butachlor_CONF88_gas

Title:	butachlor_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368789
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_CONF88_gas
Cl	-2.732306	1.672908	2.065946
O	2.351561	-0.420182	0.186032
O	0.519083	2.075688	1.696336
N	0.054832	0.133932	0.620686
C	-0.883848	-0.659146	-0.106112
C	-1.786451	-1.462136	0.600354
C	-0.879274	-0.627398	-1.507129
C	-1.752625	-1.621269	2.098058
C	0.120342	0.169250	-2.304657
C	1.288246	-0.497201	1.073521
C	-2.735983	-2.180658	-0.120661
C	-1.844086	-1.362892	-2.185044
C	4.310775	0.652087	-0.653066
C	3.037980	0.816505	0.151153
C	-2.775922	-2.124898	-1.500513
C	-0.245672	1.398890	1.048405
C	4.084866	0.307320	-2.120338
C	-1.241119	-2.998797	2.517569
C	-0.270342	1.627362	-2.533704
C	-1.623107	1.945475	0.693128
C	5.385442	0.242758	-2.908152
H	-2.760559	-1.475471	2.491771
H	-1.143076	-0.849441	2.565217
H	0.232521	-0.314784	-3.277348
H	1.099554	0.118460	-1.833738
H	1.077189	-1.558724	1.198663
H	1.547694	-0.069807	2.047259
H	-3.454333	-2.790225	0.414843
H	-1.857156	-1.342140	-3.268152
H	4.942356	-0.108908	-0.184650
H	4.864349	1.593812	-0.583707
H	3.272897	1.147853	1.169961
H	2.415700	1.600131	-0.300220
H	-3.524026	-2.685609	-2.045433
H	3.560601	-0.647514	-2.197464
H	3.424130	1.056748	-2.568966
H	-1.870384	-3.798215	2.126237
H	-1.226676	-3.090147	3.603754
H	-0.228501	-3.179417	2.155430
H	0.425383	2.102181	-3.226009
H	-0.245991	2.210888	-1.613857
H	-1.271073	1.712397	-2.958716
H	-1.535164	3.020385	0.553589
H	-2.077471	1.498338	-0.185776
H	6.056102	-0.516688	-2.502931
H	5.915604	1.196189	-2.878978
H	5.207726	-0.002763	-3.955252

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	1.785846
O2	C10	1.387158
O2	C14	1.414844
O3	C16	1.209430
N4	C10	1.457635
N4	C5	1.427700
N4	C16	1.368709
C5	C7	1.401384
C5	C6	1.399493
C6	C8	1.506514
C6	C11	1.392030
C7	C12	1.389742
C7	C9	1.506629
C8	C18	1.528140
C8	H22	1.091878
C8	H23	1.088809
C9	H25	1.087750
C9	H24	1.092246
C9	C19	1.526823
C10	H27	1.094598
C10	H26	1.089512
C11	C15	1.381556
C11	H28	1.083680
C12	H29	1.083386
C12	C15	1.384758
C13	C14	1.514532
C13	H31	1.094578
C13	C17	1.524069
C13	H30	1.094268
C14	H32	1.096790
C14	H33	1.097743
C15	H34	1.082125
C16	C20	1.523911
C17	C21	1.521945
C17	H36	1.095208
C17	H35	1.092021
C18	H39	1.090488
C18	H38	1.090115
C18	H37	1.090039
C19	H41	1.089594
C19	H42	1.090563
C19	H40	1.090308
C20	H43	1.087491
C20	H44	1.085749
C21	H46	1.091308
C21	H47	1.090083
C21	H45	1.091214

Total SCF energy

	Value	Units
Total Energy	-1328.97708211	Eh
Nuclear Repulsion	1975.66395661	Eh
Electronic Energy	-3304.64103872	Eh
One Electron Energy	-5742.27063140	Eh
Two Electron Energy	2437.62959268	Eh
Potential Energy	-2653.28125866	Eh
Kinetic Energy	1324.30417655	Eh
Virial Ratio	2.00352857
Dispersion correction	-0.027768558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.20774	-25.42220	-0.21446
y	-7.50896	6.83358	-0.67538
z	-17.31258	16.42405	-0.88853
μ [Debye]			2.88875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97708211	Eh
Final Single Point Energy	-1329.00485066
Nuclear Repulsion	1975.66395661	Eh
Dispersion correction	-0.027768558	Eh

Report data

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