metolachlor_CONF145_gas

Title:	metolachlor_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367441
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF145_gas
Cl	1.697104	2.001472	2.319744
O	-2.519803	-0.164967	-2.250191
O	-1.112438	2.439957	0.844828
N	-0.584609	0.365439	0.110685
C	-2.017393	0.007056	0.089792
C	0.409231	-0.568359	-0.306637
C	0.916265	-1.497036	0.615487
C	-2.761268	0.599091	-1.102700
C	0.871090	-0.539259	-1.629076
C	-2.261415	-1.492121	0.183232
C	0.520292	-1.501258	2.071986
C	-0.273467	1.624197	0.527883
C	1.832928	-2.440772	0.164491
C	1.798925	-1.494204	-2.031296
C	0.458630	0.503307	-2.628824
C	2.263692	-2.451037	-1.149344
C	1.704674	-1.567409	3.031732
C	1.200090	1.998562	0.603789
C	-3.172596	0.326693	-3.382352
H	-2.453631	0.477498	0.973522
H	-3.835659	0.598915	-0.858051
H	-2.476788	1.649309	-1.249353
H	-1.802481	-2.049448	-0.630195
H	-3.336259	-1.671751	0.139510
H	-1.907851	-1.899612	1.127248
H	-0.068623	-0.614713	2.303828
H	-0.134583	-2.356761	2.263019
H	2.223073	-3.177053	0.855395
H	2.162068	-1.479323	-3.052041
H	-0.127305	0.060583	-3.433071
H	-0.137966	1.304155	-2.201609
H	1.343280	0.954139	-3.080841
H	2.976798	-3.194645	-1.480298
H	2.403314	-0.752965	2.850403
H	2.252192	-2.506018	2.950401
H	1.356524	-1.485579	4.061284
H	1.872611	1.336097	0.067909
H	1.314546	3.014082	0.231402
H	-4.262949	0.350384	-3.255321
H	-2.942228	-0.334775	-4.217005
H	-2.845930	1.341601	-3.644973

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	C18	1.786486
O2	C19	1.396301
O2	C8	1.399580
O3	C12	1.212349
N4	C12	1.362107
N4	C5	1.477073
N4	C6	1.426133
C5	C10	1.521778
C5	H20	1.092061
C5	C8	1.525088
C6	C9	1.401073
C6	C7	1.403509
C7	C13	1.390793
C7	C11	1.509371
C8	H21	1.101893
C8	H22	1.097904
C9	C15	1.502186
C9	C14	1.390891
C10	H25	1.087301
C10	H24	1.090627
C10	H23	1.087611
C11	H26	1.089281
C11	C17	1.525860
C11	H27	1.094185
C12	C18	1.522262
C13	H28	1.082438
C13	C16	1.382688
C14	H29	1.083520
C14	C16	1.381802
C15	H32	1.090951
C15	H31	1.086185
C15	H30	1.089099
C16	H33	1.082129
C17	H35	1.089669
C17	H36	1.089900
C17	H34	1.088254
C18	H37	1.085501
C18	H38	1.087682
C19	H39	1.097984
C19	H40	1.089612
C19	H41	1.098052

Total SCF energy

	Value	Units
Total Energy	-1250.33171779	Eh
Nuclear Repulsion	1724.02991900	Eh
Electronic Energy	-2974.36163679	Eh
One Electron Energy	-5135.63824572	Eh
Two Electron Energy	2161.27660894	Eh
Potential Energy	-2496.40885146	Eh
Kinetic Energy	1246.07713368	Eh
Virial Ratio	2.00341438
Dispersion correction	-0.025064091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.46395	10.47471	0.01076
y	-12.43810	11.49568	-0.94241
z	-11.33474	10.20852	-1.12622
μ [Debye]			3.73274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33171779	Eh
Final Single Point Energy	-1250.35678188
Nuclear Repulsion	1724.029919	Eh
Dispersion correction	-0.025064091	Eh

Report data

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