metolachlor_CONF91_octanol

Title:	metolachlor_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367360
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_CONF91_octanol
Cl	0.873602	2.954996	2.281335
O	-2.455797	1.385767	-1.679307
O	-1.450127	1.545272	1.357051
N	-0.490835	-0.028951	0.031780
C	-1.792465	-0.601830	-0.367677
C	0.720902	-0.634599	-0.426790
C	1.312675	-1.649067	0.347123
C	-2.301850	-0.009107	-1.681592
C	1.304891	-0.209424	-1.627468
C	-1.761714	-2.116128	-0.507160
C	0.801502	-2.033484	1.714616
C	-0.459314	1.034497	0.871446
C	2.458381	-2.269438	-0.140517
C	2.449594	-0.863098	-2.078485
C	0.796905	0.950761	-2.433367
C	3.014557	-1.894283	-1.352287
C	0.701821	-3.535903	1.955207
C	0.938546	1.564132	1.176427
C	-3.673241	1.827304	-1.127197
H	-2.492211	-0.359145	0.432903
H	-1.603780	-0.258478	-2.484803
H	-3.251231	-0.504499	-1.928427
H	-2.767655	-2.464179	-0.745010
H	-1.469400	-2.608115	0.417346
H	-1.102126	-2.455518	-1.306598
H	1.478071	-1.603395	2.460707
H	-0.168285	-1.576765	1.906576
H	2.934345	-3.049494	0.440329
H	2.906350	-0.543483	-3.007753
H	0.332057	0.617228	-3.362915
H	0.071607	1.561733	-1.904005
H	1.628858	1.598072	-2.714173
H	3.905099	-2.390871	-1.716307
H	0.251582	-3.730278	2.929299
H	1.677188	-4.022269	1.950605
H	0.084951	-4.026410	1.201000
H	1.560898	0.801975	1.643279
H	1.439283	1.889559	0.265180
H	-3.805039	1.534808	-0.081126
H	-4.533864	1.452529	-1.694079
H	-3.683230	2.916330	-1.175134

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	1.777510
O2	C8	1.403345
O2	C19	1.407818
O3	C12	1.215900
N4	C12	1.355343
N4	C5	1.477158
N4	C6	1.430176
C5	H20	1.090628
C5	C10	1.521019
C5	C8	1.528779
C6	C9	1.401230
C6	C7	1.406514
C7	C13	1.391149
C7	C11	1.509673
C8	H22	1.098938
C8	H21	1.092994
C9	C15	1.501184
C9	C14	1.393216
C10	H25	1.090570
C10	H23	1.090701
C10	H24	1.087295
C11	H26	1.095159
C11	C17	1.524822
C11	H27	1.089003
C12	C18	1.525627
C13	H28	1.082779
C13	C16	1.385085
C14	C16	1.381987
C14	H29	1.083660
C15	H32	1.090875
C15	H30	1.091507
C15	H31	1.086079
C16	H33	1.082670
C17	H34	1.090574
C17	H35	1.089915
C17	H36	1.090850
C18	H38	1.089501
C18	H37	1.089108
C19	H41	1.090126
C19	H39	1.094161
C19	H40	1.096578

Solvation input


CPCM Dielectric	-0.02883903Eh
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	-1250.35476138	Eh
Nuclear Repulsion	1707.60690259	Eh
Electronic Energy	-2957.96166397	Eh
One Electron Energy	-5102.95778789	Eh
Two Electron Energy	2144.99612392	Eh
Potential Energy	-2496.36605702	Eh
Kinetic Energy	1246.01129564	Eh
Virial Ratio	2.00348590
Dispersion correction	-0.024183593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05308	8.71761	0.66452
y	-20.65824	18.23782	-2.42042
z	-10.97730	9.69065	-1.28665
μ [Debye]			7.16926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35476138	Eh
Final Single Point Energy	-1250.37894497
CPCM Dielectric	-0.02883903	Eh
Nuclear Repulsion	1707.60690259	Eh
Dispersion correction	-0.024183593	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License