metolachlor_CONF129_octanol

Title:	metolachlor_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367395
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_CONF129_octanol
Cl	1.047723	2.238975	2.808101
O	-2.730472	-1.186835	-0.212422
O	-1.046035	2.421533	0.730641
N	-0.345474	0.634388	-0.466222
C	-1.521281	0.636226	-1.361422
C	0.585136	-0.438381	-0.634765
C	0.636916	-1.495343	0.284624
C	-2.794932	0.133345	-0.683579
C	1.417338	-0.417060	-1.764072
C	-1.798731	1.973853	-2.042868
C	-0.149190	-1.533230	1.571171
C	-0.186380	1.600647	0.466387
C	1.499829	-2.556842	0.012886
C	2.267318	-1.492603	-1.990371
C	1.414913	0.738753	-2.718833
C	2.299508	-2.566141	-1.114830
C	0.742425	-1.615144	2.808504
C	1.185611	1.692805	1.118596
C	-2.782551	-2.171106	-1.214733
H	-1.259683	-0.069235	-2.151859
H	-3.033603	0.763791	0.174589
H	-3.618320	0.245390	-1.403931
H	-2.380142	2.655361	-1.424941
H	-2.368472	1.788373	-2.954075
H	-0.879273	2.480694	-2.332440
H	-0.801886	-0.668032	1.662925
H	-0.809757	-2.403492	1.555718
H	1.542007	-3.392411	0.701473
H	2.914630	-1.482843	-2.858998
H	2.299528	0.710449	-3.354099
H	0.546408	0.722894	-3.380833
H	1.408207	1.699061	-2.202358
H	2.959838	-3.402573	-1.305416
H	0.132796	-1.588920	3.712502
H	1.444005	-0.782142	2.861964
H	1.323025	-2.537631	2.834977
H	1.754479	0.769634	1.115041
H	1.762564	2.441112	0.571628
H	-1.901131	-2.176048	-1.865522
H	-3.670193	-2.060317	-1.849859
H	-2.837081	-3.142526	-0.722885

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	1.780938
O2	C8	1.403217
O2	C19	1.405749
O3	C12	1.217658
N4	C5	1.477805
N4	C12	1.352304
N4	C6	1.430131
C5	C10	1.526628
C5	C8	1.527923
C5	H20	1.091283
C6	C9	1.402979
C6	C7	1.401830
C7	C13	1.394719
C7	C11	1.508178
C8	H22	1.099740
C8	H21	1.091274
C9	C15	1.499159
C9	C14	1.389414
C10	H25	1.089102
C10	H23	1.088267
C10	H24	1.090553
C11	H26	1.087657
C11	H27	1.092677
C11	C17	1.527311
C12	C18	1.521916
C13	C16	1.382504
C13	H28	1.083562
C14	C16	1.385674
C14	H29	1.083338
C15	H30	1.089453
C15	H32	1.090405
C15	H31	1.092152
C16	H33	1.082579
C17	H34	1.090664
C17	H35	1.090397
C17	H36	1.090312
C18	H37	1.084375
C18	H38	1.091793
C19	H39	1.095651
C19	H40	1.097072
C19	H41	1.090204

Solvation input


CPCM Dielectric	-0.02796247Eh
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	-1250.35294143	Eh
Nuclear Repulsion	1725.66403214	Eh
Electronic Energy	-2976.01697356	Eh
One Electron Energy	-5139.00780579	Eh
Two Electron Energy	2162.99083223	Eh
Potential Energy	-2496.36980253	Eh
Kinetic Energy	1246.01686111	Eh
Virial Ratio	2.00347995
Dispersion correction	-0.025356628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.61083	7.45728	0.84644
y	-12.39582	10.78050	-1.61532
z	-15.69296	13.23517	-2.45780
μ [Debye]			7.77911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35294143	Eh
Final Single Point Energy	-1250.37829805
CPCM Dielectric	-0.02796247	Eh
Nuclear Repulsion	1725.66403214	Eh
Dispersion correction	-0.025356628	Eh

Report data

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