metolachlor_CONF73_water

Title:	metolachlor_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367318
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_CONF73_water
Cl	1.713079	1.677225	2.221016
O	-2.030702	-0.918435	-2.205294
O	-1.069997	2.773529	0.608285
N	-0.629375	0.624484	0.052972
C	-2.079678	0.353527	-0.068685
C	0.347040	-0.342929	-0.341039
C	0.731153	-1.354921	0.549624
C	-2.389693	-0.920390	-0.846134
C	0.901256	-0.247830	-1.623586
C	-2.777313	0.260421	1.286133
C	0.121669	-1.475430	1.922528
C	-0.262428	1.875770	0.400341
C	1.684998	-2.275189	0.121913
C	1.851785	-1.187705	-2.009187
C	0.557314	0.856244	-2.579488
C	2.239895	-2.195459	-1.144825
C	1.048409	-2.038506	2.991063
C	1.217860	2.169057	0.568637
C	-2.838676	-0.091822	-3.012673
H	-2.509225	1.201069	-0.608337
H	-1.891781	-1.777788	-0.386665
H	-3.469623	-1.091306	-0.740628
H	-3.854491	0.347296	1.142434
H	-2.475484	1.055559	1.964264
H	-2.586259	-0.693414	1.777559
H	-0.236421	-0.500485	2.249150
H	-0.769444	-2.107458	1.852458
H	2.003495	-3.068877	0.784655
H	2.290431	-1.122016	-2.997609
H	0.435256	0.466131	-3.588586
H	-0.350962	1.393334	-2.323388
H	1.365118	1.589025	-2.620952
H	2.979194	-2.922153	-1.456384
H	0.559748	-1.996054	3.964483
H	1.972543	-1.463268	3.058482
H	1.313047	-3.080417	2.812808
H	1.870737	1.659323	-0.132682
H	1.373248	3.241398	0.487002
H	-2.559460	-0.269487	-4.050724
H	-2.703365	0.974391	-2.806089
H	-3.902928	-0.327674	-2.896658

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	1.793738
O2	C8	1.405772
O2	C19	1.409955
O3	C12	1.225308
N4	C12	1.349456
N4	C5	1.480404
N4	C6	1.429867
C5	C10	1.526727
C5	H20	1.092732
C5	C8	1.524271
C6	C9	1.400402
C6	C7	1.401767
C7	C11	1.506937
C7	C13	1.392713
C8	H22	1.098450
C8	H21	1.092776
C9	C15	1.500341
C9	C14	1.391244
C10	H24	1.087753
C10	H23	1.090188
C10	H25	1.089863
C11	C17	1.522389
C11	H27	1.094738
C11	H26	1.088774
C12	C18	1.518418
C13	H28	1.081946
C13	C16	1.385241
C14	H29	1.083376
C14	C16	1.383228
C15	H30	1.088745
C15	H32	1.091437
C15	H31	1.085826
C16	H33	1.082458
C17	H36	1.089673
C17	H34	1.090018
C17	H35	1.090627
C18	H38	1.086612
C18	H37	1.085323
C19	H39	1.089530
C19	H41	1.096229
C19	H40	1.094439

Solvation input


CPCM Dielectric	-0.03243151Eh
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	-1250.34394230	Eh
Nuclear Repulsion	1746.56376694	Eh
Electronic Energy	-2996.90770924	Eh
One Electron Energy	-5181.05606247	Eh
Two Electron Energy	2184.14835323	Eh
Potential Energy	-2496.37468378	Eh
Kinetic Energy	1246.03074148	Eh
Virial Ratio	2.00346155
Dispersion correction	-0.025866334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.48741	12.33403	-0.15338
y	-10.86074	9.61241	-1.24833
z	-7.50736	6.36854	-1.13882
μ [Debye]			4.31265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3439423	Eh
Final Single Point Energy	-1250.36980863
CPCM Dielectric	-0.03243151	Eh
Nuclear Repulsion	1746.56376694	Eh
Dispersion correction	-0.025866334	Eh

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