14	H32	1.094924
C15	H34	1.082194
C16	C20	1.521814
C17	C21	1.521802
C17	H35	1.094427
C17	H36	1.091888
C18	H39	1.089945
C18	H38	1.089650
C18	H37	1.090064
C19	H41	1.090215
C19	H40	1.090071
C19	H42	1.090162
C20	H44	1.086596
C20	H43	1.086899
C21	H47	1.091333
C21	H46	1.090361
C21	H45	1.091952

Total SCF energy

	Value	Units
Total Energy	-1328.97384506	Eh
Nuclear Repulsion	2024.75209932	Eh
Electronic Energy	-3353.72594438	Eh
One Electron Energy	-5840.68735352	Eh
Two Electron Energy	2486.96140914	Eh
Potential Energy	-2653.27338896	Eh
Kinetic Energy	1324.29954390	Eh
Virial Ratio	2.00352964
Dispersion correction	-0.029879368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.15945	-11.98858	-0.82913
y	-7.70973	6.92891	-0.78081
z	-7.95219	8.00027	0.04808
μ [Debye]			2.89746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97384506	Eh
Final Single Point Energy	-1329.00372443
Nuclear Repulsion	2024.75209932	Eh
Dispersion correction	-0.029879368	Eh

Report data

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