dimethachlor_CONF41_octanol

Title:	dimethachlor_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368320
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_CONF41_octanol
Cl	-1.639956	2.316191	1.686835
O	3.709656	-1.225693	-0.770606
O	1.499976	2.401508	0.201978
N	0.538002	0.359620	0.154157
C	-0.615337	-0.465710	0.006333
C	1.824128	-0.309066	0.304520
C	-1.193859	-0.650368	-1.254308
C	-1.111615	-1.123570	1.140662
C	2.510267	-0.543131	-1.031836
C	0.496133	1.711005	0.139109
C	-2.293923	-1.499756	-1.357892
C	-2.207259	-1.965457	0.991998
C	-0.705222	0.035597	-2.497455
C	-0.481136	-0.967532	2.492291
C	-2.797138	-2.153459	-0.248134
C	-0.869282	2.370851	0.070355
C	4.428090	-1.530294	-1.938916
H	1.652245	-1.268881	0.792469
H	2.464589	0.278715	0.962671
H	2.701427	0.413156	-1.537758
H	1.859780	-1.135974	-1.690207
H	-2.754568	-1.649130	-2.327437
H	-2.604425	-2.475449	1.861535
H	-0.473778	-0.696538	-3.272591
H	-1.477429	0.690893	-2.905357
H	0.186219	0.639353	-2.346843
H	-1.232516	-1.051031	3.277219
H	0.256037	-1.753792	2.672131
H	0.024920	-0.012706	2.618640
H	-3.650888	-2.811671	-0.347866
H	-0.737731	3.416758	-0.194940
H	-1.552930	1.910196	-0.637621
H	5.337388	-2.056578	-1.647861
H	4.715903	-0.629929	-2.495230
H	3.859011	-2.177966	-2.617064

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	1.791629
O2	C9	1.404516
O2	C17	1.404947
O3	C10	1.220020
N4	C10	1.352117
N4	C6	1.457350
N4	C5	1.425908
C5	C7	1.399286
C5	C8	1.402061
C6	C9	1.520336
C6	H19	1.090339
C6	H18	1.090359
C7	C13	1.501575
C7	C11	1.393675
C8	C14	1.499584
C8	C12	1.389716
C9	H20	1.098628
C9	H21	1.099113
C10	C16	1.518052
C11	H22	1.083755
C11	C15	1.382793
C12	H23	1.083479
C12	C15	1.386084
C13	H24	1.091065
C13	H25	1.091834
C13	H26	1.087140
C14	H27	1.089796
C14	H28	1.092690
C14	H29	1.088002
C15	H30	1.082626
C16	H31	1.087018
C16	H32	1.086650
C17	H33	1.090188
C17	H34	1.096804
C17	H35	1.096911

Solvation input


CPCM Dielectric	-0.02569703Eh
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	-1171.72331257	Eh
Nuclear Repulsion	1403.63795764	Eh
Electronic Energy	-2575.36127021	Eh
One Electron Energy	-4391.02786511	Eh
Two Electron Energy	1815.66659490	Eh
Potential Energy	-2339.54068917	Eh
Kinetic Energy	1167.81737660	Eh
Virial Ratio	2.00334465
Dispersion correction	-0.018717767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.01016	-11.02881	-1.01866
y	-13.44895	11.98233	-1.46662
z	-11.78696	10.27746	-1.50950
μ [Debye]			5.94325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72331257	Eh
Final Single Point Energy	-1171.74203033
CPCM Dielectric	-0.02569703	Eh
Nuclear Repulsion	1403.63795764	Eh
Dispersion correction	-0.018717767	Eh

Report data

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