metolachlor_CONF68_gas

Title:	metolachlor_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367415
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_CONF68_gas
Cl	1.204897	1.356332	2.812129
O	-3.838738	0.377722	-1.769455
O	-1.575087	1.798966	1.173392
N	-0.507197	0.297794	-0.143423
C	-1.803486	-0.251807	-0.587913
C	0.713940	-0.359482	-0.477621
C	1.186131	-1.400728	0.332075
C	-2.499676	0.726035	-1.551044
C	1.409537	0.045541	-1.623423
C	-1.676580	-1.614726	-1.247042
C	0.434751	-1.867587	1.555625
C	-0.542196	1.333723	0.743345
C	2.366897	-2.036113	-0.043124
C	2.585313	-0.613822	-1.958627
C	0.918607	1.171175	-2.486220
C	3.058627	-1.653169	-1.177267
C	1.313848	-2.320209	2.715432
C	0.790777	1.930463	1.174097
C	-4.719788	0.840644	-0.780131
H	-2.423552	-0.357931	0.306985
H	-2.415702	1.755384	-1.185462
H	-2.002844	0.680069	-2.524214
H	-1.036405	-1.592009	-2.129992
H	-2.668437	-1.930857	-1.567199
H	-1.292388	-2.377183	-0.572690
H	-0.230334	-1.082180	1.911297
H	-0.220827	-2.695992	1.266875
H	2.754507	-2.845201	0.561034
H	3.134025	-0.306385	-2.840253
H	0.561805	2.022781	-1.906519
H	1.711624	1.526633	-3.143040
H	0.090319	0.856373	-3.124405
H	3.974181	-2.161606	-1.449589
H	2.029195	-1.546837	2.991626
H	1.868222	-3.231421	2.491038
H	0.696673	-2.531466	3.588091
H	1.626678	1.692778	0.522280
H	0.669016	3.010106	1.232060
H	-4.688970	1.932443	-0.683001
H	-4.520057	0.417025	0.210553
H	-5.726592	0.549097	-1.077920

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	1.784452
O2	C8	1.400754
O2	C19	1.403320
O3	C12	1.211716
N4	C5	1.476482
N4	C12	1.364086
N4	C6	1.426491
C5	C10	1.519245
C5	H20	1.093886
C5	C8	1.538986
C6	C9	1.400272
C6	C7	1.400987
C7	C11	1.509836
C7	C13	1.392371
C8	H22	1.093625
C8	H21	1.095564
C9	C15	1.500827
C9	C14	1.389090
C10	H25	1.087977
C10	H23	1.090844
C10	H24	1.089137
C11	C17	1.524083
C11	H26	1.088901
C11	H27	1.095178
C12	C18	1.522650
C13	H28	1.081606
C13	C16	1.382540
C14	C16	1.383760
C14	H29	1.082990
C15	H31	1.089330
C15	H30	1.090226
C15	H32	1.091990
C16	H33	1.082084
C17	H35	1.089950
C17	H36	1.089527
C17	H34	1.089086
C18	H38	1.088032
C18	H37	1.086319
C19	H40	1.095810
C19	H41	1.089648
C19	H39	1.096544

Total SCF energy

	Value	Units
Total Energy	-1250.33159435	Eh
Nuclear Repulsion	1710.33331538	Eh
Electronic Energy	-2960.66490973	Eh
One Electron Energy	-5107.90899545	Eh
Two Electron Energy	2147.24408572	Eh
Potential Energy	-2496.39675806	Eh
Kinetic Energy	1246.06516371	Eh
Virial Ratio	2.00342392
Dispersion correction	-0.024687977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.17105	8.98505	0.81400
y	-9.89646	9.38062	-0.51584
z	-11.55421	10.75193	-0.80228
μ [Debye]			3.18724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33159435	Eh
Final Single Point Energy	-1250.35628232
Nuclear Repulsion	1710.33331538	Eh
Dispersion correction	-0.024687977	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License