propisochlor_CONF215_octanol

Title:	propisochlor_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366193
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_CONF215_octanol
Cl	0.936383	3.957658	-1.010607
O	-2.337765	0.550581	-0.174793
O	1.840440	1.390575	-0.079542
N	0.003042	0.132580	-0.442114
C	0.605510	-0.982769	0.217966
C	1.071677	-2.051640	-0.554646
C	0.706797	-0.990420	1.613891
C	-1.344856	-0.009936	-0.975330
C	1.097053	-2.013972	-2.059798
C	1.603430	-3.159289	0.099387
C	-2.909153	-0.302120	0.823351
C	1.253732	-2.113877	2.227872
C	0.710244	1.292592	-0.510520
C	1.691163	-3.194842	1.480796
C	0.285954	0.172489	2.462247
C	2.403525	-1.422878	-2.585295
C	-3.513211	0.598122	1.881069
C	-3.946617	-1.225536	0.208101
C	-0.004115	2.461881	-1.170596
H	-1.511430	-1.076294	-1.143732
H	-1.403840	0.480890	-1.947425
H	0.986847	-3.031724	-2.440060
H	0.259516	-1.448325	-2.467861
H	1.959776	-3.998413	-0.486704
H	-2.122526	-0.910158	1.285939
H	1.332487	-2.138590	3.308289
H	2.104691	-4.064108	1.976320
H	-0.100410	-0.168667	3.422514
H	1.138418	0.822240	2.671924
H	-0.478613	0.790194	1.996464
H	2.412715	-1.414935	-3.676202
H	3.262594	-2.006082	-2.250479
H	2.548647	-0.397364	-2.244458
H	-4.308202	1.220537	1.464875
H	-3.945766	-0.001801	2.682094
H	-2.764148	1.254536	2.326109
H	-4.372410	-1.875653	0.973611
H	-3.518625	-1.872180	-0.560198
H	-4.761634	-0.654981	-0.241577
H	-0.982395	2.633104	-0.725410
H	-0.145292	2.268080	-2.234750

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	1.774114
O2	C11	1.431738
O2	C8	1.393164
O3	C13	1.213543
N4	C8	1.456523
N4	C13	1.360309
N4	C5	1.429222
C5	C7	1.399616
C5	C6	1.398830
C6	C10	1.391908
C6	C9	1.505837
C7	C15	1.499725
C7	C12	1.392216
C8	H20	1.092349
C8	H21	1.090577
C9	H23	1.089927
C9	C16	1.527222
C9	H22	1.092046
C10	C14	1.384649
C10	H24	1.083796
C11	H25	1.096576
C11	C18	1.519066
C11	C17	1.514625
C12	C14	1.384902
C12	H26	1.083565
C13	C19	1.520936
C14	H27	1.082669
C15	H29	1.092170
C15	H30	1.087693
C15	H28	1.089852
C16	H31	1.090975
C16	H33	1.090371
C16	H32	1.090976
C17	H36	1.090887
C17	H34	1.092075
C17	H35	1.090253
C18	H38	1.091608
C18	H39	1.091786
C18	H37	1.090852
C19	H41	1.090832
C19	H40	1.088366

Solvation input


CPCM Dielectric	-0.03056759Eh
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	-1250.37044147	Eh
Nuclear Repulsion	1683.03628017	Eh
Electronic Energy	-2933.40672164	Eh
One Electron Energy	-5053.70890340	Eh
Two Electron Energy	2120.30218176	Eh
Potential Energy	-2496.40898883	Eh
Kinetic Energy	1246.03854736	Eh
Virial Ratio	2.00347653
Dispersion correction	-0.022883474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.27944	13.11288	-2.16656
y	-20.04886	18.03895	-2.00991
z	3.37457	-3.80441	-0.42984
μ [Debye]			7.59079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37044147	Eh
Final Single Point Energy	-1250.39332494
CPCM Dielectric	-0.03056759	Eh
Nuclear Repulsion	1683.03628017	Eh
Dispersion correction	-0.022883474	Eh

Report data

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