Fenpropathrin_CONF274_water

Title:	Fenpropathrin_CONF274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419625
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_CONF274_water
O	0.503812	1.476473	0.544776
O	0.819425	2.781811	-1.243716
O	-3.063264	-2.486456	-0.161267
N	-1.544948	1.836795	3.107519
C	3.543759	1.302665	-1.580198
C	3.872979	2.320849	-0.537100
C	2.624526	1.450780	-0.370004
C	3.099871	1.722421	-2.962726
C	4.320649	0.004909	-1.639708
C	4.983687	2.059208	0.455720
C	3.742924	3.798429	-0.823530
C	1.266029	1.993120	-0.446777
C	-0.866989	1.863983	0.584341
C	-1.719170	0.926939	-0.235694
C	-1.236152	1.840334	1.999892
C	-1.975961	-0.360117	0.225851
C	-2.196761	1.344658	-1.469888
C	-2.715059	-1.228720	-0.563523
C	-2.936516	0.464031	-2.246997
C	-3.192226	-0.822221	-1.804581
C	-2.281044	-3.179353	0.733057
C	-0.909999	-3.311851	0.554032
C	-2.925597	-3.803138	1.790271
C	-0.182544	-4.073310	1.456985
C	-2.186920	-4.573997	2.677548
C	-0.814686	-4.706126	2.519867
H	2.725725	0.667377	0.372751
H	2.410970	0.987120	-3.382097
H	2.616819	2.692427	-3.015493
H	3.972033	1.759401	-3.618445
H	5.272427	0.152794	-2.153979
H	4.531889	-0.420134	-0.660574
H	3.756754	-0.742122	-2.201157
H	5.950027	2.326256	0.023004
H	4.842606	2.672195	1.347627
H	5.040112	1.022632	0.781424
H	2.973013	4.059965	-1.542675
H	3.529751	4.342757	0.098361
H	4.691375	4.175326	-1.211256
H	-0.999040	2.892547	0.237109
H	-1.614256	-0.675256	1.197595
H	-1.998217	2.348064	-1.821573
H	-3.312104	0.780235	-3.210656
H	-3.768375	-1.509881	-2.410411
H	-0.411564	-2.832624	-0.279232
H	-3.995511	-3.692734	1.912418
H	0.886035	-4.176386	1.321972
H	-2.689746	-5.065496	3.499917
H	-0.241173	-5.301575	3.217447

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	1.353173
O1	C13	1.425070
O2	C12	1.206897
O3	C21	1.375423
O3	C18	1.365634
N4	C15	1.149872
C5	C8	1.511494
C5	C9	1.513694
C5	C7	1.526924
C5	C6	1.494369
C6	C10	1.512554
C6	C11	1.510695
C6	C7	1.530874
C7	H27	1.084272
C7	C12	1.464766
C8	H30	1.091788
C8	H28	1.091386
C8	H29	1.084913
C9	H32	1.088112
C9	H33	1.091448
C9	H31	1.091891
C10	H35	1.091400
C10	H34	1.091957
C10	H36	1.088006
C11	H37	1.085511
C11	H39	1.091761
C11	H38	1.091613
C13	C15	1.463088
C13	H40	1.093596
C13	C14	1.508881
C14	C16	1.391215
C14	C17	1.387738
C16	H41	1.083711
C16	C18	1.387029
C17	H42	1.081631
C17	C19	1.388034
C18	C20	1.390379
C19	C20	1.384039
C19	H43	1.081522
C20	H44	1.082522
C21	C23	1.386455
C21	C22	1.389018
C22	C24	1.387204
C22	H45	1.082786
C23	C25	1.388210
C23	H46	1.082509
C24	H47	1.081995
C24	C26	1.389164
C25	C26	1.387569
C25	H48	1.081987
C26	H49	1.081709

Solvation input


CPCM Dielectric	-0.03156036Eh
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	-1132.68429399	Eh
Nuclear Repulsion	2236.11523302	Eh
Electronic Energy	-3368.79952701	Eh
One Electron Energy	-5981.23679104	Eh
Two Electron Energy	2612.43726403	Eh
Potential Energy	-2260.33823094	Eh
Kinetic Energy	1127.65393695	Eh
Virial Ratio	2.00446090
Dispersion correction	-0.023639090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.97602	-30.38283	1.59319
y	6.04163	-6.69424	-0.65261
z	-10.65631	9.40560	-1.25072
μ [Debye]			5.40898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68429399	Eh
Final Single Point Energy	-1132.70793308
CPCM Dielectric	-0.03156036	Eh
Nuclear Repulsion	2236.11523302	Eh
Dispersion correction	-0.023639090	Eh

Report data

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