Phenothrin_RR_CONF69_octanol

Title:	Phenothrin_RR_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461866
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF69_octanol
O	0.382052	-2.527647	-0.059355
O	-0.295915	-1.169921	-1.704502
O	3.166277	1.430824	1.353210
C	-2.181204	-0.165705	0.635066
C	-2.976154	-0.981441	-0.340269
C	-1.685281	-1.541054	0.215659
C	-2.655317	-0.044290	2.062733
C	-1.493224	1.080494	0.135613
C	-4.247425	-1.636159	0.036256
C	-0.494051	-1.698162	-0.637413
C	-5.431135	-1.488789	-0.566580
C	-6.637881	-2.228718	-0.071286
C	-5.684895	-0.603148	-1.747537
C	1.621956	-2.777658	-0.702361
C	2.673272	-1.748503	-0.379347
C	2.403164	-0.603419	0.354390
C	3.973106	-1.978279	-0.829840
C	3.422912	0.306431	0.611131
C	4.982908	-1.075842	-0.546751
C	4.714683	0.082926	0.171986
C	2.254515	2.335347	0.885394
C	2.018138	2.530890	-0.470630
C	1.587933	3.100483	1.834872
C	1.104129	3.497697	-0.867172
C	0.682144	4.065986	1.421870
C	0.431733	4.267961	0.070967
H	-2.908024	-0.631287	-1.365185
H	-1.787187	-2.306120	0.978010
H	-1.829617	0.247083	2.715104
H	-3.070476	-0.972082	2.454604
H	-3.427088	0.724264	2.144221
H	-0.579916	1.278455	0.701003
H	-2.153317	1.939596	0.271584
H	-1.234986	1.035282	-0.920050
H	-4.201082	-2.301936	0.893539
H	-7.433025	-1.535982	0.217665
H	-6.411990	-2.857828	0.789791
H	-7.056309	-2.867794	-0.853713
H	-4.802532	-0.071035	-2.098023
H	-6.443874	0.145529	-1.505051
H	-6.082359	-1.180419	-2.586437
H	1.494488	-2.861978	-1.784178
H	1.940694	-3.754977	-0.338674
H	1.415207	-0.400080	0.749015
H	4.195102	-2.874414	-1.397456
H	5.989865	-1.268007	-0.893613
H	5.497328	0.798828	0.388019
H	2.537511	1.945218	-1.218623
H	1.780335	2.939061	2.888379
H	0.921584	3.647511	-1.923694
H	0.164108	4.658657	2.165029
H	-0.279144	5.018996	-0.247287

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	C14	1.418917
O1	C10	1.337816
O2	C10	1.207052
O3	C18	1.371423
O3	C21	1.366866
C4	C7	1.509224
C4	C8	1.508569
C4	C6	1.520995
C4	C5	1.499550
C5	C6	1.512804
C5	C9	1.478701
C5	H27	1.085220
C6	H28	1.084846
C6	C10	1.473582
C7	H30	1.089366
C7	H31	1.092221
C7	H29	1.091910
C8	H33	1.091910
C8	H34	1.087729
C8	H32	1.092239
C9	H35	1.086435
C9	C11	1.336525
C11	C12	1.499682
C11	C13	1.497803
C12	H37	1.090073
C12	H36	1.093449
C12	H38	1.093477
C13	H39	1.088370
C13	H40	1.093328
C13	H41	1.093148
C14	C15	1.506241
C14	H42	1.092559
C14	H43	1.090419
C15	C16	1.386559
C15	C17	1.394743
C16	C18	1.390550
C16	H44	1.083113
C17	H45	1.083756
C17	C19	1.383558
C18	C20	1.382561
C19	H46	1.082221
C19	C20	1.389702
C20	H47	1.082460
C21	C23	1.389703
C21	C22	1.390292
C22	H48	1.082707
C22	C24	1.388299
C23	H49	1.083029
C23	C25	1.386802
C24	H50	1.082592
C24	C26	1.387634
C25	H51	1.082546
C25	C26	1.388682
C26	H52	1.081982

Solvation input


CPCM Dielectric	-0.02574190Eh
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	-1117.87045915	Eh
Nuclear Repulsion	2291.55557438	Eh
Electronic Energy	-3409.42603352	Eh
One Electron Energy	-6072.82618469	Eh
Two Electron Energy	2663.40015117	Eh
Potential Energy	-2230.66701226	Eh
Kinetic Energy	1112.79655311	Eh
Virial Ratio	2.00455960
Dispersion correction	-0.026923379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.53091	31.02093	-0.50997
y	-1.07015	0.57778	-0.49237
z	-0.42287	0.70118	0.27832
μ [Debye]			1.93571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87045915	Eh
Final Single Point Energy	-1117.89738253
CPCM Dielectric	-0.0257419	Eh
Nuclear Repulsion	2291.55557438	Eh
Dispersion correction	-0.026923379	Eh

Report data

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