metolachlor_CONF91_water

Title:	metolachlor_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367310
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_CONF91_water
Cl	0.889795	2.960456	2.264072
O	-2.478749	1.403165	-1.660398
O	-1.439012	1.566259	1.336891
N	-0.484423	-0.021711	0.025456
C	-1.787169	-0.594682	-0.373993
C	0.726476	-0.634169	-0.428568
C	1.311272	-1.648351	0.349517
C	-2.302434	0.006758	-1.680594
C	1.313670	-0.212646	-1.628461
C	-1.748128	-2.106794	-0.531075
C	0.796295	-2.025899	1.717270
C	-0.446942	1.040950	0.859965
C	2.455684	-2.274422	-0.134356
C	2.457733	-0.870264	-2.074706
C	0.808616	0.946014	-2.438189
C	3.016649	-1.902830	-1.345043
C	0.691605	-3.527216	1.961528
C	0.952574	1.555066	1.177313
C	-3.711147	1.809355	-1.106446
H	-2.485666	-0.365239	0.431484
H	-1.600162	-0.222126	-2.485294
H	-3.244933	-0.496790	-1.933207
H	-2.753897	-2.455775	-0.765805
H	-1.444618	-2.607421	0.384767
H	-1.092555	-2.429599	-1.340238
H	1.474550	-1.595582	2.461131
H	-0.172107	-1.565316	1.906616
H	2.926355	-3.055096	0.449554
H	2.918000	-0.552583	-3.002437
H	0.303639	0.608017	-3.344348
H	0.118078	1.584050	-1.894216
H	1.646448	1.565726	-2.757821
H	3.906034	-2.402912	-1.706017
H	0.248345	-3.717053	2.939164
H	1.664772	-4.017005	1.948636
H	0.065648	-4.014240	1.212977
H	1.556212	0.789946	1.663165
H	1.470026	1.862968	0.269719
H	-3.838483	1.498543	-0.065909
H	-4.557821	1.417888	-1.680314
H	-3.748689	2.897282	-1.141562

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	1.777669
O2	C8	1.407639
O2	C19	1.410907
O3	C12	1.219677
N4	C12	1.351687
N4	C5	1.478175
N4	C6	1.430915
C5	H20	1.090567
C5	C10	1.520750
C5	C8	1.527886
C6	C9	1.400793
C6	C7	1.405691
C7	C13	1.391322
C7	C11	1.509467
C8	H22	1.098034
C8	H21	1.092298
C9	C15	1.501077
C9	C14	1.393010
C10	H25	1.090286
C10	H23	1.090164
C10	H24	1.086974
C11	H26	1.094775
C11	C17	1.524656
C11	H27	1.088940
C12	C18	1.524359
C13	H28	1.082559
C13	C16	1.385108
C14	C16	1.382385
C14	H29	1.083260
C15	H32	1.090032
C15	H30	1.091040
C15	H31	1.086204
C16	H33	1.082308
C17	H34	1.090087
C17	H35	1.089547
C17	H36	1.090570
C18	H38	1.089168
C18	H37	1.088963
C19	H41	1.089141
C19	H39	1.093406
C19	H40	1.095184

Solvation input


CPCM Dielectric	-0.03685090Eh
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	-1250.34612449	Eh
Nuclear Repulsion	1707.47656507	Eh
Electronic Energy	-2957.82268956	Eh
One Electron Energy	-5102.80947112	Eh
Two Electron Energy	2144.98678156	Eh
Potential Energy	-2496.36521815	Eh
Kinetic Energy	1246.01909365	Eh
Virial Ratio	2.00347268
Dispersion correction	-0.024164293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.15639	8.90121	0.74482
y	-20.77225	18.14353	-2.62871
z	-10.88650	9.54155	-1.34496
μ [Debye]			7.74052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34612449	Eh
Final Single Point Energy	-1250.37028879
CPCM Dielectric	-0.0368509	Eh
Nuclear Repulsion	1707.47656507	Eh
Dispersion correction	-0.024164293	Eh

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