propisochlor_CONF81_octanol

Title:	propisochlor_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366171
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_CONF81_octanol
Cl	1.546545	3.059367	2.000796
O	-2.219826	-0.514478	-0.876031
O	-0.713173	2.398154	0.337180
N	-0.048958	0.390755	-0.479468
C	0.955436	-0.623789	-0.536309
C	0.946415	-1.691158	0.364196
C	1.936403	-0.512543	-1.534261
C	-1.183275	0.263192	-1.384910
C	-0.089293	-1.859350	1.443322
C	1.951607	-2.652632	0.249895
C	-3.281599	0.177266	-0.212111
C	2.913594	-1.494976	-1.618421
C	0.100700	1.498591	0.294980
C	2.922612	-2.560149	-0.729080
C	1.948795	0.650702	-2.480809
C	-0.980918	-3.075431	1.207115
C	-4.252824	0.757374	-1.226906
C	-3.956923	-0.817720	0.709096
C	1.377810	1.524252	1.124161
H	-0.822706	-0.242180	-2.281393
H	-1.512094	1.263594	-1.673808
H	0.421776	-1.975898	2.402595
H	-0.706552	-0.966180	1.534350
H	1.969252	-3.483516	0.945543
H	-2.872966	0.991809	0.394333
H	3.680126	-1.419918	-2.380045
H	3.694814	-3.315806	-0.798592
H	2.850630	0.639886	-3.091362
H	1.096917	0.635094	-3.163761
H	1.918239	1.608534	-1.958302
H	-1.519743	-2.996330	0.263332
H	-1.717125	-3.173521	2.005902
H	-0.400598	-3.998699	1.182224
H	-4.711297	-0.030901	-1.827598
H	-5.050512	1.302450	-0.720253
H	-3.764430	1.460595	-1.904169
H	-4.796556	-0.345539	1.220093
H	-3.270916	-1.185339	1.473477
H	-4.344098	-1.674973	0.154372
H	2.261206	1.396222	0.500110
H	1.370694	0.718962	1.858777

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	1.775821
O2	C11	1.430616
O2	C8	1.392180
O3	C13	1.213830
N4	C13	1.359951
N4	C5	1.428754
N4	C8	1.456974
C5	C6	1.396520
C5	C7	1.403774
C6	C9	1.505155
C6	C10	1.395675
C7	C12	1.388222
C7	C15	1.499749
C8	H20	1.090455
C8	H21	1.091965
C9	H22	1.093151
C9	C16	1.526316
C9	H23	1.089517
C10	H24	1.083792
C10	C14	1.381954
C11	C17	1.519741
C11	H25	1.094639
C11	C18	1.514821
C12	C14	1.387661
C12	H26	1.083179
C13	C19	1.522895
C14	H27	1.082657
C15	H28	1.089127
C15	H30	1.091508
C15	H29	1.091954
C16	H32	1.090726
C16	H31	1.089640
C16	H33	1.090786
C17	H35	1.090922
C17	H36	1.091666
C17	H34	1.091973
C18	H39	1.092019
C18	H37	1.090439
C18	H38	1.090884
C19	H41	1.090047
C19	H40	1.089137

Solvation input


CPCM Dielectric	-0.02606030Eh
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	-1250.37191553	Eh
Nuclear Repulsion	1681.63590768	Eh
Electronic Energy	-2932.00782321	Eh
One Electron Energy	-5050.75652015	Eh
Two Electron Energy	2118.74869694	Eh
Potential Energy	-2496.40743164	Eh
Kinetic Energy	1246.03551611	Eh
Virial Ratio	2.00348016
Dispersion correction	-0.023257626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.79046	18.50095	0.71049
y	-18.22957	16.54839	-1.68117
z	-8.03954	7.29297	-0.74657
μ [Debye]			5.01225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37191553	Eh
Final Single Point Energy	-1250.39517316
CPCM Dielectric	-0.0260603	Eh
Nuclear Repulsion	1681.63590768	Eh
Dispersion correction	-0.023257626	Eh

Report data

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