metolachlor_CONF171_water

Title:	metolachlor_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367330
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_CONF171_water
Cl	1.926849	3.047246	1.959990
O	-3.429121	-0.566999	-1.805644
O	-0.725737	2.542132	0.953898
N	-0.433711	0.494805	0.040278
C	-1.862551	0.419182	-0.325555
C	0.485267	-0.522572	-0.366560
C	0.716851	-1.629277	0.461238
C	-2.073705	-0.612882	-1.429106
C	1.130933	-0.389881	-1.603424
C	-2.751445	0.119256	0.878133
C	0.086060	-1.776298	1.821309
C	0.005249	1.608852	0.667090
C	1.584390	-2.619565	0.008427
C	1.998420	-1.397451	-2.012152
C	0.940081	0.798488	-2.501105
C	2.218082	-2.509343	-1.217899
C	1.109397	-1.946619	2.940583
C	1.493680	1.623069	0.988678
C	-3.732114	-1.541617	-2.777181
H	-2.134946	1.396226	-0.733716
H	-1.438726	-0.396887	-2.296982
H	-1.809012	-1.617590	-1.070667
H	-2.506852	0.750785	1.729975
H	-2.662830	-0.921752	1.189827
H	-3.795751	0.306580	0.632288
H	-0.537954	-0.914423	2.047133
H	-0.583456	-2.640781	1.810120
H	1.766367	-3.490305	0.626387
H	2.501420	-1.305398	-2.967238
H	0.185354	1.496581	-2.147090
H	1.874883	1.352126	-2.604724
H	0.649389	0.479968	-3.502687
H	2.888371	-3.290435	-1.552781
H	1.711748	-2.846253	2.815149
H	0.605086	-2.022871	3.904205
H	1.788164	-1.093962	2.988206
H	1.786772	0.736828	1.548555
H	2.087236	1.653410	0.075397
H	-4.782524	-1.436416	-3.045345
H	-3.570043	-2.557737	-2.399927
H	-3.129082	-1.417571	-3.683870

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	1.777460
O2	C8	1.407494
O2	C19	1.409102
O3	C12	1.219677
N4	C5	1.476867
N4	C12	1.351547
N4	C6	1.430068
C5	H20	1.093348
C5	C10	1.526091
C5	C8	1.525637
C6	C9	1.401543
C6	C7	1.401312
C7	C13	1.392240
C7	C11	1.506421
C8	H22	1.099081
C8	H21	1.096841
C9	C15	1.501491
C9	C14	1.390967
C10	H25	1.089085
C10	H23	1.088251
C10	H24	1.090277
C11	H26	1.087758
C11	H27	1.093484
C11	C17	1.526107
C12	C18	1.522842
C13	C16	1.384771
C13	H28	1.083134
C14	C16	1.383977
C14	H29	1.083361
C15	H30	1.087324
C15	H32	1.090469
C15	H31	1.091378
C16	H33	1.082376
C17	H36	1.090879
C17	H34	1.089909
C17	H35	1.090280
C18	H37	1.088480
C18	H38	1.089638
C19	H40	1.095941
C19	H39	1.089193
C19	H41	1.095956

Solvation input


CPCM Dielectric	-0.03618904Eh
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	-1250.34596420	Eh
Nuclear Repulsion	1689.19732505	Eh
Electronic Energy	-2939.54328925	Eh
One Electron Energy	-5065.40842899	Eh
Two Electron Energy	2125.86513973	Eh
Potential Energy	-2496.36718781	Eh
Kinetic Energy	1246.02122361	Eh
Virial Ratio	2.00347084
Dispersion correction	-0.023421393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.38303	12.29202	0.90899
y	-21.01184	17.89383	-3.11802
z	-8.60308	6.99109	-1.61199
μ [Debye]			9.21618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3459642	Eh
Final Single Point Energy	-1250.36938559
CPCM Dielectric	-0.03618904	Eh
Nuclear Repulsion	1689.19732505	Eh
Dispersion correction	-0.023421393	Eh

Report data

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