Phenothrin_RS_CONF180_octanol

Title:	Phenothrin_RS_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417017
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF180_octanol
O	-1.971109	1.417420	-1.778615
O	-1.025275	-0.552923	-1.320360
O	3.487971	1.096865	-0.131285
C	-3.812867	-1.369181	-0.200102
C	-3.141298	-0.680441	0.945781
C	-3.190866	-0.009607	-0.436834
C	-5.324233	-1.373328	-0.193361
C	-3.238354	-2.624167	-0.809807
C	-1.888087	-1.164126	1.554073
C	-1.955814	0.209639	-1.207449
C	-1.472366	-0.919379	2.802754
C	-0.200450	-1.527705	3.313364
C	-2.185511	-0.064598	3.804352
C	-0.781575	1.852998	-2.451382
C	0.271069	2.250473	-1.456425
C	1.411143	1.476475	-1.290575
C	0.082053	3.380093	-0.663927
C	2.341044	1.816714	-0.316467
C	1.026624	3.722446	0.289939
C	2.155439	2.937124	0.478703
C	3.460054	-0.269974	-0.147432
C	2.392382	-1.007418	0.352657
C	4.590060	-0.908501	-0.641172
C	2.467231	-2.393216	0.344811
C	4.653331	-2.293991	-0.631368
C	3.591474	-3.043639	-0.144606
H	-3.824176	-0.200482	1.637504
H	-3.894726	0.811606	-0.507060
H	-5.734945	-0.466749	0.253282
H	-5.702248	-2.223930	0.377777
H	-5.719954	-1.453176	-1.208108
H	-2.154356	-2.679098	-0.799051
H	-3.559534	-2.721790	-1.848781
H	-3.616426	-3.494392	-0.269385
H	-1.260851	-1.806083	0.949023
H	-0.389820	-2.149249	4.193272
H	0.506793	-0.756277	3.629318
H	0.291452	-2.150545	2.566181
H	-2.477158	-0.655732	4.676903
H	-3.080671	0.421069	3.421022
H	-1.521786	0.720582	4.176181
H	-1.101649	2.709747	-3.043233
H	-0.418920	1.086633	-3.138201
H	1.564218	0.605119	-1.915335
H	-0.801844	3.992645	-0.794300
H	0.881907	4.601871	0.903872
H	2.888740	3.193216	1.233129
H	1.510766	-0.518078	0.748298
H	5.414925	-0.321303	-1.025559
H	1.634888	-2.967622	0.731226
H	5.538034	-2.786948	-1.013610
H	3.640288	-4.124504	-0.144083

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	C10	1.336114
O1	C14	1.434341
O2	C10	1.208368
O3	C21	1.367219
O3	C18	1.366717
C4	C7	1.511387
C4	C8	1.508905
C4	C5	1.496134
C4	C6	1.513727
C5	C9	1.474621
C5	C6	1.537563
C5	H27	1.084050
C6	H28	1.083855
C6	C10	1.472165
C7	H30	1.092070
C7	H31	1.092100
C7	H29	1.090899
C8	H33	1.091858
C8	H32	1.085442
C8	H34	1.091918
C9	C11	1.338630
C9	H35	1.082414
C11	C13	1.497473
C11	C12	1.499518
C12	H38	1.090037
C12	H36	1.093808
C12	H37	1.093216
C13	H40	1.088175
C13	H41	1.093296
C13	H39	1.093546
C14	H43	1.091125
C14	H42	1.089382
C14	C15	1.501994
C15	C17	1.392775
C15	C16	1.387929
C16	H44	1.083060
C16	C18	1.389016
C17	C19	1.385381
C17	H45	1.083278
C18	C20	1.386385
C19	C20	1.388015
C19	H46	1.082241
C20	H47	1.082807
C21	C22	1.390624
C21	C23	1.388672
C22	H48	1.083158
C22	C24	1.387840
C23	C25	1.386969
C23	H49	1.083031
C24	C26	1.387985
C24	H50	1.082614
C25	H51	1.082504
C25	C26	1.387966
C26	H52	1.081967

Solvation input


CPCM Dielectric	-0.02487052Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86669456	Eh
Nuclear Repulsion	2328.60909886	Eh
Electronic Energy	-3446.47579342	Eh
One Electron Energy	-6147.52969838	Eh
Two Electron Energy	2701.05390497	Eh
Potential Energy	-2230.67758579	Eh
Kinetic Energy	1112.81089123	Eh
Virial Ratio	2.00454327
Dispersion correction	-0.026618283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.15004	18.95052	-1.19952
y	-12.05326	12.40931	0.35605
z	12.76428	-12.43030	0.33398
μ [Debye]			3.29176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86669456	Eh
Final Single Point Energy	-1117.89331284
CPCM Dielectric	-0.02487052	Eh
Nuclear Repulsion	2328.60909886	Eh
Dispersion correction	-0.026618283	Eh

Report data

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