metolachlor_CONF83_gas

Title:	metolachlor_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367410
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_CONF83_gas
Cl	0.910068	2.461549	2.614357
O	-3.618670	-0.894967	-0.610217
O	-1.012438	2.277943	0.373020
N	-0.201743	0.300433	-0.370353
C	-1.458572	-0.069629	-1.043667
C	0.938582	-0.511810	-0.636527
C	1.054169	-1.752729	0.007488
C	-2.676052	0.024253	-0.120303
C	1.909093	-0.079467	-1.547249
C	-1.678061	0.670065	-2.356128
C	0.059009	-2.224916	1.034417
C	-0.109130	1.477099	0.309984
C	2.158578	-2.545880	-0.273122
C	3.004612	-0.903976	-1.793172
C	1.848645	1.249655	-2.246360
C	3.131503	-2.127456	-1.166028
C	0.294656	-1.615298	2.415566
C	1.216390	1.742231	1.020516
C	-4.839605	-0.830553	0.066202
H	-1.344091	-1.130710	-1.278166
H	-2.389610	-0.221952	0.913491
H	-3.086914	1.039163	-0.107764
H	-0.888066	0.447354	-3.073429
H	-1.726541	1.747583	-2.203599
H	-2.619897	0.346365	-2.798566
H	-0.965222	-2.026927	0.717375
H	0.136366	-3.311426	1.110989
H	2.257156	-3.505309	0.220092
H	3.762070	-0.576921	-2.495176
H	0.858355	1.696482	-2.246096
H	2.532091	1.965868	-1.784282
H	2.160378	1.148200	-3.285920
H	3.985514	-2.758541	-1.373608
H	1.309392	-1.812430	2.763215
H	-0.394558	-2.042335	3.144659
H	0.144697	-0.535978	2.424235
H	1.821430	0.851449	1.166503
H	1.797277	2.459305	0.439392
H	-5.508274	-1.567902	-0.376717
H	-5.310755	0.157268	-0.016800
H	-4.736512	-1.059546	1.135120

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	1.775269
O2	C8	1.404817
O2	C19	1.397274
O3	C12	1.208838
N4	C12	1.362343
N4	C5	1.473064
N4	C6	1.425106
C5	C8	1.530906
C5	H20	1.092698
C5	C10	1.522457
C6	C9	1.399367
C6	C7	1.402853
C7	C13	1.388362
C7	C11	1.505951
C8	H22	1.094992
C8	H21	1.100634
C9	C15	1.502989
C9	C14	1.393002
C10	H23	1.090052
C10	H24	1.089339
C10	H25	1.089765
C11	H27	1.091948
C11	H26	1.090305
C11	C17	1.527984
C12	C18	1.527139
C13	C16	1.385259
C13	H28	1.083274
C14	C16	1.380693
C14	H29	1.083290
C15	H32	1.090025
C15	H30	1.086429
C15	H31	1.092509
C16	H33	1.081985
C17	H34	1.090601
C17	H36	1.089722
C17	H35	1.090391
C18	H38	1.090564
C18	H37	1.086682
C19	H39	1.089486
C19	H41	1.098022
C19	H40	1.097571

Total SCF energy

	Value	Units
Total Energy	-1250.33329551	Eh
Nuclear Repulsion	1696.42423025	Eh
Electronic Energy	-2946.75752576	Eh
One Electron Energy	-5080.10668813	Eh
Two Electron Energy	2133.34916237	Eh
Potential Energy	-2496.40916761	Eh
Kinetic Energy	1246.07587210	Eh
Virial Ratio	2.00341666
Dispersion correction	-0.023870173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.35556	9.99881	0.64325
y	-12.44226	11.30932	-1.13294
z	-10.12965	9.43849	-0.69117
μ [Debye]			3.74865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33329551	Eh
Final Single Point Energy	-1250.35716568
Nuclear Repulsion	1696.42423025	Eh
Dispersion correction	-0.023870173	Eh

Report data

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