metolachlor_CONF166_water

Title:	metolachlor_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367331
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_CONF166_water
Cl	1.967713	3.267537	1.774668
O	-3.385035	-0.755497	-1.547567
O	-0.670364	2.635009	0.843383
N	-0.353689	0.525943	0.088103
C	-1.791382	0.387220	-0.221142
C	0.592212	-0.477058	-0.294827
C	0.920220	-1.509910	0.592347
C	-2.019422	-0.757358	-1.205418
C	1.187980	-0.389550	-1.560874
C	-2.629801	0.203479	1.039082
C	0.319871	-1.636430	1.966106
C	0.072443	1.693640	0.618875
C	1.848852	-2.462846	0.182733
C	2.106569	-1.365942	-1.932729
C	0.893231	0.720279	-2.527943
C	2.435034	-2.397223	-1.069850
C	-0.623063	-2.830907	2.080271
C	1.561308	1.757402	0.930732
C	-3.705353	-1.793777	-2.444396
H	-2.098864	1.309895	-0.721606
H	-1.408780	-0.626698	-2.107401
H	-1.736815	-1.719294	-0.755050
H	-2.474122	-0.780580	1.481632
H	-3.689731	0.299827	0.807013
H	-2.398556	0.953720	1.792357
H	1.130422	-1.755482	2.689247
H	-0.206019	-0.724008	2.245563
H	2.118749	-3.263040	0.861578
H	2.572092	-1.308193	-2.909306
H	1.797581	1.294673	-2.735525
H	0.549362	0.317486	-3.481495
H	0.137184	1.418023	-2.175811
H	3.155954	-3.146250	-1.370938
H	-1.434471	-2.770169	1.354167
H	-1.067054	-2.877867	3.075029
H	-0.096968	-3.770731	1.908636
H	1.866768	0.928457	1.567331
H	2.154513	1.715404	0.017667
H	-3.507749	-2.782129	-2.014379
H	-3.143238	-1.713707	-3.381798
H	-4.768050	-1.724326	-2.674000

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	1.777048
O2	C8	1.407824
O2	C19	1.408876
O3	C12	1.219976
N4	C5	1.477104
N4	C12	1.351600
N4	C6	1.430865
C5	H20	1.093773
C5	C10	1.524753
C5	C8	1.526716
C6	C9	1.401953
C6	C7	1.400518
C7	C13	1.392203
C7	C11	1.504540
C8	H22	1.099099
C8	H21	1.097055
C9	C15	1.501273
C9	C14	1.391195
C10	H24	1.089307
C10	H25	1.088007
C10	H23	1.090164
C11	H26	1.092748
C11	C17	1.526084
C11	H27	1.089574
C12	C18	1.522511
C13	H28	1.083506
C13	C16	1.384514
C14	C16	1.384193
C14	H29	1.083397
C15	H30	1.091269
C15	H32	1.087405
C15	H31	1.090756
C16	H33	1.082322
C17	H36	1.090644
C17	H35	1.090356
C17	H34	1.090550
C18	H38	1.089653
C18	H37	1.088905
C19	H39	1.095811
C19	H41	1.089434
C19	H40	1.095950

Solvation input


CPCM Dielectric	-0.03595612Eh
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	-1250.34648125	Eh
Nuclear Repulsion	1692.12758296	Eh
Electronic Energy	-2942.47406421	Eh
One Electron Energy	-5071.25367370	Eh
Two Electron Energy	2128.77960949	Eh
Potential Energy	-2496.36269066	Eh
Kinetic Energy	1246.01620941	Eh
Virial Ratio	2.00347529
Dispersion correction	-0.023787854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.56455	15.51871	0.95416
y	-23.93245	20.70804	-3.22441
z	-8.52222	7.13040	-1.39182
μ [Debye]			9.25032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34648125	Eh
Final Single Point Energy	-1250.37026911
CPCM Dielectric	-0.03595612	Eh
Nuclear Repulsion	1692.12758296	Eh
Dispersion correction	-0.023787854	Eh

Report data

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