dimethachlor_CONF103_octanol

Title:	dimethachlor_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368332
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_CONF103_octanol
Cl	-1.198877	3.678446	0.578848
O	2.302469	-1.582600	-1.395294
O	1.329174	2.296077	0.581219
N	0.627294	0.156026	0.410184
C	-0.438907	-0.769163	0.205181
C	1.973843	-0.364940	0.625910
C	-0.939154	-0.996063	-1.080646
C	-0.955943	-1.444445	1.320693
C	2.803192	-0.516707	-0.630174
C	0.423888	1.493419	0.454539
C	-1.959998	-1.933586	-1.232955
C	-1.966961	-2.376980	1.123760
C	-0.456341	-0.265081	-2.298857
C	-0.447159	-1.174772	2.704967
C	-2.464399	-2.624411	-0.146801
C	-1.033531	1.925045	0.352573
C	2.992300	-1.759370	-2.604520
H	1.890674	-1.334719	1.118875
H	2.501366	0.292836	1.316039
H	3.843982	-0.707500	-0.328992
H	2.807479	0.420541	-1.203708
H	-2.359340	-2.121206	-2.222847
H	-2.374397	-2.907032	1.976131
H	-0.130224	-0.968686	-3.066116
H	-1.268062	0.320162	-2.735575
H	0.368584	0.415051	-2.104539
H	-1.161911	-1.522488	3.450193
H	0.494598	-1.694101	2.898909
H	-0.270118	-0.113663	2.883866
H	-3.253893	-3.351770	-0.287020
H	-1.451177	1.678916	-0.622665
H	-1.640594	1.428491	1.109188
H	4.050809	-2.001724	-2.445163
H	2.945772	-0.871142	-3.246439
H	2.530009	-2.590276	-3.137846

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	1.775656
O2	C17	1.403332
O2	C9	1.404372
O3	C10	1.216491
N4	C10	1.353500
N4	C6	1.459842
N4	C5	1.426459
C5	C7	1.398242
C5	C8	1.402747
C6	H19	1.089600
C6	C9	1.512812
C6	H18	1.091056
C7	C13	1.500494
C7	C11	1.394371
C8	C14	1.499266
C8	C12	1.389446
C9	H20	1.100162
C9	H21	1.098815
C10	C16	1.523407
C11	H22	1.083772
C11	C15	1.382530
C12	H23	1.083280
C12	C15	1.386720
C13	H25	1.091844
C13	H26	1.086665
C13	H24	1.090916
C14	H29	1.090551
C14	H27	1.089559
C14	H28	1.092805
C15	H30	1.082596
C16	H32	1.089751
C16	H31	1.089081
C17	H33	1.097530
C17	H34	1.096893
C17	H35	1.090208

Solvation input


CPCM Dielectric	-0.02779405Eh
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	-1171.72593396	Eh
Nuclear Repulsion	1404.77658291	Eh
Electronic Energy	-2576.50251687	Eh
One Electron Energy	-4393.60566110	Eh
Two Electron Energy	1817.10314423	Eh
Potential Energy	-2339.54200490	Eh
Kinetic Energy	1167.81607093	Eh
Virial Ratio	2.00334801
Dispersion correction	-0.018954910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.58389	-8.88176	-0.29787
y	-19.49384	17.22958	-2.26427
z	-6.53929	6.03969	-0.49960
μ [Debye]			5.94218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72593396	Eh
Final Single Point Energy	-1171.74488887
CPCM Dielectric	-0.02779405	Eh
Nuclear Repulsion	1404.77658291	Eh
Dispersion correction	-0.018954910	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License