Fenpropathrin_CONF825_water

Title:	Fenpropathrin_CONF825_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459675
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF825_water
O	0.387106	1.692050	-0.655438
O	-0.076731	2.185679	1.459797
O	-2.517035	-2.384327	0.245702
N	-1.336585	4.615959	-0.487634
C	2.801797	0.099070	0.328010
C	3.335829	1.491782	0.229455
C	2.034800	1.240865	0.997195
C	2.265027	-0.626040	-0.884998
C	3.433937	-0.884796	1.290619
C	4.510481	1.914859	1.085355
C	3.340200	2.238994	-1.084070
C	0.704948	1.745748	0.647519
C	-0.916523	2.090397	-1.029911
C	-2.007513	1.171838	-0.513619
C	-1.148211	3.498451	-0.684013
C	-1.717967	-0.181150	-0.364511
C	-3.286365	1.646878	-0.272283
C	-2.716815	-1.051046	0.047186
C	-4.277112	0.759156	0.129257
C	-4.004142	-0.585107	0.294002
C	-1.293681	-2.949444	-0.050430
C	-0.985000	-3.284182	-1.360325
C	-0.419471	-3.229262	0.987288
C	0.217009	-3.924250	-1.627716
C	0.776903	-3.876982	0.707831
C	1.097728	-4.225010	-0.596934
H	2.157433	1.274575	2.074068
H	1.447321	-1.290402	-0.601117
H	1.910769	0.011059	-1.688470
H	3.057422	-1.253395	-1.298561
H	4.322170	-1.337155	0.844523
H	3.726426	-0.439674	2.238926
H	2.733023	-1.691309	1.513569
H	4.485880	1.501840	2.091107
H	5.448848	1.607667	0.619349
H	4.532892	3.001612	1.181188
H	2.587477	1.923279	-1.799004
H	3.206217	3.308612	-0.913637
H	4.312422	2.107559	-1.563460
H	-0.907267	2.045477	-2.122517
H	-0.721924	-0.552004	-0.564197
H	-3.528215	2.694812	-0.389895
H	-5.276432	1.124751	0.321474
H	-4.777131	-1.271396	0.614659
H	-1.679282	-3.058921	-2.159942
H	-0.676433	-2.958930	2.003490
H	0.460525	-4.194143	-2.646768
H	1.459093	-4.107248	1.515344
H	2.030475	-4.729666	-0.810501

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	1.342238
O1	C13	1.413633
O2	C12	1.210106
O3	C18	1.362703
O3	C21	1.379727
N4	C15	1.150162
C5	C6	1.494841
C5	C7	1.529637
C5	C8	1.511719
C5	C9	1.514665
C6	C11	1.511189
C6	C7	1.531359
C6	C10	1.513726
C7	C12	1.464816
C7	H27	1.084357
C8	H30	1.092016
C8	H28	1.091150
C8	H29	1.084878
C9	H32	1.087644
C9	H31	1.092057
C9	H33	1.091536
C10	H35	1.091816
C10	H34	1.087533
C10	H36	1.091200
C11	H39	1.091927
C11	H38	1.091367
C11	H37	1.085080
C13	H40	1.093568
C13	C15	1.468312
C13	C14	1.516762
C14	C16	1.391635
C14	C17	1.385413
C16	C18	1.387051
C16	H41	1.081438
C17	H42	1.081892
C17	C19	1.389555
C18	C20	1.391125
C19	H43	1.081318
C19	C20	1.381556
C20	H44	1.082278
C21	C22	1.386780
C21	C23	1.385424
C22	H45	1.082662
C22	C24	1.387808
C23	H46	1.082486
C23	C25	1.388866
C24	H47	1.081947
C24	C26	1.388753
C25	H48	1.081889
C25	C26	1.387971
C26	H49	1.081807

Solvation input


CPCM Dielectric	-0.03932943Eh
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	-1132.68050072	Eh
Nuclear Repulsion	2355.73596597	Eh
Electronic Energy	-3488.41646669	Eh
One Electron Energy	-6220.17538840	Eh
Two Electron Energy	2731.75892171	Eh
Potential Energy	-2260.35018026	Eh
Kinetic Energy	1127.66967954	Eh
Virial Ratio	2.00444352
Dispersion correction	-0.028882004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.55261	-26.71461	1.83799
y	-5.79188	3.29704	-2.49484
z	-0.67079	-0.79841	-1.46921
μ [Debye]			8.71692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68050072	Eh
Final Single Point Energy	-1132.70938273
CPCM Dielectric	-0.03932943	Eh
Nuclear Repulsion	2355.73596597	Eh
Dispersion correction	-0.028882004	Eh

Report data

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