Fenpropathrin_CONF558_water

Title:	Fenpropathrin_CONF558_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419577
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_CONF558_water
O	0.110842	2.368219	-1.459783
O	0.446395	2.714978	0.717704
O	-0.482530	-2.317479	-0.037934
N	-2.198090	4.543951	-0.233934
C	3.509620	2.562811	0.117379
C	3.117589	1.126209	-0.015799
C	2.303046	2.212418	-0.737567
C	3.365198	3.289792	1.434838
C	4.707556	3.079902	-0.651352
C	3.912031	0.200219	-0.908503
C	2.522391	0.372541	1.151277
C	0.912140	2.471205	-0.368009
C	-1.281389	2.301650	-1.223860
C	-1.682847	1.075504	-0.424496
C	-1.776307	3.550842	-0.632541
C	-0.949983	-0.092963	-0.593129
C	-2.787250	1.086359	0.416073
C	-1.300627	-1.232572	0.114779
C	-3.137410	-0.069261	1.100239
C	-2.397160	-1.232383	0.967768
C	-1.014539	-3.582925	0.048618
C	-2.126049	-3.948323	-0.699732
C	-0.369766	-4.499338	0.864008
C	-2.596357	-5.250210	-0.617716
C	-0.844795	-5.802699	0.927596
C	-1.960268	-6.181196	0.193765
H	2.469981	2.246519	-1.808611
H	4.315183	3.238448	1.971502
H	3.145567	4.345797	1.266127
H	2.600200	2.894658	2.096191
H	4.760837	2.708619	-1.672912
H	4.675405	4.169651	-0.705560
H	5.634752	2.803419	-0.145637
H	4.790161	-0.174268	-0.377990
H	3.306631	-0.663273	-1.190482
H	4.253884	0.670599	-1.827875
H	1.903959	0.967846	1.816742
H	1.911677	-0.459132	0.793096
H	3.327791	-0.054174	1.752958
H	-1.727290	2.241269	-2.220450
H	-0.097791	-0.137203	-1.260275
H	-3.377470	1.983253	0.552634
H	-3.992862	-0.058695	1.762011
H	-2.671539	-2.116255	1.528530
H	-2.618780	-3.230189	-1.343143
H	0.496733	-4.197524	1.438832
H	-3.462752	-5.538064	-1.198378
H	-0.342170	-6.520692	1.562022
H	-2.330740	-7.195802	0.250251

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	1.358181
O1	C13	1.413647
O2	C12	1.206282
O3	C18	1.367343
O3	C21	1.375456
N4	C15	1.150241
C5	C8	1.511641
C5	C9	1.514391
C5	C6	1.495075
C5	C7	1.519713
C6	C11	1.511404
C6	C10	1.511792
C6	C7	1.537621
C7	H27	1.084512
C7	C12	1.462246
C8	H29	1.091718
C8	H28	1.092298
C8	H30	1.085698
C9	H33	1.091734
C9	H31	1.088244
C9	H32	1.091570
C10	H36	1.087826
C10	H34	1.092152
C10	H35	1.091623
C11	H38	1.092220
C11	H39	1.092142
C11	H37	1.086135
C13	C14	1.517757
C13	C15	1.468020
C13	H40	1.093465
C14	C16	1.389547
C14	C17	1.387941
C16	H41	1.083177
C16	C18	1.386648
C17	C19	1.387859
C17	H42	1.082325
C18	C20	1.389235
C19	C20	1.385053
C19	H43	1.081597
C20	H44	1.082113
C21	C22	1.388884
C21	C23	1.385787
C22	C24	1.386660
C22	H45	1.082810
C23	C25	1.388685
C23	H46	1.082744
C24	C26	1.389189
C24	H47	1.081974
C25	C26	1.387821
C25	H48	1.081962
C26	H49	1.081603

Solvation input


CPCM Dielectric	-0.03650302Eh
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	-1132.68261609	Eh
Nuclear Repulsion	2268.16693851	Eh
Electronic Energy	-3400.84955460	Eh
One Electron Energy	-6045.72845635	Eh
Two Electron Energy	2644.87890175	Eh
Potential Energy	-2260.33288237	Eh
Kinetic Energy	1127.65026627	Eh
Virial Ratio	2.00446269
Dispersion correction	-0.025604033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.34904	-24.51487	0.83417
y	-2.06423	-0.49245	-2.55668
z	3.27975	-4.42648	-1.14673
μ [Debye]			7.43120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68261609	Eh
Final Single Point Energy	-1132.70822013
CPCM Dielectric	-0.03650302	Eh
Nuclear Repulsion	2268.16693851	Eh
Dispersion correction	-0.025604033	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License