butachlor_CONF362_gas

Title:	butachlor_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368864
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_CONF362_gas
Cl	-1.780625	3.282499	1.439259
O	2.043514	-0.869485	-0.060336
O	0.538075	1.584032	1.863233
N	-0.142162	-0.242238	0.705964
C	-1.202391	-0.929149	0.041329
C	-2.082282	-1.714995	0.795463
C	-1.345284	-0.808819	-1.347913
C	-1.934851	-1.920170	2.281340
C	-0.410726	0.009049	-2.201424
C	1.102291	-0.958623	0.953232
C	-3.133647	-2.351524	0.142305
C	-2.409661	-1.462722	-1.958061
C	3.839065	0.216923	-1.179601
C	2.755303	0.350293	-0.130658
C	-3.302225	-2.224519	-1.223069
C	-0.333085	0.989272	1.279744
C	4.669972	1.488313	-1.300659
C	-1.437606	-3.322018	2.631179
C	-0.747656	1.497899	-2.256959
C	-1.756409	1.533777	1.184893
C	5.755705	1.377317	-2.360339
H	-2.906049	-1.760772	2.757227
H	-1.260860	-1.183671	2.719395
H	-0.451985	-0.391212	-3.216764
H	0.615790	-0.129429	-1.868574
H	0.853739	-2.016230	1.040968
H	1.506619	-0.608164	1.908204
H	-3.829430	-2.950500	0.718272
H	-2.534996	-1.374765	-3.030467
H	3.382808	-0.018757	-2.146356
H	4.487703	-0.627497	-0.929198
H	3.193963	0.593313	0.846206
H	2.089915	1.182968	-0.390306
H	-4.126227	-2.721908	-1.717513
H	4.015718	2.333441	-1.534164
H	5.125578	1.720573	-0.333660
H	-1.354012	-3.444494	3.711001
H	-0.457447	-3.518353	2.196750
H	-2.116229	-4.090060	2.260430
H	-0.592526	2.001189	-1.303159
H	-1.783928	1.661871	-2.555271
H	-0.112064	2.001194	-2.985740
H	-2.229707	1.321273	0.230162
H	-2.366325	1.064211	1.959658
H	5.329122	1.180734	-3.345097
H	6.446632	0.563833	-2.134295
H	6.339655	2.294825	-2.431719

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	1.767291
O2	C14	1.414018
O2	C10	1.386061
O3	C16	1.205454
N4	C10	1.457056
N4	C16	1.371966
N4	C5	1.427470
C5	C7	1.401746
C5	C6	1.400171
C6	C11	1.391816
C6	C8	1.507204
C7	C12	1.390240
C7	C9	1.506913
C8	C18	1.528011
C8	H22	1.093207
C8	H23	1.090223
C9	H24	1.092166
C9	H25	1.087980
C9	C19	1.527508
C10	H27	1.094657
C10	H26	1.089958
C11	C15	1.381591
C11	H28	1.083801
C12	H29	1.083282
C12	C15	1.384637
C13	C14	1.514136
C13	H30	1.094683
C13	H31	1.093836
C13	C17	1.523645
C14	H33	1.097044
C14	H32	1.098064
C15	H34	1.082058
C16	C20	1.526871
C17	H36	1.093896
C17	H35	1.093990
C17	C21	1.521203
C18	H38	1.089948
C18	H37	1.089956
C18	H39	1.089896
C19	H40	1.089541
C19	H41	1.090750
C19	H42	1.090140
C20	H43	1.086591
C20	H44	1.092131
C21	H46	1.090978
C21	H45	1.091039
C21	H47	1.089915

Total SCF energy

	Value	Units
Total Energy	-1328.97719803	Eh
Nuclear Repulsion	1942.58154948	Eh
Electronic Energy	-3271.55874751	Eh
One Electron Energy	-5676.01609348	Eh
Two Electron Energy	2404.45734597	Eh
Potential Energy	-2653.28530248	Eh
Kinetic Energy	1324.30810445	Eh
Virial Ratio	2.00352569
Dispersion correction	-0.026263567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.85487	-21.46481	-0.60994
y	-12.26187	10.96532	-1.29654
z	-12.67974	12.18527	-0.49447
μ [Debye]			3.85277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97719803	Eh
Final Single Point Energy	-1329.0034616
Nuclear Repulsion	1942.58154948	Eh
Dispersion correction	-0.026263567	Eh

Report data

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