Phenothrin_RS_CONF171_octanol

Title:	Phenothrin_RS_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417019
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_CONF171_octanol
O	-2.336908	0.392230	-1.181391
O	-2.952015	2.489085	-0.731604
O	2.710603	-0.855705	0.074348
C	-4.979727	-0.482243	0.091721
C	-3.980048	-0.492748	1.196830
C	-4.126781	0.752933	0.326806
C	-6.435368	-0.318694	0.464313
C	-4.785321	-1.361083	-1.119241
C	-2.800379	-1.395911	1.195351
C	-3.091625	1.296196	-0.572055
C	-1.605671	-1.123408	1.725401
C	-0.526305	-2.161127	1.776570
C	-1.240296	0.205637	2.308671
C	-1.288352	0.844483	-2.052629
C	-0.027738	1.104601	-1.279898
C	0.811924	0.038027	-0.975801
C	0.306490	2.382521	-0.843580
C	1.962759	0.246484	-0.231442
C	1.458397	2.579256	-0.095372
C	2.289924	1.517270	0.225359
C	4.076478	-0.784958	0.074750
C	4.744438	-1.485945	1.068879
C	4.782581	-0.097048	-0.905156
C	6.131864	-1.498949	1.080433
C	6.169534	-0.109308	-0.873590
C	6.850323	-0.806399	0.115788
H	-4.397816	-0.326368	2.187509
H	-4.653826	1.567058	0.811088
H	-7.003448	0.128799	-0.353946
H	-6.563739	0.315494	1.342585
H	-6.886022	-1.288012	0.688280
H	-5.226190	-0.902169	-2.006355
H	-5.295948	-2.313137	-0.958492
H	-3.746736	-1.587576	-1.343411
H	-2.962963	-2.389939	0.786823
H	-0.262015	-2.394957	2.811770
H	0.391533	-1.809456	1.300546
H	-0.824243	-3.090033	1.289732
H	-2.046915	0.935541	2.263318
H	-0.374835	0.627969	1.789545
H	-0.945662	0.101721	3.356710
H	-1.602664	1.722848	-2.616673
H	-1.144486	0.026152	-2.756750
H	0.572701	-0.961729	-1.320293
H	-0.327584	3.224632	-1.085867
H	1.712343	3.572820	0.250672
H	3.179705	1.683759	0.819429
H	4.180122	-2.020784	1.822711
H	4.264484	0.439990	-1.689878
H	6.650942	-2.048833	1.854895
H	6.719652	0.428036	-1.635423
H	7.932198	-0.812457	0.131831

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	1.436335
O1	C10	1.325912
O2	C10	1.211582
O3	C21	1.367706
O3	C18	1.366601
C4	C8	1.508835
C4	C7	1.511444
C4	C5	1.490213
C4	C6	1.519356
C5	C9	1.485707
C5	H27	1.087960
C5	C6	1.526497
C6	H28	1.084023
C6	C10	1.474664
C7	H31	1.092166
C7	H30	1.090887
C7	H29	1.092022
C8	H34	1.086375
C8	H32	1.091759
C8	H33	1.092239
C9	C11	1.335117
C9	H35	1.086932
C11	C12	1.498169
C11	C13	1.496684
C12	H37	1.092107
C12	H36	1.093693
C12	H38	1.090250
C13	H39	1.088784
C13	H41	1.093615
C13	H40	1.094020
C14	H43	1.089105
C14	H42	1.090166
C14	C15	1.501307
C15	C16	1.391074
C15	C17	1.391101
C16	C18	1.386343
C16	H44	1.084165
C17	H45	1.081621
C17	C19	1.387591
C18	C20	1.389461
C19	H46	1.082314
C19	C20	1.386405
C20	H47	1.082750
C21	C23	1.389970
C21	C22	1.387748
C22	H48	1.082944
C22	C24	1.387535
C23	H49	1.082877
C23	C25	1.387366
C24	H50	1.082407
C24	C26	1.387930
C25	C26	1.388625
C25	H51	1.082478
C26	H52	1.082011

Solvation input


CPCM Dielectric	-0.02424925Eh
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	-1117.86336159	Eh
Nuclear Repulsion	2298.61849805	Eh
Electronic Energy	-3416.48185964	Eh
One Electron Energy	-6086.89948736	Eh
Two Electron Energy	2670.41762772	Eh
Potential Energy	-2230.67469924	Eh
Kinetic Energy	1112.81133766	Eh
Virial Ratio	2.00453987
Dispersion correction	-0.028634874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.29171	17.82241	0.53069
y	-7.48962	6.73705	-0.75258
z	6.47872	-6.43870	0.04002
μ [Debye]			2.34289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86336159	Eh
Final Single Point Energy	-1117.89199646
CPCM Dielectric	-0.02424925	Eh
Nuclear Repulsion	2298.61849805	Eh
Dispersion correction	-0.028634874	Eh

Report data

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