dimethachlor_CONF136_octanol

Title:	dimethachlor_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368324
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_CONF136_octanol
Cl	-1.030876	3.576978	1.300603
O	3.583140	-1.349398	-1.079958
O	1.239055	2.287586	0.079757
N	0.364660	0.248655	-0.352913
C	-0.705389	-0.682875	-0.205161
C	1.535689	-0.189653	-1.099500
C	-1.579354	-0.864468	-1.287901
C	-0.845964	-1.414918	0.976916
C	2.528881	-0.954222	-0.239625
C	0.313465	1.503875	0.153963
C	-2.583839	-1.816584	-1.176587
C	-1.872922	-2.355955	1.050480
C	-1.450321	-0.045717	-2.537042
C	0.036350	-1.224153	2.176427
C	-2.726880	-2.563546	-0.016058
C	-1.009801	1.868588	0.814559
C	4.537325	-2.144627	-0.423896
H	2.018675	0.677242	-1.549539
H	1.200222	-0.833398	-1.914035
H	2.043223	-1.829899	0.213105
H	2.891760	-0.320668	0.581791
H	-3.265263	-1.969391	-2.004619
H	-1.995463	-2.931612	1.960407
H	-0.599803	-0.359744	-3.145864
H	-2.340966	-0.146258	-3.155583
H	-1.312893	1.014620	-2.321742
H	-0.554718	-0.912107	3.039428
H	0.522328	-2.161429	2.451750
H	0.818069	-0.482347	2.032855
H	-3.514262	-3.303031	0.056845
H	-1.845770	1.701423	0.135767
H	-1.181697	1.269603	1.708095
H	4.109486	-3.087490	-0.061875
H	4.989888	-1.629226	0.431786
H	5.327643	-2.379894	-1.137017

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	1.776311
O2	C9	1.404915
O2	C17	1.404733
O3	C10	1.215083
N4	C6	1.456302
N4	C10	1.354667
N4	C5	1.426388
C5	C7	1.403252
C5	C8	1.397481
C6	C9	1.519994
C6	H18	1.089641
C6	H19	1.091060
C7	C11	1.388490
C7	C13	1.499118
C8	C12	1.394849
C8	C14	1.501231
C9	H21	1.098998
C9	H20	1.098926
C10	C16	1.523298
C11	H22	1.083202
C11	C15	1.387530
C12	H23	1.083681
C12	C15	1.381970
C13	H26	1.090667
C13	H25	1.089013
C13	H24	1.092089
C14	H27	1.091561
C14	H28	1.091084
C14	H29	1.087186
C15	H30	1.082646
C16	H31	1.089746
C16	H32	1.089375
C17	H35	1.090181
C17	H33	1.096857
C17	H34	1.096651

Solvation input


CPCM Dielectric	-0.02905914Eh
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	-1171.72477011	Eh
Nuclear Repulsion	1378.22768579	Eh
Electronic Energy	-2549.95245590	Eh
One Electron Energy	-4339.86107707	Eh
Two Electron Energy	1789.90862116	Eh
Potential Energy	-2339.53936930	Eh
Kinetic Energy	1167.81459918	Eh
Virial Ratio	2.00334828
Dispersion correction	-0.017827936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.87903	-8.99019	-1.11116
y	-21.17826	18.44815	-2.73011
z	-4.31693	4.53229	0.21536
μ [Debye]			7.51210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72477011	Eh
Final Single Point Energy	-1171.74259805
CPCM Dielectric	-0.02905914	Eh
Nuclear Repulsion	1378.22768579	Eh
Dispersion correction	-0.017827936	Eh

Report data

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