Fenpropathrin_CONF732_water

Title:	Fenpropathrin_CONF732_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419515
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_CONF732_water
O	0.580058	1.897874	0.491668
O	0.266710	3.296367	-1.213120
O	-1.982303	-2.402249	-1.171485
N	-1.037075	1.064189	3.227336
C	3.566904	1.968205	0.047532
C	3.162355	1.165940	-1.150684
C	2.448308	2.486612	-0.845361
C	3.328948	1.450390	1.449125
C	4.838317	2.791165	0.001761
C	4.020645	1.162367	-2.396458
C	2.439716	-0.151915	-0.988879
C	1.013814	2.605451	-0.558409
C	-0.812878	1.953942	0.779343
C	-1.636715	1.101035	-0.155477
C	-0.926271	1.461125	2.153557
C	-1.402448	-0.267909	-0.211798
C	-2.612604	1.685031	-0.950120
C	-2.175254	-1.052495	-1.054789
C	-3.364951	0.888459	-1.801678
C	-3.156845	-0.480082	-1.853572
C	-1.680624	-3.142015	-0.051744
C	-0.719088	-4.132832	-0.184135
C	-2.346817	-2.951864	1.152895
C	-0.422144	-4.942487	0.903665
C	-2.030856	-3.760937	2.234432
C	-1.069926	-4.757076	2.116971
H	2.747108	3.293091	-1.506597
H	2.507632	0.748796	1.551069
H	4.231690	0.939401	1.790020
H	3.147967	2.276810	2.138296
H	4.812056	3.559557	0.776675
H	5.709948	2.162237	0.192736
H	4.993616	3.298292	-0.948443
H	3.419684	0.889302	-3.265733
H	4.478064	2.126186	-2.609691
H	4.820572	0.424674	-2.306411
H	1.830576	-0.234059	-0.093930
H	1.790826	-0.337100	-1.846863
H	3.171175	-0.961933	-0.955675
H	-1.176471	2.986060	0.772366
H	-0.631409	-0.718380	0.402997
H	-2.788012	2.751738	-0.902733
H	-4.127691	1.335079	-2.425052
H	-3.751259	-1.104379	-2.508233
H	-0.212042	-4.272167	-1.130484
H	-3.105287	-2.185609	1.253322
H	0.326234	-5.717109	0.799282
H	-2.546803	-3.612216	3.173911
H	-0.831059	-5.385953	2.964025

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	1.338459
O1	C13	1.423436
O2	C12	1.210031
O3	C21	1.375530
O3	C18	1.368460
N4	C15	1.150147
C5	C9	1.515206
C5	C7	1.522255
C5	C8	1.513016
C5	C6	1.497668
C6	C11	1.511665
C6	C10	1.512821
C6	C7	1.532077
C7	C12	1.467732
C7	H27	1.084861
C8	H28	1.084982
C8	H29	1.091908
C8	H30	1.091183
C9	H31	1.091608
C9	H32	1.091679
C9	H33	1.088202
C10	H34	1.091493
C10	H36	1.091871
C10	H35	1.087956
C11	H39	1.091908
C11	H38	1.091553
C11	H37	1.085695
C13	C15	1.464306
C13	H40	1.094311
C13	C14	1.509982
C14	C16	1.389986
C14	C17	1.387396
C16	H41	1.084158
C16	C18	1.386881
C17	H42	1.082071
C17	C19	1.387697
C18	C20	1.388968
C19	C20	1.385246
C19	H43	1.081590
C20	H44	1.082430
C21	C23	1.389649
C21	C22	1.387010
C22	H45	1.082629
C22	C24	1.388174
C23	C25	1.387138
C23	H46	1.082825
C24	C26	1.387844
C24	H47	1.082130
C25	C26	1.389056
C25	H48	1.082100
C26	H49	1.081686

Solvation input


CPCM Dielectric	-0.03454554Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68103016	Eh
Nuclear Repulsion	2292.69447358	Eh
Electronic Energy	-3425.37550373	Eh
One Electron Energy	-6094.32056229	Eh
Two Electron Energy	2668.94505856	Eh
Potential Energy	-2260.33522243	Eh
Kinetic Energy	1127.65419227	Eh
Virial Ratio	2.00445778
Dispersion correction	-0.026157045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.89555	-25.96569	0.92986
y	1.99860	-2.25713	-0.25853
z	-4.02300	3.28747	-0.73553
μ [Debye]			3.08437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68103016	Eh
Final Single Point Energy	-1132.7071872
CPCM Dielectric	-0.03454554	Eh
Nuclear Repulsion	2292.69447358	Eh
Dispersion correction	-0.026157045	Eh

Report data

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