metolachlor_CONF161_gas

Title:	metolachlor_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367436
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_CONF161_gas
Cl	1.239748	2.982760	2.309328
O	-3.821235	0.133404	-1.129095
O	-1.179780	1.604574	1.555373
N	-0.354275	0.103314	0.073745
C	-1.707904	-0.411362	-0.212858
C	0.806370	-0.568345	-0.411740
C	1.385103	-1.594315	0.346628
C	-2.501126	0.593060	-1.050486
C	1.357712	-0.176480	-1.637965
C	-1.675366	-1.771548	-0.890982
C	0.830655	-2.021891	1.683984
C	-0.233165	1.101457	1.003141
C	2.530008	-2.215032	-0.145096
C	2.497541	-0.825548	-2.095471
C	0.751020	0.923170	-2.458075
C	3.081064	-1.839809	-1.355970
C	0.623968	-3.528372	1.821276
C	1.203383	1.538496	1.291908
C	-4.663445	1.000828	-1.828669
H	-2.227161	-0.510908	0.745283
H	-2.460423	1.587107	-0.590401
H	-2.056744	0.674500	-2.054137
H	-1.171366	-2.523460	-0.286546
H	-1.180915	-1.738705	-1.863202
H	-2.697751	-2.108558	-1.047903
H	1.513306	-1.687424	2.472470
H	-0.116211	-1.520590	1.883405
H	3.000545	-3.001565	0.431401
H	2.935566	-0.526730	-3.039674
H	0.418909	1.764715	-1.850761
H	1.465240	1.299533	-3.189110
H	-0.120109	0.568951	-3.012061
H	3.972737	-2.332413	-1.720826
H	1.559022	-4.083372	1.751585
H	-0.042139	-3.910634	1.047701
H	0.179687	-3.762384	2.788299
H	1.745615	0.746288	1.808582
H	1.748646	1.750389	0.372804
H	-4.722499	1.990734	-1.358544
H	-5.662011	0.565292	-1.835759
H	-4.343276	1.143183	-2.869655

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	1.767021
O2	C8	1.400054
O2	C19	1.396834
O3	C12	1.205888
N4	C5	1.476260
N4	C12	1.369209
N4	C6	1.426155
C5	H20	1.094336
C5	C10	1.520203
C5	C8	1.529603
C6	C9	1.400416
C6	C7	1.400953
C7	C13	1.392081
C7	C11	1.509555
C8	H21	1.096113
C8	H22	1.100647
C9	C15	1.499962
C9	C14	1.389176
C10	H24	1.091225
C10	H23	1.088453
C10	H25	1.087875
C11	H26	1.095258
C11	C17	1.526779
C11	H27	1.089783
C12	C18	1.529071
C13	H28	1.082769
C13	C16	1.382270
C14	C16	1.384228
C14	H29	1.082902
C15	H31	1.089115
C15	H30	1.089645
C15	H32	1.091438
C16	H33	1.082063
C17	H36	1.089624
C17	H34	1.089591
C17	H35	1.090065
C18	H37	1.090211
C18	H38	1.089478
C19	H40	1.089438
C19	H39	1.097460
C19	H41	1.098374

Total SCF energy

	Value	Units
Total Energy	-1250.33252877	Eh
Nuclear Repulsion	1679.85372446	Eh
Electronic Energy	-2930.18625323	Eh
One Electron Energy	-5046.87362397	Eh
Two Electron Energy	2116.68737074	Eh
Potential Energy	-2496.40305804	Eh
Kinetic Energy	1246.07052927	Eh
Virial Ratio	2.00342035
Dispersion correction	-0.023151538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.63551	10.37063	0.73511
y	-18.73707	17.54808	-1.18900
z	-14.27190	12.94115	-1.33076
μ [Debye]			4.90575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33252877	Eh
Final Single Point Energy	-1250.35568031
Nuclear Repulsion	1679.85372446	Eh
Dispersion correction	-0.023151538	Eh

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