metolachlor_CONF109_octanol

Title:	metolachlor_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367404
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_CONF109_octanol
Cl	1.971534	3.362035	1.432228
O	-2.038361	-0.759389	-2.134748
O	-0.739569	2.725627	0.739562
N	-0.529983	0.556114	0.133233
C	-1.996757	0.428793	-0.033407
C	0.361642	-0.490941	-0.255440
C	0.675585	-1.524896	0.630678
C	-2.401059	-0.828295	-0.783351
C	0.920558	-0.438021	-1.543496
C	-2.722227	0.427840	1.310615
C	0.172079	-1.576984	2.048632
C	-0.043847	1.742128	0.571304
C	1.523624	-2.540800	0.187655
C	1.755096	-1.472417	-1.946693
C	0.696666	0.733097	-2.453267
C	2.048032	-2.524787	-1.090744
C	-0.782231	-2.737234	2.313615
C	1.445125	1.750392	0.901276
C	-2.171626	-1.989472	-2.797946
H	-2.337704	1.290971	-0.613541
H	-1.969346	-1.715921	-0.301760
H	-3.491527	-0.926011	-0.685122
H	-2.574644	-0.510626	1.846608
H	-3.793949	0.549008	1.147935
H	-2.401967	1.241164	1.957427
H	1.035456	-1.679443	2.711774
H	-0.307358	-0.637646	2.322216
H	1.780122	-3.348004	0.863835
H	2.189021	-1.448441	-2.939081
H	1.015779	0.496644	-3.467804
H	-0.342934	1.047163	-2.495793
H	1.281617	1.599274	-2.132183
H	2.701974	-3.322850	-1.419184
H	-1.669167	-2.685742	1.681558
H	-1.115369	-2.727998	3.352259
H	-0.303698	-3.700495	2.131647
H	1.648160	1.047398	1.709704
H	2.064470	1.464862	0.053874
H	-1.852761	-1.851255	-3.831096
H	-3.208739	-2.347646	-2.804577
H	-1.548721	-2.771973	-2.347453

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	1.776629
O2	C19	1.403815
O2	C8	1.400918
O3	C12	1.216392
N4	C5	1.481690
N4	C6	1.429121
N4	C12	1.354571
C5	H20	1.093687
C5	C10	1.527319
C5	C8	1.518600
C6	C9	1.405089
C6	C7	1.397436
C7	C11	1.505598
C7	C13	1.395529
C8	H22	1.099235
C8	H21	1.098265
C9	C15	1.499776
C9	C14	1.388883
C10	H23	1.090774
C10	H24	1.090750
C10	H25	1.087395
C11	H27	1.089525
C11	H26	1.093469
C11	C17	1.525485
C12	C18	1.525119
C13	C16	1.381870
C13	H28	1.083785
C14	C16	1.387783
C14	H29	1.083374
C15	H30	1.089508
C15	H32	1.093401
C15	H31	1.086837
C16	H33	1.082782
C17	H35	1.090801
C17	H34	1.090322
C17	H36	1.090861
C18	H38	1.087753
C18	H37	1.090403
C19	H39	1.090036
C19	H41	1.096933
C19	H40	1.097240

Solvation input


CPCM Dielectric	-0.02779043Eh
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	-1250.35518648	Eh
Nuclear Repulsion	1721.64463221	Eh
Electronic Energy	-2971.99981870	Eh
One Electron Energy	-5130.67030612	Eh
Two Electron Energy	2158.67048743	Eh
Potential Energy	-2496.37433118	Eh
Kinetic Energy	1246.01914470	Eh
Virial Ratio	2.00347992
Dispersion correction	-0.025279513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.97211	14.92071	-0.05140
y	-24.44479	21.19992	-3.24487
z	-4.43532	4.01888	-0.41644
μ [Debye]			8.31646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35518648	Eh
Final Single Point Energy	-1250.38046599
CPCM Dielectric	-0.02779043	Eh
Nuclear Repulsion	1721.64463221	Eh
Dispersion correction	-0.025279513	Eh

Report data

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