Fenpropathrin_CONF103_octanol

Title:	Fenpropathrin_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412883
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF103_octanol
O	0.658623	1.519074	0.706802
O	0.733636	2.756071	-1.148478
O	-2.114895	-2.680807	-0.748081
N	-1.376198	1.345606	3.294933
C	3.540669	1.432605	-1.584686
C	3.855657	2.616219	-0.728714
C	2.721079	1.676935	-0.318144
C	2.925123	1.606052	-2.954713
C	4.439354	0.215177	-1.549700
C	5.072051	2.592893	0.171959
C	3.564632	4.020972	-1.203389
C	1.307497	2.065260	-0.344836
C	-0.736555	1.774040	0.797297
C	-1.540462	0.879073	-0.115616
C	-1.079434	1.525758	2.200001
C	-1.443064	-0.500509	0.024644
C	-2.349033	1.435022	-1.096396
C	-2.184988	-1.320357	-0.812939
C	-3.072163	0.601140	-1.937442
C	-2.999369	-0.774720	-1.797710
C	-2.042432	-3.311890	0.465388
C	-1.217026	-4.423949	0.549565
C	-2.802866	-2.907874	1.556602
C	-1.153461	-5.137828	1.737863
C	-2.718888	-3.624215	2.741696
C	-1.897147	-4.739145	2.839955
H	2.963983	1.017524	0.507778
H	3.720683	1.636047	-3.702567
H	2.286221	0.754599	-3.197476
H	2.331550	2.505750	-3.080880
H	3.908632	-0.654628	-1.942021
H	5.320121	0.371447	-2.176555
H	4.784762	-0.043701	-0.550587
H	4.961489	3.325255	0.974098
H	5.248203	1.626976	0.641454
H	5.969931	2.856989	-0.391295
H	2.705753	4.114706	-1.860170
H	3.395323	4.680011	-0.349395
H	4.432344	4.407642	-1.742463
H	-0.963034	2.824560	0.589320
H	-0.799380	-0.931470	0.783359
H	-2.415568	2.509898	-1.204515
H	-3.703293	1.026381	-2.706509
H	-3.569019	-1.426978	-2.447642
H	-0.634645	-4.730094	-0.310591
H	-3.458422	-2.048322	1.491103
H	-0.511655	-6.007161	1.800874
H	-3.308690	-3.307250	3.592215
H	-1.839591	-5.293682	3.767233

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.351036
O1	C13	1.421168
O2	C12	1.205146
O3	C21	1.369680
O3	C18	1.363798
N4	C15	1.148651
C5	C7	1.528252
C5	C9	1.513602
C5	C8	1.511937
C5	C6	1.494272
C6	C7	1.529081
C6	C10	1.513727
C6	C11	1.511073
C7	C12	1.466193
C7	H27	1.084423
C8	H28	1.092292
C8	H29	1.091834
C8	H30	1.085220
C9	H33	1.088371
C9	H32	1.092299
C9	H31	1.091853
C10	H34	1.091790
C10	H36	1.092332
C10	H35	1.088325
C11	H37	1.085274
C11	H39	1.092263
C11	H38	1.091927
C13	C14	1.510180
C13	C15	1.465192
C13	H40	1.094596
C14	C16	1.390110
C14	C17	1.387370
C16	H41	1.084299
C16	C18	1.387136
C17	H42	1.082347
C17	C19	1.387672
C18	C20	1.389500
C19	C20	1.384852
C19	H43	1.081951
C20	H44	1.082753
C21	C23	1.390049
C21	C22	1.387464
C22	H45	1.082941
C22	C24	1.387702
C23	C25	1.387316
C23	H46	1.082993
C24	C26	1.388029
C24	H47	1.082416
C25	C26	1.388518
C25	H48	1.082458
C26	H49	1.081974

Solvation input


CPCM Dielectric	-0.02751211Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.69681581	Eh
Nuclear Repulsion	2233.97354418	Eh
Electronic Energy	-3366.67035999	Eh
One Electron Energy	-5977.13927734	Eh
Two Electron Energy	2610.46891735	Eh
Potential Energy	-2260.36423800	Eh
Kinetic Energy	1127.66742219	Eh
Virial Ratio	2.00446000
Dispersion correction	-0.023813508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.74653	-27.67003	1.07650
y	8.55174	-8.64932	-0.09758
z	-10.75221	9.69899	-1.05322
μ [Debye]			3.83605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.69681581	Eh
Final Single Point Energy	-1132.72062932
CPCM Dielectric	-0.02751211	Eh
Nuclear Repulsion	2233.97354418	Eh
Dispersion correction	-0.023813508	Eh

Report data

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