Fenpropathrin_CONF118_water

Title:	Fenpropathrin_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419682
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_CONF118_water
O	0.168418	2.720688	0.463535
O	0.696059	2.110749	-1.617473
O	-1.516015	-1.926334	1.262862
N	-2.431326	3.974411	2.044646
C	3.090375	0.743749	-0.010603
C	3.665329	1.971422	-0.643644
C	2.360975	2.086389	0.128683
C	2.494131	-0.359436	-0.853195
C	3.689487	0.188902	1.262193
C	4.851813	2.655868	0.002103
C	3.712997	2.127704	-2.147025
C	1.044433	2.295258	-0.477317
C	-1.193484	2.775654	0.078124
C	-1.797674	1.404090	-0.131005
C	-1.872057	3.450975	1.186679
C	-1.376718	0.334097	0.648188
C	-2.773007	1.229544	-1.100715
C	-1.939738	-0.915184	0.443297
C	-3.338501	-0.025122	-1.281480
C	-2.928498	-1.104431	-0.515661
C	-1.318536	-3.182110	0.739690
C	-0.684371	-3.377243	-0.481056
C	-1.726503	-4.260363	1.510498
C	-0.471701	-4.672575	-0.930779
C	-1.495976	-5.550346	1.053002
C	-0.874814	-5.762380	-0.169834
H	2.448136	2.532846	1.113134
H	2.066880	-0.035262	-1.797380
H	3.266398	-1.096117	-1.082235
H	1.707011	-0.876172	-0.298484
H	4.013849	0.957385	1.960644
H	2.957990	-0.433319	1.781085
H	4.551835	-0.440977	1.033815
H	4.936764	3.681362	-0.362189
H	4.786879	2.704837	1.087268
H	5.778211	2.138212	-0.254950
H	3.617626	3.179115	-2.423479
H	4.684796	1.785910	-2.507966
H	2.954077	1.574685	-2.690231
H	-1.336726	3.389270	-0.817654
H	-0.614014	0.453187	1.408036
H	-3.088216	2.064333	-1.713468
H	-4.104616	-0.167399	-2.031592
H	-3.376644	-2.078118	-0.666529
H	-0.355255	-2.535473	-1.077718
H	-2.215487	-4.091512	2.461337
H	0.019062	-4.827021	-1.882695
H	-1.812678	-6.391597	1.655260
H	-0.703918	-6.768970	-0.527138

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	1.354103
O1	C13	1.416453
O2	C12	1.206385
O3	C18	1.368814
O3	C21	1.374656
N4	C15	1.150163
C5	C6	1.496160
C5	C9	1.512217
C5	C8	1.510790
C5	C7	1.534310
C6	C11	1.512234
C6	C10	1.514331
C6	C7	1.520212
C7	H27	1.084465
C7	C12	1.464290
C8	H30	1.092830
C8	H28	1.085872
C8	H29	1.091583
C9	H31	1.087939
C9	H33	1.092039
C9	H32	1.091557
C10	H36	1.091905
C10	H35	1.088208
C10	H34	1.091588
C11	H37	1.091324
C11	H39	1.084833
C11	H38	1.091556
C13	C14	1.513264
C13	C15	1.464723
C13	H40	1.095199
C14	C16	1.388967
C14	C17	1.386390
C16	C18	1.385523
C16	H41	1.083175
C17	H42	1.082449
C17	C19	1.388037
C18	C20	1.390346
C19	H43	1.081593
C19	C20	1.385456
C20	H44	1.082434
C21	C23	1.386799
C21	C22	1.389411
C22	H45	1.083005
C22	C24	1.387575
C23	C25	1.387985
C23	H46	1.082456
C24	C26	1.388961
C24	H47	1.082056
C25	H48	1.081997
C25	C26	1.387850
C26	H49	1.081709

Solvation input


CPCM Dielectric	-0.03402064Eh
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	-1132.68354781	Eh
Nuclear Repulsion	2271.94870171	Eh
Electronic Energy	-3404.63224952	Eh
One Electron Energy	-6052.82815620	Eh
Two Electron Energy	2648.19590668	Eh
Potential Energy	-2260.33897815	Eh
Kinetic Energy	1127.65543033	Eh
Virial Ratio	2.00445891
Dispersion correction	-0.025547207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.33187	-27.01569	1.31618
y	-4.97559	3.50479	-1.47080
z	-7.29634	6.14178	-1.15456
μ [Debye]			5.81211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68354781	Eh
Final Single Point Energy	-1132.70909502
CPCM Dielectric	-0.03402064	Eh
Nuclear Repulsion	2271.94870171	Eh
Dispersion correction	-0.025547207	Eh

Report data

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