butachlor_CONF722_gas

Title:	butachlor_CONF722_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368811
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_CONF722_gas
Cl	-1.568949	2.709863	2.567848
O	1.894175	-0.168086	-1.265527
O	0.420200	2.432570	0.500158
N	-0.268671	0.508996	-0.483919
C	-1.225710	-0.548797	-0.536047
C	-0.996021	-1.725204	0.196076
C	-2.373940	-0.388039	-1.316693
C	0.257568	-1.885914	1.021037
C	-2.644123	0.847865	-2.135179
C	0.750567	0.575054	-1.518986
C	-1.952664	-2.729819	0.134622
C	-3.306846	-1.421403	-1.347885
C	4.055656	-0.439588	-0.306605
C	2.786901	0.387108	-0.320884
C	-3.100097	-2.580791	-0.629101
C	-0.362086	1.518493	0.441004
C	5.066403	0.087667	0.704952
C	0.291994	-3.094066	1.943893
C	-2.472366	0.605538	-3.633994
C	-1.557722	1.400823	1.383258
C	6.347427	-0.732596	0.733828
H	0.415665	-0.985379	1.620896
H	1.111153	-1.926654	0.341906
H	-2.000517	1.672508	-1.828490
H	-3.668900	1.177941	-1.945783
H	0.986568	1.629986	-1.690415
H	0.317105	0.157512	-2.427732
H	-1.810391	-3.645276	0.691969
H	-4.207165	-1.305382	-1.939643
H	4.499165	-0.445510	-1.306382
H	3.809133	-1.479896	-0.071112
H	2.343074	0.399411	0.682270
H	3.012616	1.430960	-0.575426
H	-3.834891	-3.374806	-0.656772
H	5.305649	1.129731	0.474709
H	4.616085	0.097500	1.701814
H	1.211840	-3.085986	2.527742
H	0.271240	-4.034745	1.392999
H	-0.541894	-3.096857	2.647023
H	-2.684409	1.512599	-4.199896
H	-3.144147	-0.174882	-3.991336
H	-1.456183	0.293008	-3.874489
H	-2.491587	1.436286	0.821757
H	-1.544269	0.450454	1.916669
H	6.146272	-1.771893	0.997144
H	7.057085	-0.340434	1.462173
H	6.839865	-0.731590	-0.239511

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	1.765493
O2	C14	1.413347
O2	C10	1.387205
O3	C16	1.204578
N4	C16	1.372331
N4	C5	1.427434
N4	C10	1.454157
C5	C6	1.404526
C5	C7	1.397742
C6	C8	1.509263
C6	C11	1.388594
C7	C12	1.392526
C7	C9	1.506777
C8	H22	1.093521
C8	C18	1.520684
C8	H23	1.091552
C9	H24	1.090102
C9	C19	1.527962
C9	H25	1.093155
C10	H26	1.094516
C10	H27	1.089977
C11	C15	1.386393
C11	H28	1.081175
C12	C15	1.379701
C12	H29	1.083611
C13	H30	1.093750
C13	H31	1.094747
C13	C14	1.514387
C13	C17	1.524091
C14	H32	1.097019
C14	H33	1.097892
C15	H34	1.082196
C16	C20	1.526838
C17	H36	1.093900
C17	H35	1.093685
C17	C21	1.521410
C18	H38	1.090317
C18	H37	1.089524
C18	H39	1.090765
C19	H42	1.090019
C19	H40	1.089939
C19	H41	1.089972
C20	H44	1.089913
C20	H43	1.090250
C21	H46	1.089905
C21	H45	1.090842
C21	H47	1.090819

Total SCF energy

	Value	Units
Total Energy	-1328.97779637	Eh
Nuclear Repulsion	1927.37512102	Eh
Electronic Energy	-3256.35291739	Eh
One Electron Energy	-5645.57099535	Eh
Two Electron Energy	2389.21807796	Eh
Potential Energy	-2653.28603900	Eh
Kinetic Energy	1324.30824263	Eh
Virial Ratio	2.00352603
Dispersion correction	-0.025171302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.93379	-22.47782	-0.54403
y	-17.88447	16.63144	-1.25303
z	-10.62886	9.95175	-0.67712
μ [Debye]			3.87534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97779637	Eh
Final Single Point Energy	-1329.00296767
Nuclear Repulsion	1927.37512102	Eh
Dispersion correction	-0.025171302	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License