Fenpropathrin_CONF106_octanol

Title:	Fenpropathrin_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459483
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_CONF106_octanol
O	0.550638	1.586888	0.693505
O	0.742365	2.545261	-1.310728
O	-2.166023	-2.604176	-0.741055
N	-1.635080	1.703684	3.163177
C	3.552805	1.183139	-1.441810
C	3.837487	2.419117	-0.651227
C	2.656152	1.530035	-0.255516
C	3.039950	1.269165	-2.861314
C	4.418957	-0.044510	-1.257419
C	4.990969	2.441497	0.327504
C	3.603739	3.790577	-1.240922
C	1.259545	1.954294	-0.396896
C	-0.832291	1.907098	0.684282
C	-1.639882	0.976949	-0.190832
C	-1.261321	1.790294	2.080462
C	-1.509551	-0.397074	-0.025465
C	-2.498279	1.498068	-1.147282
C	-2.265722	-1.247286	-0.819397
C	-3.239514	0.634020	-1.940996
C	-3.132254	-0.736756	-1.778952
C	-1.952898	-3.218285	0.464703
C	-2.658350	-2.861431	1.607684
C	-1.043513	-4.265195	0.489939
C	-2.436894	-3.562087	2.784119
C	-0.841587	-4.965077	1.671095
C	-1.530710	-4.613613	2.823318
H	2.828251	0.930514	0.631605
H	3.886669	1.220577	-3.549630
H	2.391939	0.419863	-3.086675
H	2.486872	2.172966	-3.095079
H	4.685821	-0.238015	-0.220168
H	3.897819	-0.930400	-1.625955
H	5.345820	0.051187	-1.827472
H	5.123269	1.505397	0.866580
H	5.927061	2.660408	-0.191297
H	4.839285	3.224290	1.073347
H	4.505062	4.120695	-1.762033
H	2.780435	3.851345	-1.945802
H	3.405958	4.513632	-0.446968
H	-0.997789	2.945946	0.380691
H	-0.827238	-0.797584	0.715637
H	-2.587301	2.569421	-1.274746
H	-3.909611	1.031454	-2.691731
H	-3.712905	-1.413010	-2.393666
H	-3.377068	-2.051412	1.587024
H	-0.504945	-4.533892	-0.410284
H	-2.984646	-3.283680	3.675204
H	-0.135085	-5.784942	1.688409
H	-1.366552	-5.156758	3.744596

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	1.351485
O1	C13	1.419546
O2	C12	1.204909
O3	C21	1.369819
O3	C18	1.362801
N4	C15	1.148681
C5	C9	1.513718
C5	C8	1.511758
C5	C7	1.526963
C5	C6	1.494559
C6	C10	1.512923
C6	C11	1.511053
C6	C7	1.530558
C7	H27	1.084448
C7	C12	1.466457
C8	H28	1.092279
C8	H29	1.091797
C8	H30	1.085080
C9	H31	1.088370
C9	H33	1.092334
C9	H32	1.091881
C10	H36	1.091813
C10	H35	1.092403
C10	H34	1.088297
C11	H38	1.085531
C11	H37	1.092208
C11	H39	1.091920
C13	C14	1.511028
C13	C15	1.465274
C13	H40	1.094880
C14	C16	1.390062
C14	C17	1.386797
C16	H41	1.084062
C16	C18	1.387438
C17	H42	1.082575
C17	C19	1.387800
C18	C20	1.390059
C19	C20	1.384482
C19	H43	1.081937
C20	H44	1.082750
C21	C22	1.389753
C21	C23	1.386953
C22	C24	1.387069
C22	H45	1.083103
C23	H46	1.082892
C23	C25	1.387710
C24	C26	1.388673
C24	H47	1.082393
C25	C26	1.387817
C25	H48	1.082416
C26	H49	1.081992

Solvation input


CPCM Dielectric	-0.02787900Eh
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	-1132.69665804	Eh
Nuclear Repulsion	2242.44517626	Eh
Electronic Energy	-3375.14183430	Eh
One Electron Energy	-5994.07530823	Eh
Two Electron Energy	2618.93347393	Eh
Potential Energy	-2260.36679042	Eh
Kinetic Energy	1127.67013239	Eh
Virial Ratio	2.00445744
Dispersion correction	-0.023852485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.63933	-28.41660	1.22273
y	6.55496	-6.76827	-0.21331
z	-9.49746	8.59175	-0.90571
μ [Debye]			3.90551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.69665804	Eh
Final Single Point Energy	-1132.72051052
CPCM Dielectric	-0.027879	Eh
Nuclear Repulsion	2242.44517626	Eh
Dispersion correction	-0.023852485	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License