butachlor_CONF1168_gas

Title:	butachlor_CONF1168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368945
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_CONF1168_gas
Cl	-2.982753	1.290560	1.946692
O	2.222347	0.573554	0.014412
O	0.151862	2.614729	1.499974
N	0.005059	0.506268	0.679640
C	-0.715084	-0.472773	-0.068217
C	-1.335049	-1.524239	0.619156
C	-0.767648	-0.387171	-1.466504
C	-1.250237	-1.695547	2.112974
C	-0.105615	0.710590	-2.262250
C	1.361265	0.213155	1.050980
C	-2.038154	-2.472730	-0.114632
C	-1.473631	-1.366409	-2.158360
C	4.422473	0.817367	-0.859192
C	3.579740	0.394039	0.327931
C	-2.110577	-2.397868	-1.493186
C	-0.499979	1.745741	0.972608
C	4.150196	0.045847	-2.147907
C	-0.387502	-2.892017	2.512695
C	-1.095230	1.579115	-3.037769
C	-1.966885	1.980430	0.647408
C	4.416630	-1.449698	-2.043428
H	-2.259802	-1.834504	2.506120
H	-0.872681	-0.792238	2.589216
H	0.583977	0.243857	-2.971124
H	0.515446	1.338028	-1.628108
H	1.432991	-0.863013	1.254968
H	1.602984	0.753219	1.972831
H	-2.538192	-3.279793	0.407703
H	-1.519109	-1.319467	-3.239905
H	5.473204	0.698070	-0.577264
H	4.270661	1.885683	-1.033512
H	3.783049	-0.655270	0.590895
H	3.855734	0.995738	1.205986
H	-2.660607	-3.145202	-2.049980
H	3.118638	0.213748	-2.464639
H	4.779253	0.467442	-2.936001
H	-0.349035	-2.995086	3.597256
H	0.636499	-2.788170	2.151999
H	-0.779215	-3.824189	2.105296
H	-1.779516	2.107191	-2.373049
H	-1.702870	0.993561	-3.727661
H	-0.566715	2.331670	-3.622839
H	-2.143157	3.052413	0.624545
H	-2.292406	1.531825	-0.286561
H	4.299339	-1.937354	-3.011352
H	3.728738	-1.939772	-1.353829
H	5.432602	-1.650110	-1.697370

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	1.787749
O2	C14	1.404648
O2	C10	1.394928
O3	C16	1.207540
N4	C10	1.436351
N4	C16	1.370105
N4	C5	1.427031
C5	C7	1.401891
C5	C6	1.400864
C6	C8	1.505999
C6	C11	1.390121
C7	C12	1.391396
C7	C9	1.508834
C8	H23	1.088725
C8	C18	1.528276
C8	H22	1.092289
C9	H25	1.086983
C9	H24	1.093563
C9	C19	1.528104
C10	H26	1.097676
C10	H27	1.095402
C11	H28	1.083615
C11	C15	1.382483
C12	H29	1.083518
C12	C15	1.382774
C13	C14	1.516135
C13	H30	1.094418
C13	H31	1.093039
C13	C17	1.526488
C14	H33	1.099634
C14	H32	1.100697
C15	H34	1.082156
C16	C20	1.520739
C17	C21	1.522681
C17	H35	1.092072
C17	H36	1.092953
C18	H37	1.090126
C18	H39	1.090118
C18	H38	1.090625
C19	H42	1.089942
C19	H40	1.090396
C19	H41	1.089977
C20	H44	1.086052
C20	H43	1.086620
C21	H47	1.091843
C21	H45	1.090157
C21	H46	1.090374

Total SCF energy

	Value	Units
Total Energy	-1328.97502200	Eh
Nuclear Repulsion	1976.40559117	Eh
Electronic Energy	-3305.38061317	Eh
One Electron Energy	-5743.86080379	Eh
Two Electron Energy	2438.48019062	Eh
Potential Energy	-2653.27955492	Eh
Kinetic Energy	1324.30453292	Eh
Virial Ratio	2.00352675
Dispersion correction	-0.026509323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.09723	-25.84613	0.25110
y	-11.98439	10.90975	-1.07464
z	-15.66837	14.91859	-0.74978
μ [Debye]			3.39126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.975022	Eh
Final Single Point Energy	-1329.00153133
Nuclear Repulsion	1976.40559117	Eh
Dispersion correction	-0.026509323	Eh

Report data

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