dimethachlor_CONF15_water

Title:	dimethachlor_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368302
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_CONF15_water
Cl	-1.486900	2.549879	1.718136
O	2.578880	-1.377865	-1.414642
O	1.551487	2.390192	0.436669
N	0.660324	0.327608	0.241034
C	-0.472814	-0.513920	0.026956
C	1.935302	-0.287663	0.613303
C	-0.954827	-0.710104	-1.273618
C	-1.065366	-1.136774	1.130494
C	2.960284	-0.380618	-0.496393
C	0.576245	1.673877	0.252485
C	-2.049571	-1.551492	-1.448332
C	-2.154456	-1.976024	0.910025
C	-0.344199	-0.028860	-2.462291
C	-0.553395	-0.938412	2.526068
C	-2.643096	-2.185068	-0.368249
C	-0.792257	2.307786	0.082387
C	3.485178	-1.493816	-2.485820
H	1.729975	-1.289591	0.988874
H	2.371354	0.271118	1.441477
H	3.926425	-0.630196	-0.036285
H	3.086952	0.586715	-0.997869
H	-2.437596	-1.711026	-2.446676
H	-2.625163	-2.462231	1.755642
H	0.696927	-0.315024	-2.600214
H	-0.884644	-0.294542	-3.368924
H	-0.367178	1.059170	-2.385320
H	-0.231256	0.084625	2.713872
H	-1.326170	-1.183228	3.253276
H	0.298946	-1.588715	2.733079
H	-3.491811	-2.838394	-0.523702
H	-0.677740	3.285957	-0.377277
H	-1.508610	1.726172	-0.487778
H	4.480367	-1.804340	-2.146449
H	3.594785	-0.552920	-3.036908
H	3.103725	-2.250734	-3.170314

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	1.793548
O2	C9	1.408244
O2	C17	1.407922
O3	C10	1.223980
N4	C10	1.348941
N4	C6	1.463800
N4	C5	1.427586
C5	C7	1.400827
C5	C8	1.398879
C6	C9	1.513491
C6	H19	1.090069
C6	H18	1.089529
C7	C13	1.499968
C7	C11	1.391734
C8	C14	1.499696
C8	C12	1.392503
C9	H21	1.096930
C9	H20	1.098825
C10	C16	1.517752
C11	H22	1.082915
C11	C15	1.385738
C12	H23	1.083065
C12	C15	1.384360
C13	H24	1.088511
C13	H25	1.088417
C13	H26	1.090991
C14	H28	1.089012
C14	H29	1.091894
C14	H27	1.088875
C15	H30	1.082274
C16	H31	1.086841
C16	H32	1.084677
C17	H34	1.095900
C17	H35	1.089478
C17	H33	1.096357

Solvation input


CPCM Dielectric	-0.03074610Eh
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	-1171.71672488	Eh
Nuclear Repulsion	1418.02890750	Eh
Electronic Energy	-2589.74563237	Eh
One Electron Energy	-4420.43899615	Eh
Two Electron Energy	1830.69336378	Eh
Potential Energy	-2339.53635005	Eh
Kinetic Energy	1167.81962518	Eh
Virial Ratio	2.00333707
Dispersion correction	-0.019223297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.73861	-10.92073	-0.18212
y	-13.58171	12.09688	-1.48483
z	-10.71298	9.66883	-1.04415
μ [Debye]			4.63705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71672488	Eh
Final Single Point Energy	-1171.73594817
CPCM Dielectric	-0.0307461	Eh
Nuclear Repulsion	1418.0289075	Eh
Dispersion correction	-0.019223297	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License