metolachlor_CONF78_water

Title:	metolachlor_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367314
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_CONF78_water
Cl	1.873848	1.861916	2.271036
O	-3.405971	-0.706436	-1.472664
O	-0.770753	2.961370	0.481099
N	-0.375042	0.795412	-0.039462
C	-1.813964	0.580612	-0.294413
C	0.584956	-0.223749	-0.332187
C	0.921541	-1.177629	0.634230
C	-2.031040	-0.645307	-1.177073
C	1.175740	-0.234828	-1.604170
C	-2.622401	0.483874	0.996110
C	0.302584	-1.228379	2.004653
C	0.015383	2.035692	0.324529
C	1.872008	-2.141783	0.303794
C	2.112399	-1.220262	-1.895099
C	0.873489	0.803850	-2.645266
C	2.462091	-2.167818	-0.947468
C	-0.571593	-2.464098	2.200166
C	1.494264	2.275420	0.567376
C	-3.730590	-1.821676	-2.269582
H	-2.162097	1.448266	-0.861557
H	-1.449919	-0.568932	-2.104984
H	-1.706994	-1.560454	-0.662094
H	-3.685711	0.585485	0.783410
H	-2.359858	1.273810	1.696966
H	-2.473250	-0.474517	1.493955
H	1.102874	-1.240693	2.747832
H	-0.278551	-0.330216	2.203089
H	2.152664	-2.880231	1.045341
H	2.575014	-1.236667	-2.874566
H	-0.024119	1.382274	-2.438808
H	1.701589	1.511212	-2.729866
H	0.749332	0.341658	-3.624569
H	3.198632	-2.924609	-1.184473
H	0.009617	-3.382572	2.110941
H	-1.374810	-2.509598	1.463486
H	-1.027946	-2.457989	3.190482
H	2.160844	1.698778	-0.066045
H	1.701700	3.333861	0.435413
H	-3.470260	-2.766163	-1.778711
H	-3.223724	-1.793848	-3.240869
H	-4.806071	-1.808795	-2.442289

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	1.793747
O2	C8	1.407674
O2	C19	1.408622
O3	C12	1.224501
N4	C5	1.477036
N4	C12	1.350265
N4	C6	1.430375
C5	H20	1.093468
C5	C10	1.525902
C5	C8	1.526135
C6	C9	1.402530
C6	C7	1.398978
C7	C11	1.504574
C7	C13	1.393617
C8	H21	1.097522
C8	H22	1.098956
C9	C15	1.501362
C9	C14	1.390342
C10	H23	1.089125
C10	H24	1.088176
C10	H25	1.090233
C11	H26	1.092214
C11	C17	1.526241
C11	H27	1.088022
C12	C18	1.517740
C13	C16	1.383666
C13	H28	1.083497
C14	C16	1.384973
C14	H29	1.083345
C15	H30	1.087612
C15	H31	1.092368
C15	H32	1.089987
C16	H33	1.082311
C17	H36	1.090422
C17	H35	1.090837
C17	H34	1.090578
C18	H37	1.085388
C18	H38	1.086619
C19	H39	1.095802
C19	H41	1.089336
C19	H40	1.095941

Solvation input


CPCM Dielectric	-0.03245211Eh
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	-1250.34506030	Eh
Nuclear Repulsion	1720.06611663	Eh
Electronic Energy	-2970.41117693	Eh
One Electron Energy	-5127.51442201	Eh
Two Electron Energy	2157.10324508	Eh
Potential Energy	-2496.36566481	Eh
Kinetic Energy	1246.02060450	Eh
Virial Ratio	2.00347061
Dispersion correction	-0.024818310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.08443	15.14503	1.06061
y	-16.81378	14.54287	-2.27091
z	-9.99239	8.38552	-1.60687
μ [Debye]			7.56754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3450603	Eh
Final Single Point Energy	-1250.36987861
CPCM Dielectric	-0.03245211	Eh
Nuclear Repulsion	1720.06611663	Eh
Dispersion correction	-0.024818310	Eh

Report data

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