metolachlor_CONF3_gas

Title:	metolachlor_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367431
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_CONF3_gas
Cl	1.862990	1.835393	2.106598
O	-2.085796	-0.689036	-2.084545
O	-0.808759	3.014315	0.338429
N	-0.537409	0.790542	0.007909
C	-2.004354	0.622363	-0.074134
C	0.355505	-0.272085	-0.322885
C	0.701882	-1.235135	0.628414
C	-2.405743	-0.689611	-0.724994
C	0.880768	-0.318344	-1.625367
C	-2.670609	0.725359	1.295952
C	0.220447	-1.205981	2.055046
C	-0.077658	2.053308	0.236377
C	1.559166	-2.266008	0.244550
C	1.729287	-1.362661	-1.964707
C	0.601503	0.762880	-2.628248
C	2.062841	-2.338594	-1.038248
C	-0.693208	-2.374510	2.415433
C	1.424035	2.228333	0.418605
C	-2.051149	-1.968442	-2.649292
H	-2.385758	1.435722	-0.697377
H	-1.930053	-1.532906	-0.205077
H	-3.489841	-0.810807	-0.582259
H	-2.474437	-0.153572	1.910665
H	-3.751177	0.809652	1.175736
H	-2.336163	1.606561	1.837265
H	1.097026	-1.229043	2.706916
H	-0.277088	-0.263271	2.271728
H	1.843565	-3.013648	0.975434
H	2.139123	-1.408172	-2.966259
H	1.196852	1.658389	-2.429003
H	0.866610	0.431182	-3.631347
H	-0.442897	1.060648	-2.643336
H	2.728464	-3.145298	-1.316417
H	-0.996004	-2.315852	3.461036
H	-0.199131	-3.335581	2.270880
H	-1.600404	-2.384019	1.810452
H	2.036254	1.602168	-0.224499
H	1.664237	3.274967	0.251788
H	-3.020334	-2.479521	-2.584517
H	-1.294600	-2.603555	-2.172098
H	-1.793448	-1.860955	-3.702134

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	1.787849
O2	C19	1.398935
O2	C8	1.396691
O3	C12	1.211799
N4	C5	1.478832
N4	C12	1.363139
N4	C6	1.426848
C5	H20	1.093368
C5	C10	1.526971
C5	C8	1.518554
C6	C9	1.405169
C6	C7	1.397287
C7	C11	1.505958
C7	C13	1.394628
C8	H22	1.100150
C8	H21	1.098973
C9	C15	1.500935
C9	C14	1.387708
C10	H23	1.090356
C10	H24	1.090497
C10	H25	1.086918
C11	H27	1.087747
C11	H26	1.092638
C11	C17	1.526468
C12	C18	1.522801
C13	C16	1.380046
C13	H28	1.083531
C14	C16	1.386373
C14	H29	1.083117
C15	H31	1.089272
C15	H30	1.093652
C15	H32	1.086124
C16	H33	1.082221
C17	H34	1.090143
C17	H36	1.090457
C17	H35	1.090259
C18	H37	1.086498
C18	H38	1.086723
C19	H41	1.089238
C19	H40	1.097018
C19	H39	1.097596

Total SCF energy

	Value	Units
Total Energy	-1250.33335840	Eh
Nuclear Repulsion	1755.48326587	Eh
Electronic Energy	-3005.81662427	Eh
One Electron Energy	-5198.37749355	Eh
Two Electron Energy	2192.56086929	Eh
Potential Energy	-2496.41242044	Eh
Kinetic Energy	1246.07906204	Eh
Virial Ratio	2.00341415
Dispersion correction	-0.026628099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.87623	13.96216	0.08593
y	-16.63994	15.04509	-1.59484
z	-6.88817	6.27823	-0.60994
μ [Debye]			4.34561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3333584	Eh
Final Single Point Energy	-1250.3599865
Nuclear Repulsion	1755.48326587	Eh
Dispersion correction	-0.026628099	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License