propisochlor_CONF199_octanol

Title:	propisochlor_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366197
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF199_octanol
Cl	0.184620	3.163756	-1.375121
O	-2.167474	0.077981	0.474692
O	1.677707	1.483914	1.192474
N	0.126004	0.198510	0.178331
C	0.918277	-0.973281	0.392734
C	1.739239	-1.409004	-0.654449
C	0.859447	-1.635893	1.619005
C	-1.144429	0.058714	-0.484217
C	1.799123	-0.623763	-1.942339
C	2.488997	-2.563898	-0.456980
C	-3.480640	-0.069275	-0.057427
C	1.623690	-2.790282	1.773896
C	0.616340	1.389257	0.605660
C	2.426942	-3.251690	0.745919
C	0.036675	-1.121511	2.761762
C	2.812699	-1.112230	-2.964007
C	-4.377501	-0.477202	1.094682
C	-3.968959	1.210806	-0.718940
C	-0.193567	2.634536	0.297703
H	-1.137900	-0.892276	-1.026820
H	-1.271999	0.850034	-1.227981
H	0.808517	-0.616271	-2.407483
H	2.016862	0.422164	-1.709530
H	3.134645	-2.934681	-1.241896
H	-3.476781	-0.875739	-0.804470
H	1.587713	-3.326982	2.714210
H	3.014977	-4.150613	0.881847
H	-0.026858	-1.864767	3.555555
H	0.483564	-0.223970	3.195064
H	-0.977261	-0.864186	2.462790
H	2.600034	-2.125088	-3.308170
H	3.829582	-1.097194	-2.569038
H	2.794637	-0.462582	-3.839336
H	-4.401101	0.294008	1.867659
H	-5.398521	-0.626942	0.743207
H	-4.042763	-1.409691	1.551294
H	-4.975776	1.064722	-1.112741
H	-3.342582	1.520453	-1.557002
H	-4.008737	2.032066	-0.000172
H	0.116209	3.429584	0.970841
H	-1.268879	2.501264	0.380899

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	C19	1.794837
O2	C8	1.402319
O2	C11	1.424514
O3	C13	1.216475
N4	C5	1.430650
N4	C13	1.356804
N4	C8	1.439622
C5	C6	1.400152
C5	C7	1.395083
C6	C10	1.391011
C6	C9	1.509586
C7	C12	1.393080
C7	C15	1.499145
C8	H20	1.094917
C8	H21	1.093456
C9	H23	1.093423
C9	H22	1.094402
C9	C16	1.519783
C10	C14	1.387038
C10	H24	1.081866
C11	C17	1.515955
C11	H25	1.099305
C11	C18	1.521401
C12	C14	1.383780
C12	H26	1.083297
C13	C19	1.517072
C14	H27	1.082739
C15	H28	1.089299
C15	H30	1.087964
C15	H29	1.092264
C16	H32	1.090998
C16	H31	1.090668
C16	H33	1.090215
C17	H36	1.090908
C17	H35	1.090155
C17	H34	1.092161
C18	H39	1.092098
C18	H38	1.091136
C18	H37	1.090917
C19	H40	1.086820
C19	H41	1.086729

Solvation input


CPCM Dielectric	-0.02628472Eh
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	-1250.37017402	Eh
Nuclear Repulsion	1674.84630999	Eh
Electronic Energy	-2925.21648401	Eh
One Electron Energy	-5037.55721481	Eh
Two Electron Energy	2112.34073080	Eh
Potential Energy	-2496.41034354	Eh
Kinetic Energy	1246.04016953	Eh
Virial Ratio	2.00347501
Dispersion correction	-0.021996265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.17407	11.99065	-2.18341
y	-13.10724	12.27638	-0.83086
z	-0.59930	-0.30529	-0.90459
μ [Debye]			6.36766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37017402	Eh
Final Single Point Energy	-1250.39217028
CPCM Dielectric	-0.02628472	Eh
Nuclear Repulsion	1674.84630999	Eh
Dispersion correction	-0.021996265	Eh

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