metolachlor_CONF40_gas

Title:	metolachlor_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367426
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_CONF40_gas
Cl	2.160706	2.549103	0.587497
O	-2.805942	-1.203102	0.042521
O	-1.233888	2.353807	1.231948
N	-0.467385	0.685051	-0.097742
C	-1.641324	0.717553	-0.986383
C	0.469549	-0.374230	-0.282733
C	0.555878	-1.420639	0.649511
C	-2.903092	0.138414	-0.343437
C	1.276411	-0.359646	-1.429732
C	-1.943192	2.092618	-1.576607
C	-0.255582	-1.450667	1.922687
C	-0.348675	1.590271	0.912942
C	1.470305	-2.442022	0.404727
C	2.160922	-1.409695	-1.639621
C	1.213281	0.757232	-2.428480
C	2.260700	-2.445984	-0.729185
C	-0.815413	-2.820787	2.288277
C	0.997123	1.671896	1.623239
C	-2.741933	-2.117521	-1.015336
H	-1.367005	0.071190	-1.822908
H	-3.153183	0.709171	0.551511
H	-3.730421	0.274777	-1.058073
H	-2.593910	1.970024	-2.443451
H	-1.034211	2.585938	-1.916632
H	-2.439631	2.752482	-0.870394
H	0.372984	-1.100473	2.749698
H	-1.086502	-0.753643	1.858961
H	1.565473	-3.252656	1.115180
H	2.789667	-1.402674	-2.521344
H	2.103712	0.758776	-3.055402
H	0.354023	0.663568	-3.096272
H	1.148077	1.729419	-1.943907
H	2.962086	-3.252346	-0.898711
H	-0.037139	-3.541696	2.537553
H	-1.407248	-3.232331	1.472776
H	-1.464856	-2.736405	3.158800
H	0.861733	2.250609	2.532741
H	1.443105	0.711313	1.863259
H	-2.866333	-3.115715	-0.596598
H	-1.782887	-2.097756	-1.546114
H	-3.542735	-1.953956	-1.748779

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	1.787786
O2	C8	1.399309
O2	C19	1.399757
O3	C12	1.211757
N4	C12	1.361983
N4	C5	1.472709
N4	C6	1.426234
C5	C8	1.529980
C5	C10	1.526530
C5	H20	1.092158
C6	C9	1.402443
C6	C7	1.404102
C7	C11	1.510082
C7	C13	1.392594
C8	H21	1.090523
C8	H22	1.101714
C9	C15	1.499633
C9	C14	1.388890
C10	H24	1.088682
C10	H23	1.090817
C10	H25	1.086558
C11	H26	1.096211
C11	H27	1.086431
C11	C17	1.524564
C12	C18	1.523928
C13	C16	1.382207
C13	H28	1.082094
C14	C16	1.383020
C14	H29	1.082961
C15	H30	1.088991
C15	H32	1.088214
C15	H31	1.092265
C16	H33	1.082082
C17	H36	1.089361
C17	H35	1.088430
C17	H34	1.089752
C18	H38	1.085923
C18	H37	1.086477
C19	H40	1.096305
C19	H41	1.098169
C19	H39	1.089591

Total SCF energy

	Value	Units
Total Energy	-1250.33196980	Eh
Nuclear Repulsion	1747.11102778	Eh
Electronic Energy	-2997.44299757	Eh
One Electron Energy	-5181.64224211	Eh
Two Electron Energy	2184.19924454	Eh
Potential Energy	-2496.40558345	Eh
Kinetic Energy	1246.07361365	Eh
Virial Ratio	2.00341742
Dispersion correction	-0.026018600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.35261	14.47392	0.12131
y	-15.42428	14.24520	-1.17909
z	-6.27003	5.52954	-0.74049
μ [Debye]			3.55242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3319698	Eh
Final Single Point Energy	-1250.3579884
Nuclear Repulsion	1747.11102778	Eh
Dispersion correction	-0.026018600	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License