metolachlor_CONF14_water

Title:	metolachlor_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367344
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_CONF14_water
Cl	1.737200	1.822139	2.373486
O	-2.167039	-1.439858	-1.053281
O	-0.669478	3.113038	0.482061
N	-0.463708	0.947206	-0.136871
C	-1.892880	0.906450	-0.528331
C	0.390140	-0.174348	-0.376864
C	0.541156	-1.168294	0.597877
C	-2.186290	-0.140391	-1.590312
C	1.060826	-0.248159	-1.604998
C	-2.825031	0.782489	0.669578
C	-0.117202	-1.116220	1.952457
C	0.027457	2.119658	0.311422
C	1.357027	-2.257358	0.301751
C	1.860348	-1.357531	-1.861614
C	1.001634	0.848342	-2.629030
C	2.004272	-2.359825	-0.917748
C	-1.074760	-2.276170	2.212849
C	1.507560	2.201040	0.636668
C	-1.984622	-2.438287	-2.027872
H	-2.100574	1.860967	-1.018097
H	-3.178898	0.090861	-2.000499
H	-1.482634	-0.047789	-2.425367
H	-2.719550	-0.168391	1.188221
H	-3.859393	0.865028	0.330993
H	-2.653887	1.579657	1.391218
H	0.667797	-1.135263	2.712747
H	-0.640458	-0.172012	2.090298
H	1.491908	-3.034432	1.044678
H	2.380002	-1.427083	-2.809580
H	1.920688	1.437224	-2.604874
H	0.917324	0.434739	-3.632979
H	0.176237	1.541013	-2.486527
H	2.632091	-3.216092	-1.127630
H	-1.521271	-2.182810	3.204007
H	-0.562994	-3.238464	2.174850
H	-1.886293	-2.303847	1.486301
H	2.142792	1.529912	0.068671
H	1.839162	3.223675	0.480128
H	-1.041911	-2.308910	-2.572408
H	-2.798574	-2.456733	-2.761807
H	-1.960446	-3.401794	-1.519926

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	1.792439
O2	C19	1.407112
O2	C8	1.406196
O3	C12	1.225414
N4	C6	1.429873
N4	C12	1.347907
N4	C5	1.482375
C5	C10	1.522911
C5	H20	1.092754
C5	C8	1.519792
C6	C9	1.401278
C6	C7	1.400305
C7	C13	1.392622
C7	C11	1.506995
C8	H21	1.098636
C8	H22	1.095912
C9	C14	1.391328
C9	C15	1.501486
C10	H23	1.088251
C10	H25	1.088821
C10	H24	1.091493
C11	H26	1.092990
C11	H27	1.088267
C11	C17	1.526501
C12	C18	1.517601
C13	H28	1.083502
C13	C16	1.384414
C14	C16	1.384265
C14	H29	1.083290
C15	H30	1.091799
C15	H32	1.086913
C15	H31	1.089077
C16	H33	1.082312
C17	H36	1.089598
C17	H34	1.091092
C17	H35	1.090577
C18	H37	1.084690
C18	H38	1.086392
C19	H39	1.096340
C19	H41	1.089467
C19	H40	1.096138

Solvation input


CPCM Dielectric	-0.03190442Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.34403801	Eh
Nuclear Repulsion	1756.38562886	Eh
Electronic Energy	-3006.72966687	Eh
One Electron Energy	-5200.87077686	Eh
Two Electron Energy	2194.14110999	Eh
Potential Energy	-2496.37742096	Eh
Kinetic Energy	1246.03338295	Eh
Virial Ratio	2.00345950
Dispersion correction	-0.026798547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.40933	13.93302	0.52369
y	-14.97471	13.30549	-1.66922
z	-11.84316	9.65477	-2.18839
μ [Debye]			7.12139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34403801	Eh
Final Single Point Energy	-1250.37083656
CPCM Dielectric	-0.03190442	Eh
Nuclear Repulsion	1756.38562886	Eh
Dispersion correction	-0.026798547	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License