Fenpropathrin_CONF640_water

Title:	Fenpropathrin_CONF640_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419542
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_CONF640_water
O	0.036795	2.913829	-0.195249
O	1.141105	1.370471	0.974095
O	-2.802525	-2.228266	0.643637
N	-1.475733	2.506878	2.819958
C	3.749765	2.919002	0.117954
C	3.450091	2.127961	-1.113499
C	2.330396	2.928677	-0.439234
C	4.088859	2.223527	1.416169
C	4.482081	4.239071	0.012893
C	3.877244	2.634463	-2.472572
C	3.443967	0.617525	-1.073237
C	1.176318	2.295850	0.200585
C	-1.192702	2.352829	0.224957
C	-1.448106	0.975896	-0.351919
C	-1.321564	2.406451	1.684738
C	-1.945151	-0.060218	0.423131
C	-1.216780	0.779082	-1.709501
C	-2.231841	-1.284292	-0.165366
C	-1.487356	-0.455976	-2.277296
C	-2.001567	-1.496225	-1.516788
C	-2.450399	-3.550328	0.529869
C	-3.464514	-4.484450	0.684903
C	-1.134166	-3.951816	0.340284
C	-3.154663	-5.836647	0.659733
C	-0.841712	-5.308036	0.306648
C	-1.844970	-6.254706	0.466986
H	2.064654	3.836100	-0.970010
H	5.167769	2.059766	1.458541
H	3.824306	2.855092	2.266019
H	3.610658	1.260455	1.562438
H	4.265043	4.855572	0.887109
H	5.561541	4.077400	-0.015021
H	4.209788	4.819263	-0.866580
H	3.782844	3.712923	-2.581393
H	4.917545	2.367824	-2.669978
H	3.266832	2.175371	-3.252352
H	3.110454	0.185840	-0.134358
H	2.801778	0.221333	-1.862064
H	4.454218	0.247592	-1.260700
H	-1.948102	3.039729	-0.166386
H	-2.127793	0.063602	1.483609
H	-0.835178	1.580717	-2.328110
H	-1.310922	-0.608942	-3.333475
H	-2.228293	-2.448415	-1.978765
H	-4.484908	-4.154086	0.832473
H	-0.341421	-3.222808	0.228592
H	-3.945341	-6.564459	0.786546
H	0.183134	-5.623448	0.161747
H	-1.606905	-7.309622	0.445959

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	1.355395
O1	C13	1.415259
O2	C12	1.206600
O3	C18	1.367937
O3	C21	1.372874
N4	C15	1.150034
C5	C9	1.513244
C5	C7	1.524848
C5	C6	1.493997
C5	C8	1.511302
C6	C11	1.510985
C6	C7	1.532807
C6	C10	1.511980
C7	H27	1.084324
C7	C12	1.463467
C8	H30	1.085163
C8	H28	1.092090
C8	H29	1.091379
C9	H31	1.091528
C9	H32	1.091856
C9	H33	1.088227
C10	H35	1.091921
C10	H34	1.088039
C10	H36	1.091524
C11	H39	1.092062
C11	H38	1.091615
C11	H37	1.085853
C13	H40	1.093440
C13	C15	1.466438
C13	C14	1.514583
C14	C17	1.391142
C14	C16	1.386105
C16	C18	1.388120
C16	H41	1.083191
C17	H42	1.082089
C17	C19	1.385991
C18	C20	1.387185
C19	H43	1.081685
C19	C20	1.387409
C20	H44	1.082355
C21	C22	1.387461
C21	C23	1.389102
C22	C24	1.387472
C22	H45	1.082645
C23	H46	1.082761
C23	C25	1.387802
C24	H47	1.082111
C24	C26	1.388244
C25	C26	1.388675
C25	H48	1.082031
C26	H49	1.081649

Solvation input


CPCM Dielectric	-0.03663752Eh
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	-1132.68306470	Eh
Nuclear Repulsion	2226.77921827	Eh
Electronic Energy	-3359.46228297	Eh
One Electron Energy	-5963.19798746	Eh
Two Electron Energy	2603.73570448	Eh
Potential Energy	-2260.33567406	Eh
Kinetic Energy	1127.65260936	Eh
Virial Ratio	2.00446100
Dispersion correction	-0.024119381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.58251	-29.52387	1.05864
y	6.93522	-6.81140	0.12382
z	-10.70736	7.55462	-3.15275
μ [Debye]			8.45921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6830647	Eh
Final Single Point Energy	-1132.70718408
CPCM Dielectric	-0.03663752	Eh
Nuclear Repulsion	2226.77921827	Eh
Dispersion correction	-0.024119381	Eh

Report data

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