dimethachlor_CONF74_octanol

Title:	dimethachlor_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368312
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_CONF74_octanol
Cl	-1.255274	3.694074	0.696035
O	2.240980	-1.265959	-1.831437
O	1.313823	2.425462	0.426304
N	0.698414	0.254843	0.329993
C	-0.337426	-0.722018	0.258466
C	2.082000	-0.205775	0.391928
C	-0.991248	-0.976124	-0.951131
C	-0.667283	-1.423341	1.428579
C	2.780138	-0.309423	-0.954016
C	0.438515	1.581619	0.402122
C	-1.967705	-1.971765	-0.974469
C	-1.638533	-2.414002	1.359215
C	-0.723130	-0.214619	-2.216325
C	-0.005905	-1.111164	2.737778
C	-2.282457	-2.692264	0.162570
C	-1.039329	1.944175	0.479939
C	2.415802	-2.599999	-1.423972
H	2.095967	-1.169899	0.900986
H	2.657281	0.475804	1.019178
H	3.841952	-0.518686	-0.756834
H	2.732617	0.650897	-1.471534
H	-2.483334	-2.180269	-1.904622
H	-1.901294	-2.963896	2.254824
H	-0.424505	-0.889867	-3.018492
H	-1.631742	0.288331	-2.551953
H	0.053262	0.539240	-2.120000
H	-0.569945	-1.541825	3.564209
H	1.005532	-1.519130	2.794168
H	0.073347	-0.037660	2.913818
H	-3.040091	-3.464625	0.122294
H	-1.567116	1.660303	-0.428945
H	-1.520230	1.438044	1.316911
H	3.464109	-2.824762	-1.191320
H	2.105974	-3.240501	-2.250049
H	1.811284	-2.868895	-0.550780

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	1.776366
O2	C9	1.405532
O2	C17	1.405793
O3	C10	1.216067
N4	C10	1.353915
N4	C6	1.459560
N4	C5	1.425601
C5	C7	1.398277
C5	C8	1.403504
C6	C9	1.519771
C6	H19	1.090386
C6	H18	1.090353
C7	C13	1.500831
C7	C11	1.394745
C8	C14	1.499626
C8	C12	1.389081
C9	H21	1.091924
C9	H20	1.100055
C10	C16	1.523655
C11	C15	1.382406
C11	H22	1.083758
C12	H23	1.083302
C12	C15	1.387093
C13	H24	1.090233
C13	H25	1.091412
C13	H26	1.086447
C14	H28	1.092072
C14	H29	1.090725
C14	H27	1.089311
C15	H30	1.082669
C16	H32	1.089934
C16	H31	1.088675
C17	H33	1.097084
C17	H34	1.090247
C17	H35	1.095542

Solvation input


CPCM Dielectric	-0.02814395Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1171.72361736	Eh
Nuclear Repulsion	1414.86498948	Eh
Electronic Energy	-2586.58860685	Eh
One Electron Energy	-4413.44129633	Eh
Two Electron Energy	1826.85268948	Eh
Potential Energy	-2339.54046161	Eh
Kinetic Energy	1167.81684425	Eh
Virial Ratio	2.00334536
Dispersion correction	-0.019826643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.68575	-8.10392	-0.41816
y	-22.06156	19.21202	-2.84954
z	-3.07202	3.47824	0.40622
μ [Debye]			7.39298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72361736	Eh
Final Single Point Energy	-1171.743444
CPCM Dielectric	-0.02814395	Eh
Nuclear Repulsion	1414.86498948	Eh
Dispersion correction	-0.019826643	Eh

Report data

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