metolachlor_CONF57_water

Title:	metolachlor_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367321
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_CONF57_water
Cl	1.204443	2.872218	1.023082
O	-3.824393	0.348100	-1.144830
O	-1.453238	1.177248	1.894673
N	-0.473899	-0.064241	0.276628
C	-1.797354	-0.492791	-0.222473
C	0.722493	-0.651792	-0.238427
C	1.237442	-1.792846	0.389156
C	-2.453328	0.642990	-1.010346
C	1.347330	-0.088324	-1.355847
C	-1.721605	-1.760036	-1.055417
C	0.583879	-2.438170	1.583597
C	-0.441244	0.777116	1.333004
C	2.415986	-2.344543	-0.104338
C	2.526078	-0.669368	-1.815176
C	0.782439	1.087760	-2.094059
C	3.061189	-1.785351	-1.194096
C	1.349879	-2.202935	2.882298
C	0.909825	1.284228	1.806041
C	-4.509214	1.339987	-1.873482
H	-2.416855	-0.698186	0.654734
H	-2.320106	1.604963	-0.500938
H	-1.981839	0.732801	-1.997345
H	-1.129042	-1.624600	-1.960331
H	-2.729016	-2.039670	-1.359927
H	-1.313246	-2.599459	-0.495108
H	-0.443289	-2.095230	1.706426
H	0.524538	-3.513704	1.401123
H	2.827558	-3.226141	0.372908
H	3.027032	-0.237477	-2.672880
H	0.212756	1.760886	-1.458411
H	1.580069	1.664806	-2.560585
H	0.118885	0.753311	-2.894688
H	3.978477	-2.224076	-1.565017
H	1.397266	-1.144340	3.139129
H	2.372683	-2.574990	2.815341
H	0.863360	-2.719952	3.709476
H	0.868692	1.451592	2.879331
H	1.755053	0.645462	1.574040
H	-4.110363	1.454114	-2.887978
H	-4.459867	2.317506	-1.379717
H	-5.555280	1.044083	-1.946280

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	1.794864
O2	C8	1.408852
O2	C19	1.408458
O3	C12	1.224626
N4	C5	1.477934
N4	C12	1.350881
N4	C6	1.428934
C5	H20	1.093371
C5	C8	1.530047
C5	C10	1.518369
C6	C9	1.398765
C6	C7	1.400370
C7	C11	1.506744
C7	C13	1.391715
C8	H22	1.097513
C8	H21	1.096648
C9	C14	1.392136
C9	C15	1.499077
C10	H25	1.088731
C10	H23	1.090112
C10	H24	1.088944
C11	H27	1.092516
C11	C17	1.526013
C11	H26	1.089848
C12	C18	1.518655
C13	H28	1.083684
C13	C16	1.384397
C14	H29	1.083116
C14	C16	1.384739
C15	H31	1.089423
C15	H30	1.087054
C15	H32	1.092322
C16	H33	1.082349
C17	H34	1.090335
C17	H36	1.090060
C17	H35	1.090429
C18	H37	1.087039
C18	H38	1.084554
C19	H39	1.096043
C19	H41	1.089547
C19	H40	1.096258

Solvation input


CPCM Dielectric	-0.03301731Eh
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	-1250.34713743	Eh
Nuclear Repulsion	1706.69414356	Eh
Electronic Energy	-2957.04128099	Eh
One Electron Energy	-5100.89099417	Eh
Two Electron Energy	2143.84971318	Eh
Potential Energy	-2496.37490502	Eh
Kinetic Energy	1246.02776760	Eh
Virial Ratio	2.00346651
Dispersion correction	-0.024376166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71402	9.12638	1.41237
y	-14.72784	13.30503	-1.42280
z	-7.20146	5.96351	-1.23796
μ [Debye]			5.98899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34713743	Eh
Final Single Point Energy	-1250.37151359
CPCM Dielectric	-0.03301731	Eh
Nuclear Repulsion	1706.69414356	Eh
Dispersion correction	-0.024376166	Eh

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