dimethachlor_CONF116_octanol

Title:	dimethachlor_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368328
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_CONF116_octanol
Cl	-0.881919	3.604401	0.903738
O	3.543708	-1.428984	-1.386015
O	1.435800	1.950733	0.402982
N	0.445197	-0.061447	0.151408
C	-0.745352	-0.842967	0.067817
C	1.726736	-0.754718	0.078200
C	-1.428426	-0.970578	-1.143712
C	-1.182981	-1.498008	1.229540
C	2.307007	-0.759661	-1.334597
C	0.424588	1.277919	0.343895
C	-2.557488	-1.790206	-1.178330
C	-2.309763	-2.304967	1.152250
C	-1.023941	-0.256925	-2.400699
C	-0.463242	-1.319056	2.531843
C	-2.991311	-2.455624	-0.047561
C	-0.966926	1.879222	0.490476
C	4.642089	-0.644256	-0.985775
H	1.569889	-1.783726	0.403069
H	2.419482	-0.296667	0.785170
H	2.396685	0.266305	-1.714095
H	1.630863	-1.298169	-2.002556
H	-3.098773	-1.902149	-2.110551
H	-2.661307	-2.815179	2.040739
H	-0.173083	0.407015	-2.271071
H	-0.766845	-0.970048	-3.185773
H	-1.852862	0.342808	-2.780408
H	-0.339373	-0.265887	2.788066
H	-1.013927	-1.792692	3.342892
H	0.533935	-1.761806	2.513682
H	-3.868582	-3.088282	-0.095350
H	-1.527871	1.787430	-0.439386
H	-1.534103	1.375152	1.272091
H	5.542756	-1.243534	-1.121915
H	4.596842	-0.341196	0.065706
H	4.739920	0.262502	-1.594321

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	1.776022
O2	C17	1.407988
O2	C9	1.407148
O3	C10	1.216026
N4	C10	1.353284
N4	C6	1.458878
N4	C5	1.426593
C5	C7	1.396666
C5	C8	1.403637
C6	H18	1.090412
C6	C9	1.527329
C6	H19	1.090649
C7	C13	1.500975
C7	C11	1.395625
C8	C14	1.498680
C8	C12	1.388090
C9	H21	1.092397
C9	H20	1.097573
C10	C16	1.522945
C11	C15	1.381891
C11	H22	1.083770
C12	H23	1.083195
C12	C15	1.388075
C13	H25	1.091322
C13	H26	1.091315
C13	H24	1.087005
C14	H29	1.091201
C14	H27	1.090944
C14	H28	1.088754
C15	H30	1.082656
C16	H32	1.089357
C16	H31	1.089830
C17	H34	1.095219
C17	H33	1.090353
C17	H35	1.096407

Solvation input


CPCM Dielectric	-0.02870742Eh
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	-1171.72365275	Eh
Nuclear Repulsion	1381.45166309	Eh
Electronic Energy	-2553.17531584	Eh
One Electron Energy	-4346.24518789	Eh
Two Electron Energy	1793.06987205	Eh
Potential Energy	-2339.53318930	Eh
Kinetic Energy	1167.80953655	Eh
Virial Ratio	2.00335167
Dispersion correction	-0.018210510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.05566	-8.36407	-1.30841
y	-16.93398	15.13262	-1.80136
z	-5.07234	4.89474	-0.17760
μ [Debye]			5.67702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72365275	Eh
Final Single Point Energy	-1171.74186326
CPCM Dielectric	-0.02870742	Eh
Nuclear Repulsion	1381.45166309	Eh
Dispersion correction	-0.018210510	Eh

Report data

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