dimethachlor_CONF122_octanol

Title:	dimethachlor_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368326
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_CONF122_octanol
Cl	-0.438877	3.385659	1.513143
O	3.171276	-0.691909	-0.045286
O	1.474579	2.067776	-0.196080
N	0.385160	0.125935	-0.596286
C	-0.715659	-0.740090	-0.328357
C	1.368255	-0.331552	-1.572848
C	-1.777531	-0.767418	-1.245536
C	-0.705816	-1.566060	0.799812
C	2.379756	-1.312330	-1.024159
C	0.524042	1.335588	-0.004459
C	-2.819067	-1.660307	-1.028505
C	-1.771758	-2.446967	0.980893
C	-1.808671	0.150134	-2.430748
C	0.370503	-1.517509	1.843724
C	-2.813189	-2.502670	0.073714
C	-0.624488	1.723082	0.919075
C	4.094618	-1.575361	0.538558
H	1.873820	0.534299	-1.999045
H	0.839663	-0.824769	-2.390259
H	2.994908	-1.663563	-1.865293
H	1.871090	-2.198603	-0.618342
H	-3.645937	-1.692180	-1.727637
H	-1.776259	-3.096523	1.848286
H	-1.143785	-0.190997	-3.227613
H	-2.812374	0.199349	-2.851194
H	-1.504904	1.165932	-2.175339
H	-0.008135	-1.054436	2.758281
H	0.693388	-2.523814	2.113081
H	1.248846	-0.955954	1.537641
H	-3.629269	-3.197002	0.228484
H	-1.582884	1.654768	0.405117
H	-0.665473	1.066217	1.787228
H	3.603859	-2.428425	1.023417
H	4.654337	-1.026866	1.296283
H	4.807548	-1.971492	-0.195286

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	1.775255
O2	C17	1.404963
O2	C9	1.403431
O3	C10	1.215047
N4	C6	1.459261
N4	C10	1.353812
N4	C5	1.426039
C5	C7	1.403402
C5	C8	1.398245
C6	H18	1.089467
C6	H19	1.091253
C6	C9	1.511992
C7	C11	1.388939
C7	C13	1.499199
C8	C12	1.394640
C8	C14	1.500191
C9	H20	1.099674
C9	H21	1.099504
C10	C16	1.523873
C11	C15	1.387262
C11	H22	1.083289
C12	H23	1.083658
C12	C15	1.382264
C13	H26	1.090575
C13	H25	1.089319
C13	H24	1.092446
C14	H27	1.092803
C14	H28	1.090623
C14	H29	1.086516
C15	H30	1.082607
C16	H31	1.089652
C16	H32	1.089422
C17	H34	1.090082
C17	H33	1.097110
C17	H35	1.097140

Solvation input


CPCM Dielectric	-0.03268269Eh
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	-1171.72601754	Eh
Nuclear Repulsion	1403.14739612	Eh
Electronic Energy	-2574.87341366	Eh
One Electron Energy	-4390.35725064	Eh
Two Electron Energy	1815.48383699	Eh
Potential Energy	-2339.54844226	Eh
Kinetic Energy	1167.82242471	Eh
Virial Ratio	2.00334263
Dispersion correction	-0.018720925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.99804	-6.19472	-1.19668
y	-21.04123	17.95920	-3.08202
z	-6.30087	5.69193	-0.60894
μ [Debye]			8.54503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72601754	Eh
Final Single Point Energy	-1171.74473847
CPCM Dielectric	-0.03268269	Eh
Nuclear Repulsion	1403.14739612	Eh
Dispersion correction	-0.018720925	Eh

Report data

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