Fenpropathrin_CONF76_water

Title:	Fenpropathrin_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459671
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_CONF76_water
O	0.706734	1.419404	0.605794
O	0.746691	2.789682	-1.157739
O	-2.228802	-2.755483	-0.699094
N	-1.222435	1.218550	3.272732
C	3.592967	1.640890	-1.731287
C	3.885756	2.630380	-0.650954
C	2.741790	1.629352	-0.463922
C	3.023665	2.082711	-3.060012
C	4.490694	0.435503	-1.911038
C	5.080143	2.428429	0.255299
C	3.591957	4.100435	-0.838571
C	1.334148	2.032622	-0.423643
C	-0.684306	1.677157	0.756300
C	-1.518570	0.796340	-0.140643
C	-0.972468	1.411780	2.167037
C	-1.473982	-0.582830	0.028782
C	-2.296394	1.362399	-1.140259
C	-2.240681	-1.390970	-0.796628
C	-3.042178	0.538007	-1.971361
C	-3.023818	-0.836358	-1.801435
C	-2.144725	-3.355362	0.535230
C	-1.348018	-4.486260	0.634402
C	-2.869256	-2.896925	1.628849
C	-1.277034	-5.165838	1.842621
C	-2.777832	-3.579283	2.833270
C	-1.984429	-4.713356	2.947564
H	2.969979	0.824691	0.225765
H	3.845593	2.236110	-3.761990
H	2.383401	1.304506	-3.478729
H	2.449133	3.002409	-3.032057
H	3.968806	-0.337145	-2.478438
H	5.386947	0.706988	-2.472517
H	4.807750	-0.013611	-0.972068
H	5.244855	1.388706	0.530212
H	5.988870	2.794470	-0.226913
H	4.949543	2.991663	1.180959
H	2.763249	4.321654	-1.504170
H	3.374002	4.566325	0.124109
H	4.475645	4.595716	-1.245685
H	-0.917188	2.730897	0.574990
H	-0.853371	-1.020154	0.802611
H	-2.324865	2.436532	-1.267592
H	-3.650911	0.969688	-2.754176
H	-3.613708	-1.479040	-2.442194
H	-0.793332	-4.834016	-0.227583
H	-3.500959	-2.021156	1.550634
H	-0.658053	-6.050013	1.918375
H	-3.338953	-3.221115	3.686213
H	-1.920701	-5.240918	3.889650

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	C13	1.422702
O1	C12	1.352562
O2	C12	1.207122
O3	C18	1.368046
O3	C21	1.374947
N4	C15	1.149949
C5	C8	1.511562
C5	C7	1.526712
C5	C9	1.513665
C5	C6	1.493966
C6	C11	1.510821
C6	C10	1.512825
C6	C7	1.531567
C7	C12	1.464823
C7	H27	1.084075
C8	H28	1.091728
C8	H30	1.084764
C8	H29	1.091268
C9	H32	1.091894
C9	H33	1.088068
C9	H31	1.091465
C10	H36	1.091391
C10	H35	1.091925
C10	H34	1.087994
C11	H38	1.091472
C11	H37	1.085687
C11	H39	1.091764
C13	C14	1.508755
C13	C15	1.464118
C13	H40	1.094292
C14	C16	1.390253
C14	C17	1.387323
C16	C18	1.386441
C16	H41	1.084076
C17	H42	1.082029
C17	C19	1.388001
C18	C20	1.389437
C19	C20	1.384952
C19	H43	1.081528
C20	H44	1.082397
C21	C23	1.389645
C21	C22	1.386906
C22	H45	1.082418
C22	C24	1.388041
C23	C25	1.387300
C23	H46	1.082653
C24	C26	1.387821
C24	H47	1.081962
C25	C26	1.388767
C25	H48	1.081967
C26	H49	1.081623

Solvation input


CPCM Dielectric	-0.03220589Eh
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	-1132.68432188	Eh
Nuclear Repulsion	2226.35730743	Eh
Electronic Energy	-3359.04162930	Eh
One Electron Energy	-5962.00528731	Eh
Two Electron Energy	2602.96365800	Eh
Potential Energy	-2260.33899848	Eh
Kinetic Energy	1127.65467660	Eh
Virial Ratio	2.00446027
Dispersion correction	-0.023732639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.92510	-27.82692	1.09818
y	10.01522	-10.09451	-0.07929
z	-10.59919	9.54735	-1.05184
μ [Debye]			3.87042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68432188	Eh
Final Single Point Energy	-1132.70805452
CPCM Dielectric	-0.03220589	Eh
Nuclear Repulsion	2226.35730743	Eh
Dispersion correction	-0.023732639	Eh

Report data

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