metolachlor_CONF7_octanol

Title:	metolachlor_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367369
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_CONF7_octanol
Cl	1.112071	2.901236	1.186079
O	-3.687395	0.562769	-1.617465
O	-1.587960	1.189542	1.644602
N	-0.474307	-0.049566	0.116306
C	-1.752341	-0.438905	-0.514442
C	0.752368	-0.652196	-0.297753
C	1.180489	-1.823315	0.339748
C	-2.316277	0.725712	-1.347124
C	1.489613	-0.076759	-1.338699
C	-1.630132	-1.687463	-1.369095
C	0.415861	-2.472429	1.464498
C	-0.534024	0.777159	1.185458
C	2.377557	-2.402011	-0.072704
C	2.684850	-0.683184	-1.715003
C	1.026171	1.142056	-2.077609
C	3.127208	-1.837090	-1.089968
C	1.056529	-2.245212	2.831394
C	0.772873	1.247174	1.800141
C	-4.531450	0.969754	-0.565791
H	-2.448274	-0.659854	0.299120
H	-2.131460	1.688420	-0.856325
H	-1.809933	0.754278	-2.314906
H	-0.939957	-1.557203	-2.203595
H	-2.610979	-1.914088	-1.788001
H	-1.318702	-2.559717	-0.795679
H	-0.617825	-2.128007	1.491037
H	0.371725	-3.547416	1.273913
H	2.720669	-3.309886	0.409845
H	3.271870	-0.243761	-2.512533
H	1.876270	1.697386	-2.473066
H	0.404382	0.863644	-2.931440
H	0.444878	1.822956	-1.460902
H	4.057233	-2.297587	-1.398490
H	1.068147	-1.190128	3.106024
H	2.085800	-2.605165	2.856080
H	0.501783	-2.777428	3.605126
H	0.649563	1.321940	2.877923
H	1.641556	0.637398	1.578565
H	-5.560286	0.870707	-0.912296
H	-4.362749	2.016801	-0.289064
H	-4.421667	0.360575	0.337421

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	1.796677
O2	C8	1.406982
O2	C19	1.408575
O3	C12	1.221333
N4	C5	1.477430
N4	C12	1.352822
N4	C6	1.428054
C5	C10	1.517980
C5	H20	1.093172
C5	C8	1.538738
C6	C9	1.399366
C6	C7	1.400434
C7	C11	1.507006
C7	C13	1.392113
C8	H21	1.096288
C8	H22	1.092613
C9	C15	1.498758
C9	C14	1.392102
C10	H23	1.090733
C10	H25	1.089322
C10	H24	1.090368
C11	C17	1.526594
C11	H26	1.089880
C11	H27	1.092643
C12	C18	1.518792
C13	H28	1.083889
C13	C16	1.384174
C14	C16	1.384864
C14	H29	1.083392
C15	H30	1.089700
C15	H32	1.087131
C15	H31	1.092320
C16	H33	1.082677
C17	H34	1.090302
C17	H36	1.090715
C17	H35	1.090676
C18	H37	1.087386
C18	H38	1.084220
C19	H40	1.096059
C19	H39	1.090128
C19	H41	1.094963

Solvation input


CPCM Dielectric	-0.02583522Eh
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	-1250.35459583	Eh
Nuclear Repulsion	1712.14020102	Eh
Electronic Energy	-2962.49479685	Eh
One Electron Energy	-5111.57112306	Eh
Two Electron Energy	2149.07632621	Eh
Potential Energy	-2496.37332035	Eh
Kinetic Energy	1246.01872453	Eh
Virial Ratio	2.00347978
Dispersion correction	-0.025018868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62525	8.93038	1.30513
y	-16.09177	14.37993	-1.71184
z	-4.15910	3.92207	-0.23703
μ [Debye]			5.50460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35459583	Eh
Final Single Point Energy	-1250.37961469
CPCM Dielectric	-0.02583522	Eh
Nuclear Repulsion	1712.14020102	Eh
Dispersion correction	-0.025018868	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License