dimethachlor_CONF51_octanol

Title:	dimethachlor_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368317
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_CONF51_octanol
Cl	0.308689	3.587743	-0.068353
O	2.696076	-0.238907	1.089825
O	-0.116890	0.870786	-2.108643
N	-0.026146	0.271407	0.061303
C	-0.949816	-0.791422	-0.171489
C	0.435246	0.446082	1.434355
C	-2.276154	-0.624553	0.243321
C	-0.518812	-1.970685	-0.788231
C	1.538874	-0.505880	1.838688
C	0.324281	1.050819	-0.985425
C	-3.163213	-1.682062	0.066727
C	-1.438121	-3.004687	-0.944881
C	-2.759588	0.650160	0.869459
C	0.871895	-2.140503	-1.321127
C	-2.747322	-2.867580	-0.515785
C	1.260892	2.214724	-0.729604
C	3.753723	-1.114484	1.392833
H	-0.408339	0.275962	2.104434
H	0.743102	1.476540	1.604752
H	1.211751	-1.546651	1.702919
H	1.723535	-0.369360	2.913812
H	-4.193023	-1.567876	0.383140
H	-1.118525	-3.927798	-1.413163
H	-2.233360	1.527502	0.496438
H	-3.821888	0.792048	0.673412
H	-2.637631	0.636175	1.954947
H	0.921750	-1.829332	-2.366346
H	1.613495	-1.557818	-0.780018
H	1.173182	-3.186963	-1.285316
H	-3.447304	-3.683286	-0.643712
H	2.068477	1.996286	-0.037392
H	1.683443	2.538700	-1.676906
H	4.597273	-0.857578	0.752385
H	3.487408	-2.162601	1.210440
H	4.074259	-1.025260	2.437992

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	1.796977
O2	C9	1.403990
O2	C17	1.406082
O3	C10	1.220108
N4	C10	1.351267
N4	C5	1.427222
N4	C6	1.458995
C5	C7	1.399673
C5	C8	1.398855
C6	C9	1.512518
C6	H19	1.088877
C6	H18	1.090680
C7	C13	1.500217
C7	C11	1.391540
C8	C12	1.392418
C8	C14	1.498960
C9	H21	1.099377
C9	H20	1.099385
C10	C16	1.515704
C11	C15	1.384824
C11	H22	1.083358
C12	C15	1.384532
C12	H23	1.083311
C13	H25	1.089517
C13	H26	1.092407
C13	H24	1.088940
C14	H29	1.089557
C14	H27	1.091694
C14	H28	1.087332
C15	H30	1.082458
C16	H31	1.085848
C16	H32	1.086688
C17	H33	1.089840
C17	H34	1.096695
C17	H35	1.096842

Solvation input


CPCM Dielectric	-0.02679361Eh
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	-1171.72475468	Eh
Nuclear Repulsion	1411.62014823	Eh
Electronic Energy	-2583.34490291	Eh
One Electron Energy	-4407.63991258	Eh
Two Electron Energy	1824.29500967	Eh
Potential Energy	-2339.54941078	Eh
Kinetic Energy	1167.82465610	Eh
Virial Ratio	2.00333963
Dispersion correction	-0.018934038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38040	-4.38894	0.99145
y	-16.76944	15.54990	-1.21953
z	7.92287	-5.64328	2.27959
μ [Debye]			7.03796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72475468	Eh
Final Single Point Energy	-1171.74368872
CPCM Dielectric	-0.02679361	Eh
Nuclear Repulsion	1411.62014823	Eh
Dispersion correction	-0.018934038	Eh

Report data

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