Fenpropathrin_CONF102_octanol

Title:	Fenpropathrin_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459479
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_CONF102_octanol
O	0.368073	1.797212	0.861645
O	0.660127	2.577956	-1.205628
O	-1.997537	-2.410342	-0.858628
N	-1.961575	2.019905	3.186334
C	3.205882	0.690932	-1.093449
C	3.714414	2.053149	-0.744874
C	2.479409	1.519130	-0.028786
C	2.551004	0.423398	-2.428670
C	3.920705	-0.541624	-0.584643
C	4.948430	2.196047	0.121007
C	3.620378	3.194867	-1.730911
C	1.121496	2.030556	-0.236920
C	-1.005327	2.129924	0.757142
C	-1.770072	1.170155	-0.127714
C	-1.521141	2.068043	2.126893
C	-1.508112	-0.192123	-0.043952
C	-2.726847	1.657870	-1.004532
C	-2.227139	-1.067432	-0.846024
C	-3.434254	0.769595	-1.802195
C	-3.192610	-0.591601	-1.725823
C	-1.594401	-3.060608	0.277914
C	-0.584713	-4.002587	0.144509
C	-2.207235	-2.843671	1.506301
C	-0.186531	-4.737000	1.252980
C	-1.788735	-3.575006	2.608404
C	-0.780492	-4.522852	2.488810
H	2.653623	1.184281	0.987961
H	2.029338	1.271362	-2.861505
H	3.309991	0.107273	-3.147764
H	1.829783	-0.391833	-2.340163
H	3.244573	-1.399083	-0.592742
H	4.767712	-0.786535	-1.229432
H	4.296623	-0.439122	0.431564
H	5.853888	2.073439	-0.477438
H	4.982555	3.193337	0.564300
H	4.993440	1.480501	0.940246
H	3.527664	4.146214	-1.203363
H	4.542088	3.238841	-2.315124
H	2.795891	3.130810	-2.433195
H	-1.143063	3.157019	0.402944
H	-0.749468	-0.563873	0.634439
H	-2.916124	2.721974	-1.068750
H	-4.181008	1.140563	-2.491693
H	-3.743185	-1.286301	-2.347639
H	-0.121073	-4.163821	-0.820939
H	-3.003711	-2.116900	1.609227
H	0.599034	-5.474203	1.146864
H	-2.263275	-3.405296	3.566421
H	-0.462906	-5.092012	3.352559

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	1.352383
O1	C13	1.416985
O2	C12	1.204534
O3	C21	1.370070
O3	C18	1.362455
N4	C15	1.148353
C5	C7	1.532052
C5	C8	1.511044
C5	C9	1.512961
C5	C6	1.495241
C6	C7	1.524203
C6	C10	1.514254
C6	C11	1.511500
C7	C12	1.465880
C7	H27	1.084550
C8	H28	1.085599
C8	H30	1.092060
C8	H29	1.092288
C9	H31	1.091996
C9	H33	1.088346
C9	H32	1.092316
C10	H35	1.091907
C10	H34	1.092256
C10	H36	1.088662
C11	H37	1.091771
C11	H38	1.092148
C11	H39	1.084935
C13	H40	1.095149
C13	C15	1.464961
C13	C14	1.512931
C14	C16	1.389763
C14	C17	1.386396
C16	H41	1.083491
C16	C18	1.387979
C17	H42	1.082713
C17	C19	1.387704
C18	C20	1.390178
C19	C20	1.384586
C19	H43	1.081973
C20	H44	1.082772
C21	C23	1.389806
C21	C22	1.387296
C22	H45	1.083074
C22	C24	1.388027
C23	C25	1.387308
C23	H46	1.083127
C24	C26	1.387777
C24	H47	1.082516
C25	C26	1.388981
C25	H48	1.082491
C26	H49	1.082066

Solvation input


CPCM Dielectric	-0.02807457Eh
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	-1132.69635634	Eh
Nuclear Repulsion	2277.73911265	Eh
Electronic Energy	-3410.43546899	Eh
One Electron Energy	-6064.52774686	Eh
Two Electron Energy	2654.09227787	Eh
Potential Energy	-2260.36551180	Eh
Kinetic Energy	1127.66915546	Eh
Virial Ratio	2.00445805
Dispersion correction	-0.024608160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.87793	-27.57047	1.30747
y	1.74419	-2.22507	-0.48088
z	-9.23240	8.36400	-0.86841
μ [Debye]			4.17261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.69635634	Eh
Final Single Point Energy	-1132.7209645
CPCM Dielectric	-0.02807457	Eh
Nuclear Repulsion	2277.73911265	Eh
Dispersion correction	-0.024608160	Eh

Report data

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