dimethachlor_CONF82_water

Title:	dimethachlor_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368289
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_CONF82_water
Cl	-1.289317	3.050258	-0.393536
O	3.679600	-1.138139	-0.974327
O	1.565794	2.145274	0.852955
N	0.571329	0.148875	0.498359
C	-0.611859	-0.634330	0.338236
C	1.853326	-0.537263	0.392523
C	-1.239721	-0.717626	-0.905500
C	-1.092755	-1.331936	1.455959
C	2.411285	-0.527584	-1.021105
C	0.549753	1.466336	0.783680
C	-2.371758	-1.527286	-1.013368
C	-2.220483	-2.127147	1.305658
C	-0.758992	0.006361	-2.129263
C	-0.421722	-1.203309	2.790035
C	-2.855296	-2.228293	0.075130
C	-0.799378	2.105931	1.048349
C	4.265640	-1.253704	-2.250497
H	1.710017	-1.566683	0.722324
H	2.563605	-0.074057	1.077876
H	2.484391	0.501055	-1.398767
H	1.743317	-1.077235	-1.696303
H	-2.874719	-1.602036	-1.970008
H	-2.607093	-2.668135	2.160407
H	-0.012457	0.767456	-1.921824
H	-0.322751	-0.696679	-2.841018
H	-1.593126	0.493000	-2.634127
H	-0.993138	-1.721319	3.558681
H	0.582878	-1.631174	2.784248
H	-0.321805	-0.160423	3.096699
H	-3.735059	-2.849939	-0.029646
H	-1.598966	1.407077	1.272696
H	-0.693292	2.802917	1.876556
H	4.413635	-0.276577	-2.724105
H	3.659336	-1.868478	-2.925407
H	5.238727	-1.729304	-2.132209

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	1.791878
O2	C9	1.408399
O2	C17	1.409045
O3	C10	1.223967
N4	C10	1.348175
N4	C6	1.457910
N4	C5	1.427930
C5	C7	1.395718
C5	C8	1.402576
C6	C9	1.519788
C6	H18	1.090418
C6	H19	1.090305
C7	C13	1.500951
C7	C11	1.395956
C8	C14	1.498863
C8	C12	1.388064
C9	H20	1.098213
C9	H21	1.097356
C10	C16	1.516340
C11	C15	1.382045
C11	H22	1.083382
C12	H23	1.082927
C12	C15	1.388315
C13	H25	1.091406
C13	H26	1.089718
C13	H24	1.086099
C14	H27	1.088884
C14	H28	1.091935
C14	H29	1.091621
C15	H30	1.082315
C16	H32	1.087645
C16	H31	1.085389
C17	H35	1.089535
C17	H34	1.095927
C17	H33	1.095894

Solvation input


CPCM Dielectric	-0.03371301Eh
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	-1171.71617046	Eh
Nuclear Repulsion	1396.78109021	Eh
Electronic Energy	-2568.49726067	Eh
One Electron Energy	-4377.25574412	Eh
Two Electron Energy	1808.75848345	Eh
Potential Energy	-2339.53319137	Eh
Kinetic Energy	1167.81702091	Eh
Virial Ratio	2.00333884
Dispersion correction	-0.018682449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.10627	-9.50065	-1.39438
y	-16.02607	14.03016	-1.99591
z	-2.82934	2.68891	-0.14042
μ [Debye]			6.19890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71617046	Eh
Final Single Point Energy	-1171.73485291
CPCM Dielectric	-0.03371301	Eh
Nuclear Repulsion	1396.78109021	Eh
Dispersion correction	-0.018682449	Eh

Report data

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