dimethachlor_CONF60_water

Title:	dimethachlor_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368293
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_CONF60_water
Cl	-1.122738	3.239129	-0.640175
O	2.212646	-1.532240	-1.403174
O	1.557987	2.353353	0.625979
N	0.744518	0.246367	0.580017
C	-0.358990	-0.649593	0.447851
C	2.089221	-0.322624	0.651444
C	-0.963982	-0.843607	-0.795877
C	-0.803147	-1.321403	1.595124
C	2.788486	-0.467854	-0.682598
C	0.604378	1.586456	0.623961
C	-2.018681	-1.753234	-0.876082
C	-1.851073	-2.224128	1.470407
C	-0.565655	-0.100571	-2.037500
C	-0.197032	-1.044875	2.938018
C	-2.454389	-2.443072	0.240011
C	-0.801905	2.142280	0.735476
C	2.737110	-1.643332	-2.704972
H	2.022207	-1.300261	1.129631
H	2.701725	0.300621	1.301411
H	3.852665	-0.662787	-0.490510
H	2.733393	0.470022	-1.250105
H	-2.500193	-1.915668	-1.832983
H	-2.206564	-2.748876	2.348491
H	-0.375846	-0.796553	-2.855323
H	-1.375775	0.554167	-2.361111
H	0.320028	0.516661	-1.916181
H	0.842630	-1.370575	3.001055
H	-0.212189	0.021138	3.172127
H	-0.747073	-1.564947	3.720504
H	-3.273525	-3.145485	0.156545
H	-1.590904	1.398702	0.755609
H	-0.858186	2.732449	1.649258
H	2.240336	-2.477954	-3.198747
H	3.815635	-1.839799	-2.697275
H	2.564116	-0.737820	-3.297491

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	1.788415
O2	C17	1.407864
O2	C9	1.408453
O3	C10	1.223726
N4	C10	1.348113
N4	C6	1.461875
N4	C5	1.427565
C5	C7	1.396609
C5	C8	1.401727
C6	H19	1.089060
C6	C9	1.513186
C6	H18	1.090380
C7	C13	1.500798
C7	C11	1.395079
C8	C12	1.388746
C8	C14	1.499069
C9	H20	1.098806
C9	H21	1.097593
C10	C16	1.516248
C11	C15	1.382527
C11	H22	1.083466
C12	H23	1.082943
C12	C15	1.387732
C13	H24	1.090529
C13	H25	1.090734
C13	H26	1.086337
C14	H28	1.091522
C14	H27	1.091307
C14	H29	1.088717
C15	H30	1.082282
C16	H32	1.089250
C16	H31	1.084358
C17	H34	1.096300
C17	H35	1.095882
C17	H33	1.089583

Solvation input


CPCM Dielectric	-0.03341536Eh
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	-1171.71680474	Eh
Nuclear Repulsion	1418.90487918	Eh
Electronic Energy	-2590.62168392	Eh
One Electron Energy	-4422.14566778	Eh
Two Electron Energy	1831.52398387	Eh
Potential Energy	-2339.53772974	Eh
Kinetic Energy	1167.82092500	Eh
Virial Ratio	2.00333602
Dispersion correction	-0.019678976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96770	-8.39698	-0.42928
y	-16.71081	14.78592	-1.92489
z	-1.01509	1.42704	0.41195
μ [Debye]			5.12107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71680474	Eh
Final Single Point Energy	-1171.73648371
CPCM Dielectric	-0.03341536	Eh
Nuclear Repulsion	1418.90487918	Eh
Dispersion correction	-0.019678976	Eh

Report data

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