metolachlor_CONF55_water

Title:	metolachlor_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367323
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_CONF55_water
Cl	2.445451	2.389318	0.627772
O	-2.290904	-1.376126	-1.171126
O	-0.817843	2.886024	0.970159
N	-0.613911	0.806100	0.103534
C	-1.932934	0.927273	-0.562413
C	0.240446	-0.309168	-0.166074
C	0.199525	-1.436823	0.665331
C	-2.118796	-0.077845	-1.684580
C	1.084889	-0.253157	-1.280012
C	-3.087846	0.851423	0.431957
C	-0.681388	-1.509978	1.885175
C	-0.190182	1.839869	0.857300
C	1.005375	-2.522550	0.341580
C	1.881931	-1.360603	-1.563501
C	1.156033	0.928983	-2.203317
C	1.838698	-2.489040	-0.765962
C	0.075344	-1.883136	3.155835
C	1.120778	1.682772	1.605318
C	-2.084265	-2.378491	-2.135918
H	-1.957607	1.906645	-1.048339
H	-3.007257	0.233792	-2.250297
H	-1.280223	-0.038533	-2.388732
H	-3.144041	-0.115104	0.929508
H	-4.027919	1.009579	-0.098984
H	-3.017098	1.619454	1.198838
H	-1.185491	-0.558627	2.045255
H	-1.473388	-2.242806	1.706776
H	0.980196	-3.410459	0.961135
H	2.537657	-1.331563	-2.425600
H	2.182495	1.284230	-2.292799
H	0.829563	0.647385	-3.205950
H	0.545212	1.769974	-1.885221
H	2.455717	-3.345620	-1.004881
H	0.877837	-1.172944	3.360576
H	0.516868	-2.877971	3.097562
H	-0.599407	-1.877352	4.012307
H	1.059788	2.252147	2.529793
H	1.390638	0.657083	1.838400
H	-2.220011	-3.344467	-1.650536
H	-1.071660	-2.340289	-2.554339
H	-2.796668	-2.307341	-2.965959

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	1.791525
O2	C8	1.406695
O2	C19	1.406506
O3	C12	1.225208
N4	C12	1.347734
N4	C5	1.482562
N4	C6	1.430537
C5	C8	1.517915
C5	H20	1.093573
C5	C10	1.525892
C6	C9	1.398956
C6	C7	1.401611
C7	C13	1.390328
C7	C11	1.506446
C8	H21	1.098415
C8	H22	1.095710
C9	C15	1.501669
C9	C14	1.393585
C10	H24	1.091169
C10	H25	1.087650
C10	H23	1.088526
C11	H26	1.088492
C11	H27	1.093676
C11	C17	1.525276
C12	C18	1.517507
C13	C16	1.386434
C13	H28	1.082989
C14	H29	1.083529
C14	C16	1.382500
C15	H30	1.089877
C15	H32	1.086993
C15	H31	1.091400
C16	H33	1.082370
C17	H34	1.091003
C17	H35	1.089971
C17	H36	1.090352
C18	H38	1.085905
C18	H37	1.087457
C19	H39	1.089556
C19	H40	1.096314
C19	H41	1.096152

Solvation input


CPCM Dielectric	-0.03158786Eh
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	-1250.34368200	Eh
Nuclear Repulsion	1751.58681664	Eh
Electronic Energy	-3001.93049865	Eh
One Electron Energy	-5191.10278894	Eh
Two Electron Energy	2189.17229030	Eh
Potential Energy	-2496.37975283	Eh
Kinetic Energy	1246.03607083	Eh
Virial Ratio	2.00345705
Dispersion correction	-0.026291359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.82877	14.76904	-0.05973
y	-16.63793	14.38746	-2.25047
z	-2.89820	1.99093	-0.90727
μ [Debye]			6.16947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.343682	Eh
Final Single Point Energy	-1250.36997336
CPCM Dielectric	-0.03158786	Eh
Nuclear Repulsion	1751.58681664	Eh
Dispersion correction	-0.026291359	Eh

Report data

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