Fenpropathrin_CONF624_water

Title:	Fenpropathrin_CONF624_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412734
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_CONF624_water
O	0.330266	1.866546	0.060157
O	0.325297	1.883638	-2.163778
O	-2.499010	-2.345844	-0.355609
N	-1.502679	3.067366	2.516256
C	3.388813	1.516840	-0.139340
C	2.826306	0.136631	-0.011359
C	2.258078	1.078820	-1.073635
C	3.160335	2.558566	0.932371
C	4.728498	1.729609	-0.811272
C	3.591884	-1.047417	-0.563720
C	2.030827	-0.276958	1.206834
C	0.903754	1.639068	-1.129691
C	-1.003384	2.339580	0.055522
C	-2.013634	1.288839	-0.356555
C	-1.261877	2.746255	1.438562
C	-1.744658	-0.055951	-0.132333
C	-3.212538	1.692769	-0.920972
C	-2.688366	-1.003383	-0.501987
C	-4.153447	0.732163	-1.268405
C	-3.899510	-0.612634	-1.065473
C	-1.359681	-2.805974	0.273505
C	-1.295186	-2.820543	1.658878
C	-0.318495	-3.293233	-0.499600
C	-0.169174	-3.345757	2.276650
C	0.799929	-3.823809	0.130698
C	0.878386	-3.849439	1.516350
H	2.594510	0.855534	-2.080213
H	3.125759	3.555685	0.489611
H	2.256177	2.428102	1.518488
H	4.000669	2.543318	1.629296
H	4.890300	1.079900	-1.668471
H	4.812828	2.759068	-1.163880
H	5.541136	1.557965	-0.102434
H	4.083338	-0.844437	-1.512928
H	4.354336	-1.373898	0.146487
H	2.913386	-1.887876	-0.723315
H	2.693091	-0.806345	1.895278
H	1.579571	0.537854	1.763712
H	1.238236	-0.973958	0.928788
H	-1.110334	3.228768	-0.574758
H	-0.807522	-0.358114	0.315469
H	-3.410475	2.743207	-1.092247
H	-5.093079	1.034674	-1.710486
H	-4.629291	-1.360469	-1.347697
H	-2.117977	-2.433437	2.246858
H	-0.385551	-3.269848	-1.579848
H	-0.114136	-3.363396	3.357101
H	1.613482	-4.213570	-0.466879
H	1.752711	-4.261016	2.002633

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	1.415064
O1	C12	1.340288
O2	C12	1.209861
O3	C21	1.380426
O3	C18	1.363629
N4	C15	1.150010
C5	C8	1.511939
C5	C9	1.513776
C5	C7	1.530794
C5	C6	1.495918
C6	C10	1.514326
C6	C11	1.512560
C6	C7	1.529390
C7	H27	1.084547
C7	C12	1.466702
C8	H30	1.091832
C8	H28	1.091549
C8	H29	1.085383
C9	H32	1.091435
C9	H31	1.087700
C9	H33	1.091922
C10	H34	1.087991
C10	H35	1.091933
C10	H36	1.091880
C11	H39	1.091476
C11	H37	1.092154
C11	H38	1.085202
C13	H40	1.095147
C13	C15	1.464583
C13	C14	1.514751
C14	C16	1.389634
C14	C17	1.385315
C16	C18	1.387392
C16	H41	1.081690
C17	H42	1.082559
C17	C19	1.388806
C18	C20	1.391787
C19	H43	1.081599
C19	C20	1.383526
C20	H44	1.082353
C21	C22	1.386950
C21	C23	1.385345
C22	H45	1.082847
C22	C24	1.387586
C23	C25	1.389122
C23	H46	1.082580
C24	H47	1.081996
C24	C26	1.388933
C25	H48	1.082072
C25	C26	1.388108
C26	H49	1.081809

Solvation input


CPCM Dielectric	-0.03575526Eh
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	-1132.68110954	Eh
Nuclear Repulsion	2359.13305074	Eh
Electronic Energy	-3491.81416028	Eh
One Electron Energy	-6226.91760451	Eh
Two Electron Energy	2735.10344423	Eh
Potential Energy	-2260.34127085	Eh
Kinetic Energy	1127.66016131	Eh
Virial Ratio	2.00445254
Dispersion correction	-0.029171997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.09903	-26.54777	1.55126
y	-2.41307	1.52055	-0.89253
z	1.46519	-1.74696	-0.28177
μ [Debye]			4.60507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68110954	Eh
Final Single Point Energy	-1132.71028153
CPCM Dielectric	-0.03575526	Eh
Nuclear Repulsion	2359.13305074	Eh
Dispersion correction	-0.029171997	Eh

Report data

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