metolachlor_CONF158_water

Title:	metolachlor_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367336
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_CONF158_water
Cl	1.559129	3.138870	1.895381
O	-2.080904	-0.917704	-2.326259
O	-1.070783	2.316857	1.095808
N	-0.623070	0.316470	0.141982
C	-2.070499	0.044514	-0.024899
C	0.370962	-0.574072	-0.368145
C	0.768982	-1.690011	0.373981
C	-2.366947	-1.120763	-0.964535
C	0.927810	-0.294723	-1.626636
C	-2.756021	-0.267980	1.305308
C	0.269143	-1.957384	1.769496
C	-0.266676	1.459227	0.769359
C	1.688598	-2.568613	-0.198928
C	1.854490	-1.186225	-2.152401
C	0.583859	0.953823	-2.383478
C	2.219019	-2.327125	-1.452330
C	1.396087	-2.153971	2.778709
C	1.214766	1.585932	1.102551
C	-2.989560	-0.054885	-2.973824
H	-2.519121	0.951957	-0.435906
H	-1.814721	-2.009794	-0.650387
H	-3.432548	-1.353890	-0.836340
H	-3.835330	-0.169404	1.187068
H	-2.453309	0.406858	2.102541
H	-2.551965	-1.288392	1.631097
H	-0.357099	-1.134884	2.108113
H	-0.371574	-2.843795	1.762245
H	1.994043	-3.452129	0.347910
H	2.291279	-0.985731	-3.122931
H	-0.488273	1.079424	-2.523189
H	0.944461	1.851325	-1.875070
H	1.047676	0.939900	-3.369159
H	2.928585	-3.021858	-1.882898
H	0.986243	-2.279598	3.781188
H	2.062018	-1.289989	2.798518
H	1.999536	-3.035082	2.560903
H	1.509225	0.788940	1.786263
H	1.849442	1.517525	0.221707
H	-2.952563	0.970443	-2.592340
H	-4.021389	-0.413468	-2.882737
H	-2.726094	-0.029254	-4.030581

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	1.777296
O2	C19	1.410480
O2	C8	1.406181
O3	C12	1.220117
N4	C5	1.482181
N4	C12	1.351485
N4	C6	1.428774
C5	H20	1.092539
C5	C8	1.525997
C5	C10	1.528739
C6	C9	1.404249
C6	C7	1.398031
C7	C11	1.506250
C7	C13	1.394941
C8	H21	1.092712
C8	H22	1.098311
C9	C15	1.499993
C9	C14	1.389223
C10	H23	1.090232
C10	H25	1.090421
C10	H24	1.087484
C11	C17	1.525503
C11	H27	1.093753
C11	H26	1.087817
C12	C18	1.523726
C13	H28	1.083018
C13	C16	1.382273
C14	H29	1.083010
C14	C16	1.387312
C15	H31	1.092713
C15	H32	1.089443
C15	H30	1.088468
C16	H33	1.082371
C17	H36	1.089930
C17	H34	1.090284
C17	H35	1.091019
C18	H37	1.090580
C18	H38	1.087832
C19	H39	1.094622
C19	H41	1.089407
C19	H40	1.096152

Solvation input


CPCM Dielectric	-0.03671585Eh
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	-1250.34496073	Eh
Nuclear Repulsion	1714.35943898	Eh
Electronic Energy	-2964.70439970	Eh
One Electron Energy	-5116.18416288	Eh
Two Electron Energy	2151.47976318	Eh
Potential Energy	-2496.35592772	Eh
Kinetic Energy	1246.01096700	Eh
Virial Ratio	2.00347830
Dispersion correction	-0.024595842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.18743	11.10038	-0.08705
y	-18.16105	15.85013	-2.31092
z	-6.02638	5.23188	-0.79449
μ [Debye]			6.21527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34496073	Eh
Final Single Point Energy	-1250.36955657
CPCM Dielectric	-0.03671585	Eh
Nuclear Repulsion	1714.35943898	Eh
Dispersion correction	-0.024595842	Eh

Report data

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