butachlor_CONF7_gas

Title:	butachlor_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368815
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_CONF7_gas
Cl	-2.698436	1.308021	2.355584
O	2.106378	-0.169083	-0.353711
O	0.613077	2.118365	1.746761
N	-0.030719	0.247438	0.639301
C	-1.048690	-0.485041	-0.041715
C	-1.723530	-1.502195	0.645654
C	-1.350917	-0.190873	-1.377128
C	-1.416720	-1.876856	2.072127
C	-0.633146	0.863604	-2.178081
C	1.287059	-0.359003	0.750371
C	-2.718960	-2.205435	-0.022667
C	-2.362252	-0.912487	-2.002323
C	3.833066	1.023432	-1.490746
C	2.732465	1.094903	-0.452520
C	-3.043941	-1.912625	-1.334230
C	-0.251800	1.478498	1.192283
C	4.967185	0.071889	-1.130890
C	-0.763476	-3.252806	2.193700
C	0.295923	0.259349	-3.229937
C	-1.664172	2.036862	1.095940
C	6.094655	0.100963	-2.152116
H	-2.350337	-1.872363	2.639112
H	-0.784833	-1.126901	2.545864
H	-0.056111	1.524726	-1.532930
H	-1.375323	1.495714	-2.673673
H	1.144163	-1.435464	0.836313
H	1.753647	0.010701	1.668045
H	-3.259606	-2.983689	0.502932
H	-2.617046	-0.681457	-3.029991
H	4.231518	2.035672	-1.613934
H	3.406064	0.746976	-2.459922
H	3.149215	1.391276	0.518968
H	2.009421	1.869918	-0.733745
H	-3.832749	-2.459607	-1.833738
H	5.361127	0.338951	-0.145204
H	4.578547	-0.944000	-1.038931
H	-0.563220	-3.493488	3.237793
H	0.183234	-3.299722	1.654836
H	-1.402274	-4.038541	1.790197
H	1.055479	-0.361369	-2.758666
H	0.798303	1.043557	-3.797366
H	-0.254371	-0.361357	-3.937569
H	-1.615338	3.105256	1.288119
H	-2.142203	1.858691	0.135823
H	6.531762	1.097656	-2.234357
H	5.738759	-0.182678	-3.143990
H	6.895966	-0.587071	-1.882258

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	1.785389
O2	C10	1.387930
O2	C14	1.414005
O3	C16	1.210326
N4	C10	1.454870
N4	C5	1.427086
N4	C16	1.367543
C5	C7	1.400430
C5	C6	1.400888
C6	C11	1.389993
C6	C8	1.506429
C7	C12	1.390825
C7	C9	1.506201
C8	H23	1.089101
C8	H22	1.092306
C8	C18	1.527988
C9	H24	1.089161
C9	H25	1.093618
C9	C19	1.527971
C10	H27	1.093851
C10	H26	1.089300
C11	C15	1.382587
C11	H28	1.083620
C12	H29	1.083696
C12	C15	1.382506
C13	C14	1.514709
C13	H31	1.094560
C13	H30	1.094792
C13	C17	1.523534
C14	H32	1.097864
C14	H33	1.096599
C15	H34	1.082089
C16	C20	1.521791
C17	H36	1.091571
C17	C21	1.521492
C17	H35	1.094573
C18	H39	1.090072
C18	H37	1.090028
C18	H38	1.090337
C19	H41	1.090570
C19	H40	1.088261
C19	H42	1.090341
C20	H43	1.086639
C20	H44	1.087236
C21	H46	1.091297
C21	H47	1.090098
C21	H45	1.091432

Total SCF energy

	Value	Units
Total Energy	-1328.97853748	Eh
Nuclear Repulsion	1967.30869793	Eh
Electronic Energy	-3296.28723542	Eh
One Electron Energy	-5725.65543955	Eh
Two Electron Energy	2429.36820413	Eh
Potential Energy	-2653.28428229	Eh
Kinetic Energy	1324.30574480	Eh
Virial Ratio	2.00352848
Dispersion correction	-0.027186310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.52635	-28.82628	-0.29993
y	-8.90655	8.40766	-0.49889
z	-18.81293	18.01305	-0.79987
μ [Debye]			2.51452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97853748	Eh
Final Single Point Energy	-1329.00572379
Nuclear Repulsion	1967.30869793	Eh
Dispersion correction	-0.027186310	Eh

Report data

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