propisochlor_CONF82_octanol

Title:	propisochlor_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366170
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_CONF82_octanol
Cl	1.443549	3.076216	1.961059
O	-2.241207	-0.547103	-0.982356
O	-0.758192	2.381061	0.231352
N	-0.068566	0.356836	-0.519494
C	0.950444	-0.644920	-0.541341
C	0.928813	-1.707481	0.363745
C	1.961185	-0.521859	-1.507977
C	-1.175211	0.213296	-1.456453
C	-0.132934	-1.877854	1.416945
C	1.950164	-2.655567	0.284484
C	-3.148333	0.068431	-0.065540
C	2.953011	-1.491427	-1.558509
C	0.058049	1.482769	0.233379
C	2.948393	-2.553771	-0.665473
C	1.999246	0.651001	-2.442436
C	-0.975706	-3.130881	1.196456
C	-3.943768	1.192931	-0.708915
C	-4.066148	-1.032584	0.428977
C	1.306325	1.526627	1.104989
H	-0.796509	-0.324179	-2.325519
H	-1.478983	1.208009	-1.787430
H	0.352422	-1.944523	2.394395
H	-0.781027	-1.003127	1.459737
H	1.960481	-3.482018	0.985420
H	-2.594636	0.466487	0.793202
H	3.740822	-1.410104	-2.297574
H	3.731592	-3.299974	-0.709222
H	2.849755	0.574350	-3.119357
H	1.099953	0.727561	-3.056779
H	2.097037	1.596073	-1.901856
H	-1.738934	-3.219412	1.970683
H	-0.367675	-4.035698	1.233469
H	-1.478752	-3.107381	0.229789
H	-4.651727	1.599699	0.014515
H	-3.320409	2.023883	-1.039213
H	-4.513430	0.830007	-1.566963
H	-4.643125	-1.467409	-0.390044
H	-4.772146	-0.631608	1.156727
H	-3.509510	-1.832553	0.917808
H	2.211616	1.389740	0.515513
H	1.273889	0.733736	1.852469

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	1.775644
O2	C8	1.392595
O2	C11	1.429095
O3	C13	1.213747
N4	C13	1.360358
N4	C5	1.429116
N4	C8	1.457106
C5	C6	1.395953
C5	C7	1.403968
C6	C9	1.505179
C6	C10	1.395818
C7	C12	1.387924
C7	C15	1.500088
C8	H20	1.089757
C8	H21	1.091456
C9	H22	1.093354
C9	H23	1.089497
C9	C16	1.526092
C10	H24	1.083715
C10	C14	1.381753
C11	C17	1.520246
C11	H25	1.096570
C11	C18	1.516300
C12	H26	1.083271
C12	C14	1.387843
C13	C19	1.523096
C14	H27	1.082651
C15	H30	1.093138
C15	H29	1.091791
C15	H28	1.089708
C16	H31	1.090771
C16	H32	1.090764
C16	H33	1.089978
C17	H34	1.090879
C17	H35	1.090025
C17	H36	1.092005
C18	H38	1.090337
C18	H39	1.090299
C18	H37	1.092140
C19	H41	1.090163
C19	H40	1.088931

Solvation input


CPCM Dielectric	-0.02649274Eh
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	-1250.37212536	Eh
Nuclear Repulsion	1688.50242720	Eh
Electronic Energy	-2938.87455256	Eh
One Electron Energy	-5064.39519810	Eh
Two Electron Energy	2125.52064554	Eh
Potential Energy	-2496.39865480	Eh
Kinetic Energy	1246.02652944	Eh
Virial Ratio	2.00348756
Dispersion correction	-0.023661065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.78339	17.65160	0.86821
y	-17.99483	16.25697	-1.73786
z	-6.92345	6.41497	-0.50848
μ [Debye]			5.10421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37212536	Eh
Final Single Point Energy	-1250.39578643
CPCM Dielectric	-0.02649274	Eh
Nuclear Repulsion	1688.5024272	Eh
Dispersion correction	-0.023661065	Eh

Report data

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