metolachlor_CONF12_octanol

Title:	metolachlor_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367400
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_CONF12_octanol
Cl	1.547901	2.731844	0.750029
O	-3.740648	0.481826	-1.552610
O	-1.598689	1.467465	1.628492
N	-0.464656	0.157521	0.176952
C	-1.741693	-0.325618	-0.393370
C	0.768172	-0.472864	-0.173479
C	1.266367	-1.504682	0.634982
C	-2.391252	0.761562	-1.266440
C	1.439086	-0.071363	-1.335361
C	-1.580990	-1.613363	-1.180351
C	0.576452	-1.976403	1.892037
C	-0.537284	1.043344	1.198734
C	2.465953	-2.110112	0.269184
C	2.626560	-0.714158	-1.671522
C	0.909798	0.997070	-2.242730
C	3.139644	-1.724766	-0.876297
C	0.246013	-3.466042	1.883545
C	0.760972	1.530415	1.820968
C	-4.626601	0.757940	-0.493352
H	-2.397863	-0.537730	0.455509
H	-2.296862	1.748809	-0.800544
H	-1.878044	0.805157	-2.229104
H	-1.169994	-2.421516	-0.576706
H	-0.952933	-1.488926	-2.063469
H	-2.565157	-1.937129	-1.520016
H	1.225454	-1.763403	2.746647
H	-0.343683	-1.421152	2.070774
H	2.878038	-2.895471	0.891446
H	3.156439	-0.410681	-2.566497
H	1.726865	1.494109	-2.765360
H	0.257106	0.569530	-3.007348
H	0.340892	1.758568	-1.715329
H	4.069594	-2.208613	-1.147003
H	-0.246826	-3.747817	2.814893
H	1.137469	-4.085920	1.787178
H	-0.426436	-3.721810	1.064123
H	0.524918	2.031767	2.755841
H	1.484174	0.743264	2.016538
H	-4.502103	0.084581	0.361039
H	-5.641389	0.631318	-0.871709
H	-4.523628	1.786971	-0.130471

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	1.791535
O2	C8	1.407485
O2	C19	1.408254
O3	C12	1.221127
N4	C12	1.354251
N4	C5	1.479701
N4	C6	1.428304
C5	C10	1.517713
C5	H20	1.093685
C5	C8	1.538226
C6	C7	1.402304
C6	C9	1.400464
C7	C11	1.509533
C7	C13	1.392609
C8	H21	1.095730
C8	H22	1.091790
C9	C15	1.498337
C9	C14	1.391504
C10	H24	1.090797
C10	H23	1.089227
C10	H25	1.090313
C11	C17	1.525872
C11	H26	1.094043
C11	H27	1.089449
C12	C18	1.519830
C13	C16	1.383647
C13	H28	1.083426
C14	H29	1.083444
C14	C16	1.384546
C15	H30	1.089857
C15	H32	1.087053
C15	H31	1.092446
C16	H33	1.082680
C17	H35	1.090059
C17	H34	1.090732
C17	H36	1.090439
C18	H38	1.086681
C18	H37	1.086767
C19	H41	1.095989
C19	H40	1.090404
C19	H39	1.094941

Solvation input


CPCM Dielectric	-0.02480360Eh
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	-1250.35278162	Eh
Nuclear Repulsion	1716.81034833	Eh
Electronic Energy	-2967.16312995	Eh
One Electron Energy	-5121.05076451	Eh
Two Electron Energy	2153.88763456	Eh
Potential Energy	-2496.36794103	Eh
Kinetic Energy	1246.01515941	Eh
Virial Ratio	2.00348120
Dispersion correction	-0.024899268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.17262	12.24544	1.07282
y	-18.26698	16.71442	-1.55256
z	-3.59812	3.72667	0.12855
μ [Debye]			4.80791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35278162	Eh
Final Single Point Energy	-1250.37768089
CPCM Dielectric	-0.0248036	Eh
Nuclear Repulsion	1716.81034833	Eh
Dispersion correction	-0.024899268	Eh

Report data

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