metolachlor_CONF127_water

Title:	metolachlor_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367348
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_CONF127_water
Cl	0.971788	2.995027	2.309672
O	-3.708676	0.356076	-1.641425
O	-1.343296	1.576772	1.349763
N	-0.364109	0.095950	-0.052491
C	-1.681689	-0.402088	-0.491751
C	0.837143	-0.568182	-0.447949
C	1.337117	-1.610384	0.344076
C	-2.336196	0.610812	-1.445568
C	1.486756	-0.166201	-1.621991
C	-1.605076	-1.771126	-1.141475
C	0.683236	-2.036028	1.635687
C	-0.335050	1.083855	0.871943
C	2.504760	-2.248576	-0.068682
C	2.646071	-0.834491	-2.001251
C	0.969518	0.957773	-2.467247
C	3.150630	-1.871395	-1.233070
C	0.431995	-3.536915	1.742860
C	1.055667	1.548457	1.280087
C	-4.525113	0.751404	-0.559421
H	-2.296300	-0.496678	0.407281
H	-2.186062	1.636702	-1.090402
H	-1.866179	0.534477	-2.428056
H	-2.615182	-2.090395	-1.396264
H	-1.193525	-2.526272	-0.474051
H	-1.018732	-1.765137	-2.061398
H	1.324743	-1.723599	2.465347
H	-0.262739	-1.514464	1.779000
H	2.917191	-3.049223	0.532548
H	3.160034	-0.531081	-2.905051
H	0.185485	0.615096	-3.145267
H	0.549422	1.768606	-1.873025
H	1.766750	1.369795	-3.084043
H	4.056555	-2.379417	-1.537847
H	1.353000	-4.116313	1.684599
H	-0.232159	-3.887178	0.951924
H	-0.038988	-3.770042	2.697849
H	1.574191	0.772488	1.842411
H	1.661963	1.794739	0.410174
H	-4.353101	1.796973	-0.281254
H	-4.381040	0.134344	0.332716
H	-5.562759	0.646401	-0.874825

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	1.777539
O2	C8	1.409593
O2	C19	1.411944
O3	C12	1.219770
N4	C5	1.475469
N4	C12	1.353284
N4	C6	1.428448
C5	C10	1.517325
C5	H20	1.093139
C5	C8	1.537567
C6	C9	1.400700
C6	C7	1.401236
C7	C13	1.393215
C7	C11	1.508971
C8	H21	1.095962
C8	H22	1.091799
C9	C15	1.498436
C9	C14	1.390849
C10	H25	1.090914
C10	H24	1.088611
C10	H23	1.089571
C11	H26	1.094294
C11	C17	1.525539
C11	H27	1.089696
C12	C18	1.522015
C13	H28	1.082872
C13	C16	1.383912
C14	C16	1.385587
C14	H29	1.083084
C15	H30	1.091717
C15	H32	1.088934
C15	H31	1.089509
C16	H33	1.082440
C17	H34	1.089654
C17	H35	1.090580
C17	H36	1.090035
C18	H37	1.089589
C18	H38	1.088576
C19	H40	1.094271
C19	H41	1.089594
C19	H39	1.095527

Solvation input


CPCM Dielectric	-0.03502299Eh
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	-1250.34673429	Eh
Nuclear Repulsion	1688.88573130	Eh
Electronic Energy	-2939.23246559	Eh
One Electron Energy	-5064.83819651	Eh
Two Electron Energy	2125.60573091	Eh
Potential Energy	-2496.36519137	Eh
Kinetic Energy	1246.01845708	Eh
Virial Ratio	2.00347369
Dispersion correction	-0.023909903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.13883	9.67252	1.53369
y	-19.75457	17.92611	-1.82846
z	-10.72728	9.75596	-0.97132
μ [Debye]			6.54923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34673429	Eh
Final Single Point Energy	-1250.37064419
CPCM Dielectric	-0.03502299	Eh
Nuclear Repulsion	1688.8857313	Eh
Dispersion correction	-0.023909903	Eh

Report data

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