metolachlor_CONF26_water

Title:	metolachlor_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367328
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_CONF26_water
Cl	2.051917	2.475206	0.947939
O	-2.674010	-1.365691	-0.751170
O	-1.333148	2.230304	1.033612
N	-0.432230	0.577432	-0.227988
C	-1.484151	0.646511	-1.264978
C	0.555861	-0.447462	-0.360564
C	0.526321	-1.574939	0.473281
C	-2.801550	0.034868	-0.812330
C	1.526989	-0.307955	-1.363199
C	-1.711073	2.040173	-1.842738
C	-0.492182	-1.783932	1.568956
C	-0.427833	1.437696	0.811659
C	1.495781	-2.558124	0.279518
C	2.474525	-1.313265	-1.518045
C	1.559153	0.876728	-2.281035
C	2.460434	-2.433729	-0.703931
C	0.125933	-2.052146	2.938339
C	0.792934	1.453187	1.716571
C	-3.789788	-1.983097	-0.155033
H	-1.110135	0.023903	-2.079529
H	-3.106846	0.447739	0.156783
H	-3.580478	0.313555	-1.535541
H	-2.188119	1.933373	-2.817116
H	-0.773193	2.571901	-1.995284
H	-2.358669	2.660062	-1.227198
H	-1.168638	-0.934455	1.647055
H	-1.119055	-2.637393	1.297971
H	1.488795	-3.440728	0.907152
H	3.232530	-1.210478	-2.284807
H	2.533412	0.960284	-2.760657
H	0.816716	0.785393	-3.077019
H	1.362212	1.812203	-1.760942
H	3.203230	-3.209714	-0.835902
H	0.768741	-1.232482	3.261504
H	0.721834	-2.964480	2.948711
H	-0.658424	-2.169155	3.686384
H	0.525054	1.917644	2.661676
H	1.240283	0.484251	1.908607
H	-4.716408	-1.769770	-0.700552
H	-3.929215	-1.665576	0.884570
H	-3.626930	-3.060275	-0.167660

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	1.794535
O2	C8	1.407683
O2	C19	1.407668
O3	C12	1.223555
N4	C12	1.349422
N4	C5	1.478735
N4	C6	1.429793
C5	C8	1.521360
C5	C10	1.525645
C5	H20	1.091340
C6	C9	1.402793
C6	C7	1.402631
C7	C13	1.394292
C7	C11	1.510473
C8	H21	1.096744
C8	H22	1.098831
C9	C15	1.498977
C9	C14	1.390126
C10	H24	1.088864
C10	H23	1.090134
C10	H25	1.087443
C11	H26	1.088716
C11	H27	1.093068
C11	C17	1.526176
C12	C18	1.519664
C13	C16	1.383185
C13	H28	1.083034
C14	H29	1.083079
C14	C16	1.385070
C15	H30	1.089128
C15	H32	1.088300
C15	H31	1.092312
C16	H33	1.082273
C17	H34	1.090636
C17	H35	1.089752
C17	H36	1.090174
C18	H38	1.084360
C18	H37	1.086602
C19	H40	1.095917
C19	H41	1.089493
C19	H39	1.096232

Solvation input


CPCM Dielectric	-0.03061901Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.34539928	Eh
Nuclear Repulsion	1730.53225988	Eh
Electronic Energy	-2980.87765916	Eh
One Electron Energy	-5149.26001834	Eh
Two Electron Energy	2168.38235918	Eh
Potential Energy	-2496.36284504	Eh
Kinetic Energy	1246.01744577	Eh
Virial Ratio	2.00347343
Dispersion correction	-0.024926766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.47505	14.29197	-0.18309
y	-13.28921	11.57672	-1.71249
z	-3.22872	2.88029	-0.34843
μ [Debye]			4.46631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34539928	Eh
Final Single Point Energy	-1250.37032604
CPCM Dielectric	-0.03061901	Eh
Nuclear Repulsion	1730.53225988	Eh
Dispersion correction	-0.024926766	Eh

Report data

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