dimethachlor_CONF49_octanol

Title:	dimethachlor_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368318
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_CONF49_octanol
Cl	-2.000810	2.807671	0.108533
O	2.593477	-1.668653	-0.208065
O	1.294614	2.838031	0.245953
N	0.731181	0.679761	-0.089320
C	-0.222700	-0.372137	0.040463
C	1.922158	0.507327	-0.929745
C	-1.114947	-0.613907	-1.007692
C	-0.229974	-1.146651	1.206815
C	2.211298	-0.918579	-1.331762
C	0.518171	1.912426	0.420894
C	-2.029672	-1.655232	-0.869486
C	-1.161840	-2.174763	1.307432
C	-1.086995	0.194166	-2.270531
C	0.702303	-0.860563	2.345400
C	-2.053419	-2.430243	0.277171
C	-0.754324	2.144529	1.215266
C	2.680537	-3.044813	-0.474965
H	2.788171	0.902534	-0.396096
H	1.816360	1.097805	-1.843478
H	3.022090	-0.884208	-2.072938
H	1.352209	-1.377362	-1.837639
H	-2.730433	-1.854356	-1.671227
H	-1.185778	-2.782430	2.203760
H	-2.039369	0.120939	-2.795078
H	-0.888265	1.249804	-2.091631
H	-0.315975	-0.168609	-2.955413
H	0.703478	-1.686385	3.056807
H	1.726996	-0.704257	2.012060
H	0.403736	0.034472	2.898233
H	-2.771349	-3.235249	0.371176
H	-1.177656	1.261601	1.682221
H	-0.560493	2.895126	1.978014
H	3.428546	-3.271726	-1.244599
H	1.720660	-3.462699	-0.802357
H	2.975822	-3.547671	0.446000

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	1.793974
O2	C17	1.404504
O2	C9	1.404054
O3	C10	1.220743
N4	C6	1.467813
N4	C10	1.350983
N4	C5	1.425911
C5	C7	1.397564
C5	C8	1.400108
C6	H18	1.091306
C6	H19	1.093053
C6	C9	1.509446
C7	C11	1.392904
C7	C13	1.499508
C8	C12	1.391227
C8	C14	1.499121
C9	H20	1.099048
C9	H21	1.097464
C10	C16	1.517940
C11	H22	1.083284
C11	C15	1.384207
C12	H23	1.083160
C12	C15	1.386225
C13	H25	1.088977
C13	H24	1.089738
C13	H26	1.093225
C14	H29	1.093551
C14	H28	1.088826
C14	H27	1.089992
C15	H30	1.082726
C16	H32	1.087543
C16	H31	1.084813
C17	H35	1.090062
C17	H33	1.096970
C17	H34	1.096895

Solvation input


CPCM Dielectric	-0.02580107Eh
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	-1171.72273956	Eh
Nuclear Repulsion	1438.21920272	Eh
Electronic Energy	-2609.94194227	Eh
One Electron Energy	-4460.46750630	Eh
Two Electron Energy	1850.52556403	Eh
Potential Energy	-2339.54143750	Eh
Kinetic Energy	1167.81869795	Eh
Virial Ratio	2.00334302
Dispersion correction	-0.020569353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.35790	-10.63128	-0.27338
y	-18.85546	16.35179	-2.50367
z	-2.97379	2.71841	-0.25539
μ [Debye]			6.43447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72273956	Eh
Final Single Point Energy	-1171.74330891
CPCM Dielectric	-0.02580107	Eh
Nuclear Repulsion	1438.21920272	Eh
Dispersion correction	-0.020569353	Eh

Report data

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