alachlor_CONF4_water

Title:	alachlor_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369043
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
alachlor_CONF4_water
Cl	-0.410253	1.252838	-2.768135
O	1.959608	0.202851	2.322178
O	1.604528	2.521407	-0.305005
N	0.818365	0.465760	0.240283
C	-0.220735	-0.514078	0.173176
C	-0.081328	-1.570084	-0.742455
C	-1.323376	-0.424482	1.028694
C	1.127428	-1.689626	-1.637523
C	-1.505108	0.671916	2.044961
C	-1.082961	-2.533482	-0.787146
C	-2.308982	-1.405325	0.937677
C	-2.191345	-2.450622	0.041252
C	2.039329	0.084128	0.932560
C	0.720562	1.680592	-0.355306
C	0.848502	-2.277497	-3.013706
C	-1.355735	0.167318	3.477778
C	-0.545796	1.979250	-1.135990
C	2.055503	1.524242	2.816925
H	1.594896	-0.713432	-1.764597
H	1.875617	-2.309345	-1.132441
H	-2.503179	1.098706	1.920776
H	-0.806975	1.490888	1.877922
H	-1.005257	-3.359351	-1.481959
H	-3.177894	-1.341215	1.581875
H	2.872260	0.662009	0.525284
H	2.225648	-0.969771	0.732041
H	-2.965140	-3.205265	-0.016087
H	0.544840	-3.323078	-2.968460
H	1.749806	-2.232166	-3.625053
H	0.066183	-1.723366	-3.533129
H	-2.108331	-0.585070	3.716004
H	-1.473186	0.987701	4.186415
H	-0.376102	-0.279810	3.642687
H	-0.631987	3.054912	-1.262801
H	-1.454835	1.600785	-0.678074
H	2.956231	2.027153	2.451198
H	2.114392	1.459320	3.902388
H	1.186513	2.136950	2.562353

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	C17	1.791632
O2	C18	1.414229
O2	C13	1.396957
O3	C14	1.221022
N4	C14	1.356506
N4	C13	1.454525
N4	C5	1.429795
C5	C6	1.404622
C5	C7	1.398483
C6	C8	1.508817
C6	C10	1.390468
C7	C11	1.393469
C7	C9	1.505959
C8	H19	1.089784
C8	H20	1.094964
C8	C15	1.522259
C9	H22	1.089039
C9	H21	1.092574
C9	C16	1.526400
C10	H23	1.082064
C10	C12	1.386227
C11	H24	1.083563
C11	C12	1.382050
C12	H27	1.082374
C13	H26	1.088864
C13	H25	1.092517
C14	C17	1.517342
C15	H29	1.090022
C15	H30	1.090360
C15	H28	1.089724
C16	H33	1.089403
C16	H32	1.090408
C16	H31	1.090523
C17	H34	1.086535
C17	H35	1.085944
C18	H36	1.094526
C18	H37	1.088996
C18	H38	1.093326

Solvation input


CPCM Dielectric	-0.02854582Eh
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	-1211.03248966	Eh
Nuclear Repulsion	1581.35449383	Eh
Electronic Energy	-2792.38698349	Eh
One Electron Energy	-4798.40264100	Eh
Two Electron Energy	2006.01565751	Eh
Potential Energy	-2417.96573619	Eh
Kinetic Energy	1206.93324654	Eh
Virial Ratio	2.00339641
Dispersion correction	-0.022591845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68620	-1.75101	-1.06481
y	-7.32484	6.55342	-0.77141
z	14.13730	-13.49468	0.64262
μ [Debye]			3.71994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03248966	Eh
Final Single Point Energy	-1211.0550815
CPCM Dielectric	-0.02854582	Eh
Nuclear Repulsion	1581.35449383	Eh
Dispersion correction	-0.022591845	Eh

Report data

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