metolachlor_CONF146_water

Title:	metolachlor_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367342
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_CONF146_water
Cl	1.119699	3.014009	2.258264
O	-3.591840	-0.953705	-0.675519
O	-1.062053	2.266005	0.526241
N	-0.231873	0.363009	-0.365659
C	-1.473830	0.019553	-1.079540
C	0.892179	-0.500236	-0.554589
C	0.963089	-1.680698	0.204782
C	-2.708674	0.026415	-0.172713
C	1.870596	-0.173408	-1.496588
C	-1.678222	0.849395	-2.338964
C	-0.110182	-1.995150	1.216167
C	-0.147336	1.468256	0.401787
C	2.042082	-2.530300	-0.002256
C	2.941131	-1.051687	-1.666013
C	1.827084	1.066796	-2.341013
C	3.024441	-2.218832	-0.932505
C	0.150643	-3.203277	2.099518
C	1.183041	1.649306	1.121883
C	-4.797128	-1.001854	0.051086
H	-1.329482	-1.019694	-1.382633
H	-2.433120	-0.205796	0.863960
H	-3.198680	1.006353	-0.172026
H	-0.868498	0.695834	-3.050627
H	-1.748298	1.913913	-2.117701
H	-2.605102	0.548489	-2.828571
H	-0.266586	-1.118436	1.850979
H	-1.058740	-2.146340	0.692695
H	2.128391	-3.446723	0.565503
H	3.712656	-0.808007	-2.386254
H	2.823414	1.498971	-2.430871
H	1.490682	0.829736	-3.351967
H	1.164678	1.838895	-1.957327
H	3.860284	-2.890904	-1.077840
H	0.216350	-4.127777	1.525178
H	-0.667446	-3.320824	2.809727
H	1.071593	-3.097624	2.674069
H	1.446313	0.754836	1.685145
H	1.987063	1.848121	0.414382
H	-5.342729	-0.052511	0.007148
H	-4.629584	-1.246056	1.106313
H	-5.423590	-1.778800	-0.385409

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	1.777017
O2	C19	1.408188
O2	C8	1.411889
O3	C12	1.220082
N4	C5	1.473107
N4	C12	1.348218
N4	C6	1.429818
C5	C10	1.522026
C5	C8	1.532065
C5	H20	1.092125
C6	C9	1.396953
C6	C7	1.405405
C7	C11	1.507876
C7	C13	1.388854
C8	H22	1.095621
C8	H21	1.097517
C9	C15	1.501017
C9	C14	1.395035
C10	H23	1.088898
C10	H24	1.089526
C10	H25	1.090581
C11	C17	1.519181
C11	H27	1.093912
C11	H26	1.093653
C12	C18	1.523555
C13	C16	1.388310
C13	H28	1.081495
C14	C16	1.381015
C14	H29	1.083226
C15	H30	1.089735
C15	H32	1.087260
C15	H31	1.091509
C16	H33	1.082329
C17	H36	1.090605
C17	H34	1.090360
C17	H35	1.089717
C18	H37	1.089336
C18	H38	1.089283
C19	H39	1.095839
C19	H41	1.089324
C19	H40	1.095997

Solvation input


CPCM Dielectric	-0.03295107Eh
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	-1250.34777492	Eh
Nuclear Repulsion	1677.27682004	Eh
Electronic Energy	-2927.62459496	Eh
One Electron Energy	-5041.90740959	Eh
Two Electron Energy	2114.28281463	Eh
Potential Energy	-2496.36684358	Eh
Kinetic Energy	1246.01906866	Eh
Virial Ratio	2.00347403
Dispersion correction	-0.022662840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.64787	11.58051	0.93264
y	-17.94550	15.92760	-2.01790
z	-9.52626	8.80080	-0.72546
μ [Debye]			5.94370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34777492	Eh
Final Single Point Energy	-1250.37043776
CPCM Dielectric	-0.03295107	Eh
Nuclear Repulsion	1677.27682004	Eh
Dispersion correction	-0.022662840	Eh

Report data

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