Fenpropathrin_CONF287_water

Title:	Fenpropathrin_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459559
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_CONF287_water
O	0.362868	2.176960	-0.560978
O	1.713283	0.400453	-0.452862
O	-2.139357	-2.709573	1.301256
N	-2.259678	2.925362	-2.415782
C	3.661618	2.181425	1.189691
C	3.888656	2.747133	-0.175047
C	2.456543	2.554006	0.335001
C	4.004625	0.740977	1.497603
C	3.870516	3.050960	2.411119
C	4.335395	4.183008	-0.336748
C	4.420087	1.882238	-1.293302
C	1.533204	1.576629	-0.248574
C	-0.672250	1.344369	-1.069713
C	-1.427198	0.658411	0.043333
C	-1.553643	2.242349	-1.817306
C	-1.438109	-0.727072	0.106761
C	-2.072934	1.419928	1.011527
C	-2.123545	-1.352025	1.142346
C	-2.737815	0.781594	2.045209
C	-2.773436	-0.603303	2.112393
C	-2.161203	-3.545801	0.211977
C	-2.950191	-3.292253	-0.902876
C	-1.405168	-4.705538	0.299148
C	-2.964954	-4.212283	-1.941455
C	-1.442157	-5.623215	-0.740973
C	-2.215071	-5.378655	-1.867388
H	1.966610	3.478243	0.620368
H	5.008882	0.704092	1.924274
H	3.321873	0.334361	2.245493
H	3.995365	0.071762	0.643687
H	3.509401	4.070070	2.286350
H	3.343469	2.624372	3.266481
H	4.930283	3.100232	2.669316
H	4.075003	4.549512	-1.331258
H	3.885334	4.860347	0.385940
H	5.419919	4.256857	-0.233040
H	4.113983	2.289715	-2.258495
H	5.511630	1.886453	-1.270545
H	4.098612	0.845356	-1.260907
H	-0.283542	0.608361	-1.779767
H	-0.915612	-1.305703	-0.644951
H	-2.062528	2.501702	0.961177
H	-3.244486	1.364122	2.802666
H	-3.299422	-1.101928	2.916311
H	-3.552730	-2.395198	-0.967095
H	-0.799091	-4.890574	1.176700
H	-3.576921	-4.014922	-2.811606
H	-0.855640	-6.529562	-0.669568
H	-2.236352	-6.092472	-2.679814

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	1.422494
O1	C12	1.351917
O2	C12	1.207291
O3	C18	1.366909
O3	C21	1.373420
N4	C15	1.150289
C5	C8	1.512400
C5	C9	1.513808
C5	C6	1.494684
C5	C7	1.523653
C6	C7	1.532447
C6	C10	1.512435
C6	C11	1.510284
C7	H27	1.084289
C7	C12	1.465735
C8	H30	1.084946
C8	H28	1.091760
C8	H29	1.091250
C9	H31	1.088373
C9	H33	1.091879
C9	H32	1.091513
C10	H35	1.087943
C10	H34	1.091412
C10	H36	1.091971
C11	H37	1.091483
C11	H39	1.086057
C11	H38	1.091788
C13	H40	1.094065
C13	C14	1.509754
C13	C15	1.463597
C14	C16	1.386977
C14	C17	1.390785
C16	C18	1.390261
C16	H41	1.082999
C17	H42	1.082995
C17	C19	1.384932
C18	C20	1.387060
C19	C20	1.386983
C19	H43	1.081571
C20	H44	1.082392
C21	C23	1.387147
C21	C22	1.389131
C22	H45	1.082536
C22	C24	1.387559
C23	C25	1.387570
C23	H46	1.082435
C24	H47	1.081951
C24	C26	1.388609
C25	H48	1.081927
C25	C26	1.387810
C26	H49	1.081676

Solvation input


CPCM Dielectric	-0.03256476Eh
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	-1132.68405657	Eh
Nuclear Repulsion	2213.60304320	Eh
Electronic Energy	-3346.28709977	Eh
One Electron Energy	-5936.32860391	Eh
Two Electron Energy	2590.04150414	Eh
Potential Energy	-2260.33809073	Eh
Kinetic Energy	1127.65403416	Eh
Virial Ratio	2.00446061
Dispersion correction	-0.023426559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.17030	-28.92551	1.24479
y	10.46198	-10.58045	-0.11847
z	5.55188	-4.67351	0.87837
μ [Debye]			3.88411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68405657	Eh
Final Single Point Energy	-1132.70748313
CPCM Dielectric	-0.03256476	Eh
Nuclear Repulsion	2213.6030432	Eh
Dispersion correction	-0.023426559	Eh

Report data

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