metolachlor_CONF76_octanol

Title:	metolachlor_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367367
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_CONF76_octanol
Cl	0.986384	2.541470	2.681756
O	-3.712642	0.423786	-1.806558
O	-1.387405	1.630508	1.280503
N	-0.425675	0.128715	-0.108412
C	-1.752438	-0.343150	-0.558438
C	0.764329	-0.526620	-0.548491
C	1.236175	-1.628521	0.177348
C	-2.344393	0.650950	-1.570297
C	1.428891	-0.070074	-1.692961
C	-1.716378	-1.740840	-1.149979
C	0.586763	-2.117981	1.446331
C	-0.385768	1.133930	0.798211
C	2.378254	-2.281303	-0.276775
C	2.572269	-0.747793	-2.108392
C	0.954329	1.108351	-2.491072
C	3.040805	-1.849722	-1.413231
C	1.373008	-1.737587	2.698449
C	0.998519	1.674703	1.127910
C	-4.560237	0.956546	-0.816281
H	-2.388650	-0.372373	0.329267
H	-2.177059	1.684577	-1.244140
H	-1.839026	0.526319	-2.531060
H	-1.376350	-2.490442	-0.437207
H	-1.091868	-1.803314	-2.042254
H	-2.729976	-2.017859	-1.440299
H	-0.432545	-1.744854	1.541150
H	0.509513	-3.206878	1.396989
H	2.749558	-3.140469	0.269784
H	3.098760	-0.403381	-2.990498
H	0.291858	0.793116	-3.300000
H	0.411320	1.840644	-1.896616
H	1.798693	1.618497	-2.954330
H	3.927180	-2.368886	-1.755226
H	2.398854	-2.106072	2.656443
H	0.904481	-2.165686	3.585641
H	1.412503	-0.657123	2.841088
H	1.766137	0.909282	1.183589
H	1.291061	2.383224	0.350412
H	-5.588495	0.789354	-1.138059
H	-4.412243	2.035510	-0.689865
H	-4.433840	0.482000	0.162533

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	1.779289
O2	C8	1.406957
O2	C19	1.408154
O3	C12	1.217568
N4	C5	1.478337
N4	C12	1.354258
N4	C6	1.428021
C5	C10	1.518143
C5	H20	1.092538
C5	C8	1.537044
C6	C9	1.399960
C6	C7	1.401309
C7	C13	1.391652
C7	C11	1.507191
C8	H22	1.092700
C8	H21	1.096706
C9	C15	1.500292
C9	C14	1.392551
C10	H23	1.088837
C10	H24	1.090903
C10	H25	1.090140
C11	H27	1.092748
C11	C17	1.526657
C11	H26	1.089589
C12	C18	1.522297
C13	H28	1.083863
C13	C16	1.384474
C14	C16	1.384566
C14	H29	1.083477
C15	H32	1.089866
C15	H30	1.092065
C15	H31	1.088343
C16	H33	1.082660
C17	H36	1.090554
C17	H34	1.090828
C17	H35	1.090824
C18	H38	1.091827
C18	H37	1.085452
C19	H39	1.090325
C19	H40	1.096379
C19	H41	1.095101

Solvation input


CPCM Dielectric	-0.02819414Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35537884	Eh
Nuclear Repulsion	1696.26316522	Eh
Electronic Energy	-2946.61854405	Eh
One Electron Energy	-5079.62513405	Eh
Two Electron Energy	2133.00658999	Eh
Potential Energy	-2496.36946700	Eh
Kinetic Energy	1246.01408817	Eh
Virial Ratio	2.00348414
Dispersion correction	-0.024370952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.70085	8.04819	1.34734
y	-13.91384	12.54450	-1.36934
z	-11.23490	9.92003	-1.31487
μ [Debye]			5.91716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35537884	Eh
Final Single Point Energy	-1250.37974979
CPCM Dielectric	-0.02819414	Eh
Nuclear Repulsion	1696.26316522	Eh
Dispersion correction	-0.024370952	Eh

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