metolachlor_CONF56_water

Title:	metolachlor_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367322
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_CONF56_water
Cl	1.400880	1.792222	2.602050
O	-2.323918	-1.349292	-1.120067
O	-0.594785	3.111886	0.412897
N	-0.480451	0.939255	-0.208567
C	-1.884255	0.987970	-0.683458
C	0.332326	-0.212162	-0.449442
C	0.346868	-1.271201	0.463234
C	-2.198786	-0.080876	-1.715483
C	1.100921	-0.238103	-1.621084
C	-2.886235	0.973128	0.465449
C	-0.450969	-1.242757	1.740815
C	0.040873	2.069692	0.308987
C	1.118836	-2.388757	0.150140
C	1.856301	-1.372666	-1.895335
C	1.174097	0.946894	-2.538733
C	1.857369	-2.446061	-1.019439
C	0.280385	-1.807323	2.952304
C	1.467911	2.028185	0.822926
C	-2.157376	-2.402709	-2.037944
H	-1.996366	1.934173	-1.218799
H	-3.140255	0.209401	-2.200692
H	-1.438660	-0.090474	-2.504979
H	-2.891621	0.027907	1.003774
H	-3.889073	1.138883	0.068951
H	-2.685154	1.765795	1.183302
H	-0.755587	-0.221489	1.963355
H	-1.378286	-1.802608	1.588142
H	1.142412	-3.231226	0.829261
H	2.450347	-1.408993	-2.800087
H	1.800945	1.735061	-2.111830
H	1.619694	0.667383	-3.492427
H	0.201818	1.394274	-2.744974
H	2.444109	-3.327342	-1.244387
H	1.226879	-1.292871	3.119803
H	0.488402	-2.872890	2.858634
H	-0.329034	-1.677916	3.846971
H	2.089703	1.238675	0.414927
H	1.938165	2.990665	0.637571
H	-2.919652	-2.390534	-2.825515
H	-2.244749	-3.341531	-1.492179
H	-1.172721	-2.371308	-2.518852

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	1.795955
O2	C8	1.406790
O2	C19	1.407097
O3	C12	1.225164
N4	C12	1.348158
N4	C5	1.482754
N4	C6	1.429821
C5	C8	1.518696
C5	H20	1.092913
C5	C10	1.524523
C6	C9	1.401484
C6	C7	1.398125
C7	C13	1.393877
C7	C11	1.506508
C8	H21	1.098204
C8	H22	1.095987
C9	C15	1.500551
C9	C14	1.390340
C10	H24	1.091041
C10	H25	1.088149
C10	H23	1.087780
C11	H26	1.088717
C11	H27	1.093919
C11	C17	1.523588
C12	C18	1.517331
C13	C16	1.384424
C13	H28	1.082366
C14	C16	1.385414
C14	H29	1.082953
C15	H31	1.089135
C15	H32	1.089959
C15	H30	1.093797
C16	H33	1.082369
C17	H35	1.089715
C17	H34	1.090215
C17	H36	1.090214
C18	H38	1.087135
C18	H37	1.084626
C19	H41	1.096268
C19	H39	1.096121
C19	H40	1.089440

Solvation input


CPCM Dielectric	-0.03231396Eh
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	-1250.34492675	Eh
Nuclear Repulsion	1750.77280617	Eh
Electronic Energy	-3001.11773293	Eh
One Electron Energy	-5189.54742249	Eh
Two Electron Energy	2188.42968956	Eh
Potential Energy	-2496.37361867	Eh
Kinetic Energy	1246.02869191	Eh
Virial Ratio	2.00346399
Dispersion correction	-0.026362616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87552	10.45695	0.58144
y	-13.73808	11.92069	-1.81739
z	-11.32395	9.17387	-2.15009
μ [Debye]			7.30688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34492675	Eh
Final Single Point Energy	-1250.37128937
CPCM Dielectric	-0.03231396	Eh
Nuclear Repulsion	1750.77280617	Eh
Dispersion correction	-0.026362616	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License