Fenpropathrin_CONF104_octanol

Title:	Fenpropathrin_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459481
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_CONF104_octanol
O	0.727923	1.353036	0.559100
O	0.765303	2.772165	-1.164143
O	-2.403571	-2.696895	-0.675347
N	-1.098657	1.184914	3.300269
C	3.627220	1.694555	-1.777883
C	3.909988	2.528533	-0.567905
C	2.742824	1.536783	-0.548724
C	3.112470	2.326513	-3.051463
C	4.507887	0.502983	-2.092863
C	5.073647	2.189857	0.337111
C	3.640220	4.015195	-0.573876
C	1.344553	1.977072	-0.468423
C	-0.644413	1.657681	0.770526
C	-1.548267	0.817650	-0.098244
C	-0.885075	1.386768	2.190484
C	-1.538149	-0.565337	0.048172
C	-2.359991	1.424185	-1.045014
C	-2.372429	-1.336897	-0.746627
C	-3.175265	0.636533	-1.846565
C	-3.191283	-0.739629	-1.698691
C	-2.198575	-3.335999	0.519537
C	-1.372462	-4.449846	0.509776
C	-2.837213	-2.934310	1.686844
C	-1.186493	-5.171342	1.680695
C	-2.632075	-3.657791	2.852250
C	-1.808641	-4.776144	2.856510
H	2.934541	0.646514	0.040501
H	3.960430	2.555124	-3.701043
H	2.470018	1.629989	-3.593352
H	2.554670	3.247053	-2.915301
H	5.427101	0.822884	-2.588540
H	4.788121	-0.075796	-1.214592
H	3.989400	-0.176286	-2.772645
H	5.238744	1.120380	0.452153
H	5.997018	2.629227	-0.047207
H	4.907532	2.599723	1.335450
H	2.794392	4.322227	-1.182194
H	3.454832	4.369005	0.442489
H	4.518924	4.546326	-0.946293
H	-0.845833	2.720943	0.606929
H	-0.889699	-1.033190	0.780372
H	-2.360257	2.500730	-1.156196
H	-3.812029	1.099852	-2.588543
H	-3.834993	-1.353749	-2.315875
H	-0.884977	-4.752295	-0.408734
H	-3.491907	-2.071479	1.693766
H	-0.544482	-6.042757	1.671109
H	-3.127563	-3.344587	3.762272
H	-1.656745	-5.336754	3.769427

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	1.421554
O1	C12	1.351095
O2	C12	1.204877
O3	C18	1.362221
O3	C21	1.370484
N4	C15	1.148035
C5	C7	1.522459
C5	C9	1.514804
C5	C8	1.512066
C5	C6	1.496504
C6	C10	1.512567
C6	C11	1.510951
C6	C7	1.531734
C7	C12	1.468150
C7	H27	1.084675
C8	H28	1.092361
C8	H30	1.084931
C8	H29	1.091574
C9	H31	1.092239
C9	H32	1.088520
C9	H33	1.091943
C10	H35	1.092410
C10	H36	1.091909
C10	H34	1.088243
C11	H39	1.092207
C11	H38	1.092038
C11	H37	1.086160
C13	C14	1.509094
C13	H40	1.094468
C13	C15	1.465467
C14	C16	1.390753
C14	C17	1.386778
C16	C18	1.386735
C16	H41	1.084200
C17	C19	1.388363
C17	H42	1.082271
C18	C20	1.390567
C19	H43	1.081972
C19	C20	1.384177
C20	H44	1.082784
C21	C23	1.389899
C21	C22	1.386800
C22	H45	1.082949
C22	C24	1.387873
C23	C25	1.386967
C23	H46	1.083120
C24	C26	1.387729
C24	H47	1.082420
C25	C26	1.388803
C25	H48	1.082472
C26	H49	1.082023

Solvation input


CPCM Dielectric	-0.02736569Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.69653275	Eh
Nuclear Repulsion	2224.12801089	Eh
Electronic Energy	-3356.82454364	Eh
One Electron Energy	-5957.43261762	Eh
Two Electron Energy	2600.60807398	Eh
Potential Energy	-2260.36317802	Eh
Kinetic Energy	1127.66664526	Eh
Virial Ratio	2.00446044
Dispersion correction	-0.023668275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.34314	-28.32045	1.02269
y	10.06616	-10.17788	-0.11172
z	-10.32787	9.29963	-1.02824
μ [Debye]			3.69713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.69653275	Eh
Final Single Point Energy	-1132.72020103
CPCM Dielectric	-0.02736569	Eh
Nuclear Repulsion	2224.12801089	Eh
Dispersion correction	-0.023668275	Eh

Report data

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