dimethachlor_CONF59_water

Title:	dimethachlor_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368294
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_CONF59_water
Cl	-1.156263	3.210889	-0.602534
O	2.217360	-1.517047	-1.386809
O	1.543377	2.371314	0.708950
N	0.739910	0.262398	0.594505
C	-0.361073	-0.632218	0.434193
C	2.084738	-0.305433	0.665662
C	-0.951666	-0.804987	-0.819524
C	-0.817568	-1.324181	1.564786
C	2.785488	-0.447609	-0.667810
C	0.593611	1.600028	0.677652
C	-2.006891	-1.711442	-0.926406
C	-1.864579	-2.223810	1.413003
C	-0.533731	-0.050160	-2.047609
C	-0.222042	-1.076098	2.918002
C	-2.454862	-2.420452	0.172531
C	-0.815667	2.147200	0.795192
C	2.762626	-1.644420	-2.678439
H	2.018935	-1.283956	1.142618
H	2.695530	0.317889	1.316989
H	3.850869	-0.635146	-0.474954
H	2.723999	0.489274	-1.236613
H	-2.477176	-1.858092	-1.891425
H	-2.228949	-2.764749	2.277514
H	0.332027	0.588884	-1.898419
H	-0.300356	-0.741079	-2.858490
H	-1.349415	0.583355	-2.397292
H	-0.795256	-1.589675	3.688156
H	0.807666	-1.430900	2.989547
H	-0.211071	-0.012903	3.164171
H	-3.272641	-3.121573	0.067600
H	-1.598662	1.398176	0.839392
H	-0.866041	2.758372	1.695103
H	2.269087	-2.481186	-3.171683
H	3.839726	-1.847097	-2.650365
H	2.605023	-0.744224	-3.283172

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	1.789156
O2	C9	1.408342
O2	C17	1.407781
O3	C10	1.223894
N4	C10	1.348173
N4	C6	1.461526
N4	C5	1.427656
C5	C7	1.396587
C5	C8	1.401942
C6	C9	1.513080
C6	H19	1.088955
C6	H18	1.090561
C7	C13	1.500875
C7	C11	1.395200
C8	C14	1.499130
C8	C12	1.388741
C9	H21	1.097756
C9	H20	1.098818
C10	C16	1.516337
C11	C15	1.382402
C11	H22	1.083483
C12	H23	1.082940
C12	C15	1.387758
C13	H25	1.090578
C13	H26	1.090394
C13	H24	1.086357
C14	H28	1.091468
C14	H29	1.091377
C14	H27	1.088794
C15	H30	1.082286
C16	H32	1.088994
C16	H31	1.084468
C17	H34	1.096362
C17	H35	1.095853
C17	H33	1.089517

Solvation input


CPCM Dielectric	-0.03333734Eh
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	-1171.71671014	Eh
Nuclear Repulsion	1419.96845284	Eh
Electronic Energy	-2591.68516298	Eh
One Electron Energy	-4424.28712334	Eh
Two Electron Energy	1832.60196036	Eh
Potential Energy	-2339.53807851	Eh
Kinetic Energy	1167.82136837	Eh
Virial Ratio	2.00333556
Dispersion correction	-0.019713604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.18250	-8.58465	-0.40215
y	-16.62916	14.69830	-1.93086
z	-1.19265	1.55970	0.36704
μ [Debye]			5.09924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71671014	Eh
Final Single Point Energy	-1171.73642374
CPCM Dielectric	-0.03333734	Eh
Nuclear Repulsion	1419.96845284	Eh
Dispersion correction	-0.019713604	Eh

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