metolachlor_CONF122_water

Title:	metolachlor_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367349
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_CONF122_water
Cl	1.974187	3.177395	1.568576
O	-2.006122	-0.726452	-2.302027
O	-0.727821	2.734465	0.683573
N	-0.608056	0.566727	0.048787
C	-2.063136	0.532251	-0.236232
C	0.247887	-0.514650	-0.327780
C	0.400447	-1.621047	0.509781
C	-2.483569	-0.722353	-0.981146
C	0.913024	-0.430472	-1.561624
C	-2.901955	0.606264	1.038917
C	-0.238857	-1.701570	1.870819
C	-0.083774	1.707163	0.549225
C	1.190865	-2.681366	0.063261
C	1.698419	-1.502012	-1.964058
C	0.829924	0.796183	-2.420312
C	1.825929	-2.628672	-1.163197
C	0.768117	-1.952186	2.989119
C	1.365821	1.604963	1.007989
C	-2.083092	-1.998014	-2.900706
H	-2.297914	1.396408	-0.864214
H	-2.150737	-1.615620	-0.435749
H	-3.581387	-0.749721	-0.974032
H	-2.892040	-0.341888	1.577036
H	-3.936873	0.826649	0.776655
H	-2.568129	1.384022	1.720748
H	-0.778512	-0.781911	2.088215
H	-0.985778	-2.500372	1.869723
H	1.306601	-3.558751	0.687699
H	2.211361	-1.455403	-2.916748
H	1.421528	1.615692	-2.003976
H	1.227280	0.593427	-3.413827
H	-0.187075	1.165302	-2.536178
H	2.429487	-3.462913	-1.496940
H	1.519227	-1.161744	3.026378
H	1.288645	-2.902412	2.870466
H	0.262527	-1.975168	3.954793
H	1.435066	0.900296	1.838172
H	2.032977	1.256612	0.223444
H	-1.676626	-1.920717	-3.908521
H	-3.115791	-2.358695	-2.972454
H	-1.501235	-2.745335	-2.348555

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	1.776769
O2	C8	1.404528
O2	C19	1.407555
O3	C12	1.219916
N4	C12	1.351260
N4	C5	1.483133
N4	C6	1.429621
C5	C8	1.518451
C5	H20	1.093732
C5	C10	1.528103
C6	C9	1.404231
C6	C7	1.396029
C7	C13	1.395857
C7	C11	1.505861
C8	H22	1.098182
C8	H21	1.098254
C9	C15	1.499644
C9	C14	1.388163
C10	H23	1.090258
C10	H24	1.090140
C10	H25	1.086849
C11	H26	1.088238
C11	H27	1.093607
C11	C17	1.525582
C12	C18	1.523888
C13	C16	1.382130
C13	H28	1.083108
C14	C16	1.388164
C14	H29	1.083005
C15	H31	1.089070
C15	H30	1.093127
C15	H32	1.088100
C16	H33	1.082416
C17	H34	1.091033
C17	H35	1.089935
C17	H36	1.090264
C18	H37	1.091125
C18	H38	1.087178
C19	H40	1.096223
C19	H39	1.089440
C19	H41	1.096320

Solvation input


CPCM Dielectric	-0.03483185Eh
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	-1250.34541409	Eh
Nuclear Repulsion	1722.33696069	Eh
Electronic Energy	-2972.68237477	Eh
One Electron Energy	-5132.14879461	Eh
Two Electron Energy	2159.46641984	Eh
Potential Energy	-2496.36886261	Eh
Kinetic Energy	1246.02344852	Eh
Virial Ratio	2.00346861
Dispersion correction	-0.025134734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56161	12.35378	-0.20783
y	-22.03145	18.60282	-3.42863
z	-4.13035	3.70357	-0.42678
μ [Debye]			8.79801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34541409	Eh
Final Single Point Energy	-1250.37054882
CPCM Dielectric	-0.03483185	Eh
Nuclear Repulsion	1722.33696069	Eh
Dispersion correction	-0.025134734	Eh

Report data

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