metolachlor_CONF93_octanol

Title:	metolachlor_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367358
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_CONF93_octanol
Cl	1.837104	1.930600	2.273078
O	-3.377418	-0.721498	-1.506420
O	-0.734425	2.956709	0.377711
N	-0.342558	0.777984	-0.085295
C	-1.784224	0.559559	-0.330122
C	0.615173	-0.247811	-0.360290
C	0.931694	-1.208271	0.603048
C	-2.017152	-0.702909	-1.156274
C	1.220785	-0.255446	-1.628197
C	-2.589551	0.518133	0.964880
C	0.324830	-1.241208	1.980058
C	0.047547	2.027170	0.258759
C	1.862928	-2.192579	0.267269
C	2.137781	-1.255624	-1.922257
C	0.926689	0.812440	-2.640571
C	2.456143	-2.223144	-0.980079
C	-0.564897	-2.460487	2.204858
C	1.522166	2.261798	0.539528
C	-3.739756	-1.892964	-2.192364
H	-2.131654	1.405335	-0.930277
H	-1.397099	-0.708581	-2.061753
H	-1.751393	-1.599404	-0.578535
H	-2.408899	-0.401333	1.522044
H	-3.655668	0.565477	0.745516
H	-2.359112	1.360326	1.614062
H	1.134309	-1.257895	2.713990
H	-0.238509	-0.331333	2.177178
H	2.127139	-2.941515	1.004626
H	2.609598	-1.275254	-2.897088
H	1.382476	0.567951	-3.599165
H	-0.140672	0.955306	-2.811192
H	1.329275	1.782226	-2.337304
H	3.175030	-2.996123	-1.220462
H	-1.003741	-2.435458	3.203333
H	-0.002241	-3.391021	2.118026
H	-1.383364	-2.504193	1.485075
H	2.206572	1.646817	-0.036748
H	1.746748	3.310151	0.360152
H	-3.156239	-2.032870	-3.110328
H	-4.791547	-1.810532	-2.466417
H	-3.614049	-2.789590	-1.573601

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	1.792784
O2	C8	1.404732
O2	C19	1.405041
O3	C12	1.220521
N4	C5	1.478530
N4	C6	1.430079
N4	C12	1.353152
C5	C8	1.526633
C5	H20	1.093723
C5	C10	1.525548
C6	C9	1.405138
C6	C7	1.396671
C7	C11	1.505166
C7	C13	1.395997
C8	H22	1.099142
C8	H21	1.097447
C9	C15	1.500591
C9	C14	1.388420
C10	H24	1.089480
C10	H25	1.088039
C10	H23	1.090176
C11	H26	1.092790
C11	C17	1.526038
C11	H27	1.088154
C12	C18	1.519336
C13	C16	1.381563
C13	H28	1.083701
C14	C16	1.387497
C14	H29	1.083186
C15	H31	1.090313
C15	H32	1.092946
C15	H30	1.089229
C16	H33	1.082626
C17	H34	1.090946
C17	H36	1.090819
C17	H35	1.090878
C18	H37	1.085683
C18	H38	1.087040
C19	H41	1.096635
C19	H40	1.090030
C19	H39	1.096688

Solvation input


CPCM Dielectric	-0.02640528Eh
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	-1250.35443518	Eh
Nuclear Repulsion	1718.37207560	Eh
Electronic Energy	-2968.72651077	Eh
One Electron Energy	-5124.05177521	Eh
Two Electron Energy	2155.32526444	Eh
Potential Energy	-2496.36660087	Eh
Kinetic Energy	1246.01216570	Eh
Virial Ratio	2.00348493
Dispersion correction	-0.024780422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.97674	14.93070	0.95396
y	-17.19694	14.97876	-2.21818
z	-9.46028	8.08464	-1.37564
μ [Debye]			7.06363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35443518	Eh
Final Single Point Energy	-1250.3792156
CPCM Dielectric	-0.02640528	Eh
Nuclear Repulsion	1718.3720756	Eh
Dispersion correction	-0.024780422	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License