metolachlor_CONF11_octanol

Title:	metolachlor_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367403
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_CONF11_octanol
Cl	1.547974	2.749634	0.759587
O	-3.739226	0.500100	-1.517873
O	-1.587048	1.499844	1.585373
N	-0.457665	0.146295	0.171155
C	-1.733503	-0.329873	-0.404759
C	0.775716	-0.480856	-0.181982
C	1.271707	-1.519595	0.618412
C	-2.369271	0.742962	-1.305396
C	1.451795	-0.063268	-1.335127
C	-1.577809	-1.633736	-1.165962
C	0.570772	-2.002122	1.865062
C	-0.527905	1.047325	1.178734
C	2.478884	-2.112184	0.256741
C	2.647480	-0.692999	-1.667141
C	0.918994	1.007800	-2.237154
C	3.160989	-1.707302	-0.877104
C	0.288998	-3.501328	1.868337
C	0.770218	1.523181	1.808848
C	-4.571287	0.948529	-0.474441
H	-2.402185	-0.519290	0.439724
H	-2.213658	1.747965	-0.896964
H	-1.895804	0.716879	-2.289473
H	-0.924597	-1.535987	-2.033800
H	-2.559739	-1.941677	-1.526930
H	-1.199765	-2.439856	-0.538216
H	1.192276	-1.757131	2.731658
H	-0.370643	-1.474525	2.014694
H	2.892089	-2.901279	0.873146
H	3.183214	-0.376417	-2.553925
H	0.270806	0.580957	-3.005530
H	0.344584	1.763012	-1.707400
H	1.734068	1.512591	-2.755056
H	4.097817	-2.180074	-1.143359
H	-0.224487	-3.785543	2.787680
H	1.201599	-4.094209	1.809751
H	-0.348668	-3.789626	1.032042
H	0.535055	2.006113	2.752968
H	1.497412	0.736066	1.986211
H	-4.461685	2.024689	-0.298525
H	-4.393080	0.432462	0.474140
H	-5.602259	0.755296	-0.769938

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	1.791658
O2	C8	1.407446
O2	C19	1.407894
O3	C12	1.221439
N4	C5	1.478572
N4	C12	1.353515
N4	C6	1.428024
C5	C10	1.517804
C5	H20	1.093694
C5	C8	1.538286
C6	C9	1.400431
C6	C7	1.402004
C7	C13	1.392567
C7	C11	1.509397
C8	H21	1.095930
C8	H22	1.092364
C9	C15	1.498238
C9	C14	1.391566
C10	H23	1.090589
C10	H25	1.089409
C10	H24	1.090556
C11	H26	1.094201
C11	C17	1.525459
C11	H27	1.089500
C12	C18	1.519410
C13	H28	1.083219
C13	C16	1.383763
C14	C16	1.384435
C14	H29	1.083338
C15	H30	1.092128
C15	H32	1.089671
C15	H31	1.086707
C16	H33	1.082613
C17	H35	1.089854
C17	H36	1.090469
C17	H34	1.090705
C18	H38	1.086195
C18	H37	1.086226
C19	H40	1.094481
C19	H41	1.089753
C19	H39	1.095938

Solvation input


CPCM Dielectric	-0.02487388Eh
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	-1250.35317833	Eh
Nuclear Repulsion	1716.34852958	Eh
Electronic Energy	-2966.70170791	Eh
One Electron Energy	-5120.12729946	Eh
Two Electron Energy	2153.42559154	Eh
Potential Energy	-2496.37690015	Eh
Kinetic Energy	1246.02372182	Eh
Virial Ratio	2.00347462
Dispersion correction	-0.024908971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.95394	12.06528	1.11133
y	-18.06656	16.53554	-1.53102
z	-3.68482	3.78597	0.10115
μ [Debye]			4.81556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35317833	Eh
Final Single Point Energy	-1250.3780873
CPCM Dielectric	-0.02487388	Eh
Nuclear Repulsion	1716.34852958	Eh
Dispersion correction	-0.024908971	Eh

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