metolachlor_CONF55_octanol

Title:	metolachlor_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367374
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_CONF55_octanol
Cl	2.454564	2.392326	0.645901
O	-2.283275	-1.373585	-1.156431
O	-0.808224	2.895848	0.943082
N	-0.614988	0.804660	0.102661
C	-1.932061	0.930133	-0.565574
C	0.240858	-0.308668	-0.169506
C	0.200587	-1.439945	0.657546
C	-2.120928	-0.082363	-1.680937
C	1.088262	-0.248820	-1.281732
C	-3.088018	0.866894	0.428345
C	-0.683646	-1.520073	1.874733
C	-0.189143	1.846942	0.849434
C	1.011334	-2.521942	0.333521
C	1.889038	-1.353474	-1.566209
C	1.160635	0.935550	-2.202395
C	1.847859	-2.483414	-0.771197
C	0.065828	-1.900821	3.147399
C	1.118015	1.688831	1.606427
C	-2.087854	-2.386635	-2.107072
H	-1.952047	1.908320	-1.054859
H	-3.013000	0.223273	-2.246275
H	-1.285228	-0.042557	-2.389659
H	-3.156110	-0.099181	0.926258
H	-4.027590	1.034333	-0.102004
H	-3.008904	1.636575	1.193722
H	-1.189330	-0.569792	2.037060
H	-1.475301	-2.251944	1.688966
H	0.987427	-3.412454	0.949803
H	2.547681	-1.321265	-2.426398
H	2.186660	1.293992	-2.288767
H	0.839122	0.656861	-3.207982
H	0.548013	1.775902	-1.885837
H	2.468938	-3.337563	-1.009972
H	0.870796	-1.195797	3.361789
H	0.504001	-2.897570	3.089531
H	-0.613299	-1.896108	4.001148
H	1.047801	2.257503	2.530977
H	1.384360	0.662648	1.842005
H	-2.199977	-3.346766	-1.602983
H	-1.086224	-2.346781	-2.552766
H	-2.821035	-2.341012	-2.922155

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	1.789938
O2	C8	1.403110
O2	C19	1.402918
O3	C12	1.221571
N4	C12	1.351061
N4	C5	1.482215
N4	C6	1.430401
C5	C8	1.518174
C5	H20	1.093915
C5	C10	1.525815
C6	C9	1.399543
C6	C7	1.401936
C7	C13	1.390331
C7	C11	1.506596
C8	H21	1.099460
C8	H22	1.096479
C9	C15	1.501862
C9	C14	1.393711
C10	H24	1.091834
C10	H25	1.088334
C10	H23	1.088970
C11	H26	1.088623
C11	H27	1.094012
C11	C17	1.525241
C12	C18	1.518782
C13	C16	1.386240
C13	H28	1.083230
C14	H29	1.083870
C14	C16	1.382210
C15	H30	1.090261
C15	H32	1.087063
C15	H31	1.091899
C16	H33	1.082739
C17	H34	1.091327
C17	H35	1.090345
C17	H36	1.090928
C18	H38	1.086042
C18	H37	1.087709
C19	H39	1.090197
C19	H40	1.097039
C19	H41	1.097268

Solvation input


CPCM Dielectric	-0.02520317Eh
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	-1250.35263047	Eh
Nuclear Repulsion	1751.16774980	Eh
Electronic Energy	-3001.52038027	Eh
One Electron Energy	-5190.17990474	Eh
Two Electron Energy	2188.65952447	Eh
Potential Energy	-2496.38128810	Eh
Kinetic Energy	1246.02865763	Eh
Virial Ratio	2.00347020
Dispersion correction	-0.026289190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.92474	14.80227	-0.12246
y	-16.69465	14.55655	-2.13809
z	-2.90925	2.08721	-0.82204
μ [Debye]			5.83074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35263047	Eh
Final Single Point Energy	-1250.37891966
CPCM Dielectric	-0.02520317	Eh
Nuclear Repulsion	1751.1677498	Eh
Dispersion correction	-0.026289190	Eh

Report data

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