diclocymet_CONF30_octanol

Title:	diclocymet_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400083
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF30_octanol
Cl	1.183419	2.249353	-0.810192
Cl	4.243407	-0.448686	2.642842
O	-1.141530	-1.934451	-0.181506
N	-0.938185	-0.149303	-1.544733
N	-4.353647	0.427947	-2.300173
C	-3.029938	0.560744	0.940637
C	-3.001989	-0.452360	-0.252100
C	-4.477390	0.665428	1.420101
C	-2.161748	0.024942	2.077748
C	-2.530315	1.940932	0.525981
C	-1.598891	-0.913918	-0.667231
C	0.407261	-0.451324	-2.027280
C	1.397129	-0.460906	-0.877932
C	-3.759229	0.045384	-1.392401
C	0.441356	-1.691512	-2.909806
C	1.782770	0.720896	-0.248315
C	1.950006	-1.638600	-0.386298
C	2.655425	0.744189	0.828328
C	2.828475	-1.653528	0.683766
C	3.165812	-0.456001	1.290250
H	-3.512376	-1.360721	0.081940
H	-4.867253	-0.305184	1.733048
H	-4.540631	1.339712	2.275748
H	-5.140433	1.060086	0.647297
H	-2.449206	-0.985766	2.372466
H	-1.100495	0.016244	1.824106
H	-2.275638	0.667423	2.952294
H	-2.591135	2.623505	1.375267
H	-3.128160	2.374684	-0.278412
H	-1.489156	1.925115	0.203959
H	0.662893	0.390221	-2.672371
H	-1.368926	0.692418	-1.895751
H	0.149106	-2.602773	-2.392097
H	1.442181	-1.835449	-3.317949
H	-0.239415	-1.551945	-3.749316
H	1.692579	-2.582572	-0.845640
H	2.930598	1.680972	1.293081
H	3.232708	-2.590565	1.041084

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	1.735255
Cl2	C20	1.729384
O3	C11	1.219260
N4	C12	1.460922
N4	C11	1.338349
N4	H32	1.008586
N5	C14	1.150538
C6	C8	1.528385
C6	C10	1.525281
C6	C9	1.527697
C6	C7	1.565178
C7	C11	1.534293
C7	C14	1.456519
C7	H21	1.094165
C8	H24	1.092065
C8	H23	1.091233
C8	H22	1.091795
C9	H26	1.091177
C9	H25	1.091339
C9	H27	1.091139
C10	H30	1.089936
C10	H29	1.092066
C10	H28	1.091280
C12	H31	1.090728
C12	C13	1.516882
C12	C15	1.522525
C13	C17	1.390806
C13	C16	1.393482
C15	H34	1.090389
C15	H35	1.089819
C15	H33	1.088039
C16	C18	1.386084
C17	C19	1.384546
C17	H36	1.080901
C18	C20	1.383591
C18	H37	1.081332
C19	C20	1.384085
C19	H38	1.081258

Solvation input


CPCM Dielectric	-0.02752708Eh
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	-1687.69415619	Eh
Nuclear Repulsion	1858.85180061	Eh
Electronic Energy	-3546.54595680	Eh
One Electron Energy	-6006.74515853	Eh
Two Electron Energy	2460.19920173	Eh
Potential Energy	-3370.55963045	Eh
Kinetic Energy	1682.86547426	Eh
Virial Ratio	2.00286932
Dispersion correction	-0.023035771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.79837	29.30002	0.50164
y	-3.40211	3.78891	0.38680
z	-1.73518	1.86244	0.12726
μ [Debye]			1.64227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69415619	Eh
Final Single Point Energy	-1687.71719196
CPCM Dielectric	-0.02752708	Eh
Nuclear Repulsion	1858.85180061	Eh
Dispersion correction	-0.023035771	Eh

Report data

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