Fenpropathrin_CONF603_water

Title:	Fenpropathrin_CONF603_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412742
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_CONF603_water
O	0.576588	1.499793	0.047110
O	1.928123	1.686675	-1.714587
O	-3.592674	-2.574281	0.594082
N	-1.342264	2.621816	-2.515961
C	4.117820	2.063433	0.586158
C	3.751790	3.436359	0.125043
C	2.640338	2.447051	0.462828
C	4.728328	1.061131	-0.364110
C	4.613794	1.846251	1.998357
C	3.876151	4.608786	1.074314
C	4.011719	3.873147	-1.298672
C	1.743353	1.859053	-0.533564
C	-0.404036	0.898461	-0.780341
C	-1.527213	0.415359	0.104176
C	-0.910727	1.873472	-1.755975
C	-2.005660	-0.874854	-0.071424
C	-2.076427	1.253190	1.068239
C	-3.036983	-1.334085	0.739791
C	-3.104093	0.779187	1.867647
C	-3.584339	-0.513241	1.714998
C	-2.827608	-3.631158	0.158464
C	-3.374121	-4.453235	-0.814981
C	-1.584423	-3.909095	0.712292
C	-2.666781	-5.571023	-1.236423
C	-0.883571	-5.022402	0.272117
C	-1.418463	-5.856267	-0.701574
H	2.151883	2.622564	1.414856
H	4.512913	0.045814	-0.026431
H	4.389758	1.140168	-1.392869
H	5.813921	1.178296	-0.368207
H	4.461792	0.807136	2.295158
H	5.684191	2.052805	2.061290
H	4.111014	2.469315	2.735012
H	4.912130	4.949683	1.126740
H	3.273552	5.445244	0.715508
H	3.545957	4.385237	2.086600
H	4.964073	4.406261	-1.334202
H	4.068424	3.068425	-2.024359
H	3.240900	4.569367	-1.633840
H	0.013281	0.059011	-1.344574
H	-1.574061	-1.507918	-0.836787
H	-1.711666	2.263594	1.200059
H	-3.533834	1.418946	2.626562
H	-4.383238	-0.881847	2.345504
H	-4.345913	-4.224860	-1.233613
H	-1.163941	-3.271539	1.479797
H	-3.094669	-6.215068	-1.993259
H	0.085946	-5.240170	0.700322
H	-0.867366	-6.724137	-1.037940

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	1.351884
O1	C13	1.417003
O2	C12	1.207754
O3	C18	1.366788
O3	C21	1.375528
N4	C15	1.150574
C5	C7	1.531446
C5	C9	1.512437
C5	C8	1.510079
C5	C6	1.493831
C6	C7	1.525829
C6	C11	1.511725
C6	C10	1.513660
C7	H27	1.084320
C7	C12	1.463940
C8	H28	1.091467
C8	H30	1.091905
C8	H29	1.085920
C9	H31	1.091309
C9	H32	1.091959
C9	H33	1.087960
C10	H35	1.091572
C10	H34	1.091884
C10	H36	1.087991
C11	H37	1.091994
C11	H38	1.085087
C11	H39	1.091431
C13	H40	1.094161
C13	C15	1.469437
C13	C14	1.509067
C14	C17	1.390329
C14	C16	1.387226
C16	C18	1.390176
C16	H41	1.082972
C17	H42	1.082286
C17	C19	1.385579
C18	C20	1.387232
C19	H43	1.081629
C19	C20	1.387194
C20	H44	1.082427
C21	C23	1.389058
C21	C22	1.386392
C22	C24	1.388306
C22	H45	1.082491
C23	H46	1.082750
C23	C25	1.387227
C24	C26	1.387705
C24	H47	1.081981
C25	C26	1.389070
C25	H48	1.082010
C26	H49	1.081688

Solvation input


CPCM Dielectric	-0.03603592Eh
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	-1132.68480927	Eh
Nuclear Repulsion	2181.99612402	Eh
Electronic Energy	-3314.68093330	Eh
One Electron Energy	-5872.80175092	Eh
Two Electron Energy	2558.12081762	Eh
Potential Energy	-2260.33471565	Eh
Kinetic Energy	1127.64990638	Eh
Virial Ratio	2.00446495
Dispersion correction	-0.022824954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.42180	-31.05883	1.36296
y	11.90022	-13.04523	-1.14501
z	7.36293	-5.05785	2.30508
μ [Debye]			7.40275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68480927	Eh
Final Single Point Energy	-1132.70763423
CPCM Dielectric	-0.03603592	Eh
Nuclear Repulsion	2181.99612402	Eh
Dispersion correction	-0.022824954	Eh

Report data

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