butachlor_CONF1271_gas

Title:	butachlor_CONF1271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368935
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_CONF1271_gas
Cl	-3.275611	1.919896	0.811957
O	2.183849	0.678006	0.198091
O	-0.192976	2.578733	2.057171
N	-0.083623	1.044861	0.385363
C	-0.553728	-0.171117	-0.196390
C	-0.306954	-1.385751	0.465123
C	-1.189199	-0.124015	-1.440881
C	0.352097	-1.412814	1.823418
C	-1.451763	1.178251	-2.155164
C	1.156362	1.560582	-0.132078
C	-0.711441	-2.559393	-0.157532
C	-1.564022	-1.328406	-2.031012
C	4.203762	-0.429917	-0.363976
C	3.362451	0.816676	-0.553647
C	-1.326253	-2.532457	-1.398759
C	-0.677537	1.646392	1.461968
C	3.551678	-1.693122	-0.915189
C	0.878232	-2.769133	2.270182
C	-2.821973	1.263949	-2.819016
C	-2.054215	1.125928	1.847532
C	4.373661	-2.943378	-0.639990
H	-0.358173	-1.057132	2.579402
H	1.173556	-0.698444	1.835863
H	-0.675903	1.331888	-2.912945
H	-1.358191	2.007103	-1.454747
H	1.318902	2.558353	0.283153
H	1.073383	1.649356	-1.224468
H	-0.536636	-3.513013	0.321185
H	-2.050643	-1.323960	-2.997426
H	4.422448	-0.554020	0.701086
H	5.167973	-0.266791	-0.855144
H	3.923228	1.708617	-0.242027
H	3.126250	0.944404	-1.621614
H	-1.623111	-3.459079	-1.872590
H	2.553025	-1.809919	-0.488981
H	3.405311	-1.580573	-1.993962
H	1.589122	-3.179283	1.551192
H	0.085123	-3.502811	2.416289
H	1.397980	-2.666618	3.222139
H	-3.614878	1.067887	-2.098614
H	-2.934702	0.560673	-3.643686
H	-2.978824	2.262230	-3.226882
H	-2.182315	0.053283	1.731292
H	-2.254708	1.414010	2.875898
H	3.896768	-3.831892	-1.054090
H	4.496413	-3.106291	0.432267
H	5.371718	-2.873129	-1.076131

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	1.787347
O2	C10	1.394160
O2	C14	1.404793
O3	C16	1.207612
N4	C10	1.439193
N4	C16	1.368814
N4	C5	1.427599
C5	C6	1.404932
C5	C7	1.398142
C6	C11	1.388792
C6	C8	1.509982
C7	C12	1.392589
C7	C9	1.508323
C8	H23	1.088703
C8	C18	1.521847
C8	H22	1.096588
C9	H25	1.089190
C9	C19	1.524965
C9	H24	1.095352
C10	H26	1.092878
C10	H27	1.099128
C11	H28	1.081258
C11	C15	1.385411
C12	C15	1.380586
C12	H29	1.082024
C13	C14	1.515841
C13	H31	1.094330
C13	H30	1.094341
C13	C17	1.524709
C14	H32	1.098698
C14	H33	1.101208
C15	H34	1.082252
C16	C20	1.521442
C17	H35	1.092063
C17	H36	1.094460
C17	C21	1.521358
C18	H39	1.089435
C18	H38	1.090253
C18	H37	1.091116
C19	H41	1.089672
C19	H42	1.089735
C19	H40	1.089090
C20	H44	1.086612
C20	H43	1.086503
C21	H45	1.090121
C21	H47	1.091454
C21	H46	1.091487

Total SCF energy

	Value	Units
Total Energy	-1328.97514542	Eh
Nuclear Repulsion	1989.16309048	Eh
Electronic Energy	-3318.13823590	Eh
One Electron Energy	-5769.32164148	Eh
Two Electron Energy	2451.18340557	Eh
Potential Energy	-2653.28338180	Eh
Kinetic Energy	1324.30823638	Eh
Virial Ratio	2.00352404
Dispersion correction	-0.027239145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.48106	-25.04812	0.43294
y	-19.25388	18.20462	-1.04926
z	-9.47866	8.63405	-0.84461
μ [Debye]			3.59620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97514542	Eh
Final Single Point Energy	-1329.00238457
Nuclear Repulsion	1989.16309048	Eh
Dispersion correction	-0.027239145	Eh

Report data

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