dimethachlor_CONF106_water

Title:	dimethachlor_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368309
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethachlor_CONF106_water
Cl	-1.585920	3.608352	1.070102
O	2.287848	-2.059176	-0.384662
O	1.073445	2.733232	0.385615
N	0.690813	0.552874	-0.050508
C	-0.222261	-0.543806	-0.046468
C	2.108541	0.339500	-0.361374
C	-0.948232	-0.846267	-1.199104
C	-0.349623	-1.303530	1.124312
C	2.388454	-0.900232	-1.177472
C	0.299195	1.793194	0.307227
C	-1.809930	-1.943365	-1.165818
C	-1.225127	-2.380379	1.121916
C	-0.862049	-0.026577	-2.452813
C	0.447172	-0.973660	2.349844
C	-1.947623	-2.703238	-0.019604
C	-1.186758	1.940840	0.602747
C	2.227027	-3.235408	-1.155023
H	2.699798	0.318631	0.558691
H	2.460529	1.189699	-0.945331
H	3.404151	-0.801084	-1.582367
H	1.714965	-0.951819	-2.042147
H	-2.377348	-2.195693	-2.053562
H	-1.338786	-2.975498	2.019544
H	-0.721949	-0.666718	-3.323860
H	-1.789882	0.526463	-2.612274
H	-0.050145	0.696794	-2.436311
H	1.503822	-1.203978	2.209746
H	0.383884	0.081028	2.617461
H	0.098934	-1.551150	3.203592
H	-2.622154	-3.549683	-0.009648
H	-1.785699	1.689305	-0.271271
H	-1.491777	1.284863	1.417010
H	3.127487	-3.379145	-1.763385
H	1.360421	-3.238282	-1.826584
H	2.136517	-4.080065	-0.473022

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	C16	1.777174
O2	C9	1.407771
O2	C17	1.407365
O3	C10	1.220360
N4	C10	1.348975
N4	C6	1.467010
N4	C5	1.427035
C5	C7	1.395380
C5	C8	1.401473
C6	C9	1.510398
C6	H19	1.089835
C6	H18	1.093865
C7	C11	1.395441
C7	C13	1.500368
C8	C12	1.387846
C8	C14	1.498541
C9	H20	1.097912
C9	H21	1.097229
C10	C16	1.522231
C11	H22	1.083385
C11	C15	1.382090
C12	H23	1.082969
C12	C15	1.388995
C13	H24	1.090014
C13	H26	1.087532
C13	H25	1.091859
C14	H29	1.087957
C14	H27	1.090497
C14	H28	1.089950
C15	H30	1.082386
C16	H32	1.089205
C16	H31	1.088994
C17	H35	1.089386
C17	H33	1.096172
C17	H34	1.096361

Solvation input


CPCM Dielectric	-0.03541899Eh
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	-1171.71482969	Eh
Nuclear Repulsion	1420.01376962	Eh
Electronic Energy	-2591.72859931	Eh
One Electron Energy	-4423.90091844	Eh
Two Electron Energy	1832.17231913	Eh
Potential Energy	-2339.54075966	Eh
Kinetic Energy	1167.82592998	Eh
Virial Ratio	2.00333003
Dispersion correction	-0.020035644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.41850	-8.88579	-0.46728
y	-22.35103	19.44540	-2.90563
z	-8.60220	7.25221	-1.35000
μ [Debye]			8.22990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71482969	Eh
Final Single Point Energy	-1171.73486533
CPCM Dielectric	-0.03541899	Eh
Nuclear Repulsion	1420.01376962	Eh
Dispersion correction	-0.020035644	Eh

Report data

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