metolachlor_CONF8_octanol

Title:	metolachlor_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367364
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_CONF8_octanol
Cl	1.345609	2.768773	1.075597
O	-3.668096	0.581376	-1.643359
O	-1.558799	1.264062	1.634345
N	-0.464827	-0.012618	0.122857
C	-1.746500	-0.393782	-0.504382
C	0.757219	-0.620860	-0.296183
C	1.186030	-1.793485	0.341550
C	-2.302424	0.761761	-1.354493
C	1.489779	-0.051313	-1.343277
C	-1.637139	-1.656252	-1.340514
C	0.417691	-2.446155	1.462684
C	-0.512226	0.819042	1.189011
C	2.379895	-2.374632	-0.074709
C	2.680232	-0.664143	-1.726437
C	1.033732	1.167205	-2.088624
C	3.124605	-1.815131	-1.099319
C	1.113826	-2.338637	2.816891
C	0.801397	1.233523	1.828868
C	-4.531612	1.015648	-0.618845
H	-2.444990	-0.594673	0.312392
H	-2.134125	1.728771	-0.866284
H	-1.780648	0.787720	-2.314220
H	-1.312966	-2.518156	-0.758803
H	-0.961497	-1.537202	-2.188534
H	-2.624235	-1.892529	-1.738087
H	-0.587060	-2.032512	1.544635
H	0.288582	-3.503829	1.219009
H	2.724868	-3.281598	0.408088
H	3.261464	-0.229613	-2.531037
H	0.358031	1.795169	-1.514946
H	1.886763	1.780827	-2.378212
H	0.518251	0.884466	-3.009347
H	4.051518	-2.278993	-1.412212
H	0.534113	-2.855936	3.582462
H	1.225549	-1.301951	3.135895
H	2.107015	-2.789007	2.796431
H	0.628635	1.431943	2.883882
H	1.611174	0.519400	1.725085
H	-5.554200	0.838564	-0.952726
H	-4.417662	2.087017	-0.416541
H	-4.389107	0.478046	0.324394

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	1.794596
O2	C8	1.407495
O2	C19	1.408503
O3	C12	1.221344
N4	C5	1.476956
N4	C12	1.352993
N4	C6	1.427918
C5	C10	1.518192
C5	H20	1.093328
C5	C8	1.538512
C6	C9	1.399083
C6	C7	1.402010
C7	C11	1.507735
C7	C13	1.391516
C8	H21	1.096258
C8	H22	1.092703
C9	C15	1.499436
C9	C14	1.392677
C10	H24	1.090781
C10	H23	1.089199
C10	H25	1.090069
C11	C17	1.526447
C11	H26	1.089652
C11	H27	1.093033
C12	C18	1.518821
C13	H28	1.083830
C13	C16	1.384724
C14	C16	1.384022
C14	H29	1.083526
C15	H31	1.089979
C15	H32	1.092425
C15	H30	1.086286
C16	H33	1.082699
C17	H35	1.090396
C17	H34	1.090763
C17	H36	1.090723
C18	H37	1.087323
C18	H38	1.084657
C19	H40	1.096240
C19	H39	1.090193
C19	H41	1.094999

Solvation input


CPCM Dielectric	-0.02542992Eh
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	-1250.35435504	Eh
Nuclear Repulsion	1714.18673033	Eh
Electronic Energy	-2964.54108537	Eh
One Electron Energy	-5115.70685283	Eh
Two Electron Energy	2151.16576746	Eh
Potential Energy	-2496.37332252	Eh
Kinetic Energy	1246.01896748	Eh
Virial Ratio	2.00347939
Dispersion correction	-0.025013288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.57234	9.75437	1.18203
y	-15.73773	14.06805	-1.66968
z	-3.71917	3.55647	-0.16270
μ [Debye]			5.21626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35435504	Eh
Final Single Point Energy	-1250.37936832
CPCM Dielectric	-0.02542992	Eh
Nuclear Repulsion	1714.18673033	Eh
Dispersion correction	-0.025013288	Eh

Report data

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