Phenothrin_RS_CONF145_octanol

Title:	Phenothrin_RS_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462155
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_RS_CONF145_octanol
O	-1.686330	1.604537	0.307991
O	-2.674454	0.527106	-1.391179
O	3.315557	1.038265	-0.207908
C	-3.637632	-1.471584	0.801393
C	-2.329341	-1.988614	0.315383
C	-2.452739	-0.522683	0.751644
C	-4.062468	-1.874085	2.194181
C	-4.806835	-1.311650	-0.137953
C	-2.101145	-2.388432	-1.094150
C	-2.311270	0.554177	-0.240362
C	-0.903440	-2.513883	-1.671360
C	-0.769592	-2.981115	-3.088569
C	0.387006	-2.197228	-0.982299
C	-1.316512	2.715886	-0.502328
C	0.173496	2.916129	-0.462516
C	1.041012	1.837972	-0.331575
C	0.688724	4.201616	-0.599886
C	2.412609	2.058296	-0.308662
C	2.060486	4.403406	-0.609263
C	2.931963	3.337020	-0.450952
C	3.085936	-0.047260	0.589630
C	3.621871	-1.254069	0.159443
C	2.414474	0.032953	1.804491
C	3.481556	-2.386789	0.947317
C	2.269541	-1.112652	2.574826
C	2.797902	-2.325452	2.154006
H	-1.767675	-2.567394	1.043962
H	-2.007296	-0.294883	1.713081
H	-4.591296	-2.829581	2.170460
H	-4.736174	-1.133297	2.629653
H	-3.210208	-1.985082	2.866277
H	-5.372328	-2.245478	-0.179668
H	-4.529893	-1.051898	-1.155827
H	-5.484581	-0.537399	0.227220
H	-2.979246	-2.630525	-1.685040
H	-0.157249	-3.885136	-3.151142
H	-0.269391	-2.227847	-3.703624
H	-1.735661	-3.198287	-3.544586
H	0.258015	-1.825030	0.033088
H	0.947350	-1.447017	-1.546472
H	1.027717	-3.081911	-0.934461
H	-1.825696	3.596280	-0.105006
H	-1.654954	2.580879	-1.531452
H	0.657325	0.828874	-0.244808
H	0.017741	5.046446	-0.697655
H	2.458032	5.403859	-0.720871
H	4.003298	3.492886	-0.438857
H	4.147500	-1.303476	-0.786099
H	2.006864	0.971171	2.158495
H	3.903110	-3.323901	0.606798
H	1.742833	-1.048083	3.518472
H	2.681699	-3.212500	2.762578

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	1.339588
O1	C14	1.424247
O2	C10	1.207069
O3	C21	1.366440
O3	C18	1.365990
C4	C6	1.518835
C4	C8	1.508305
C4	C7	1.510745
C4	C5	1.488338
C5	C9	1.482805
C5	H27	1.086868
C5	C6	1.534439
C6	H28	1.083824
C6	C10	1.470958
C7	H31	1.091046
C7	H29	1.092334
C7	H30	1.091917
C8	H33	1.086386
C8	H34	1.091859
C8	H32	1.092500
C9	H35	1.085735
C9	C11	1.335442
C11	C12	1.498233
C11	C13	1.496772
C12	H37	1.093575
C12	H36	1.093679
C12	H38	1.090140
C13	H41	1.093372
C13	H39	1.089119
C13	H40	1.093203
C14	H42	1.091891
C14	H43	1.091726
C14	C15	1.503930
C15	C16	1.390019
C15	C17	1.391692
C16	C18	1.389369
C16	H44	1.083062
C17	H45	1.083289
C17	C19	1.386556
C18	C20	1.387483
C19	H46	1.082315
C19	C20	1.386259
C20	H47	1.082681
C21	C23	1.390389
C21	C22	1.388767
C22	H48	1.082948
C22	C24	1.386899
C23	H49	1.082459
C23	C25	1.388104
C24	H50	1.082516
C24	C26	1.388252
C25	H51	1.082616
C25	C26	1.388214
C26	H52	1.081997

Solvation input


CPCM Dielectric	-0.02498844Eh
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	-1117.86553134	Eh
Nuclear Repulsion	2339.33492993	Eh
Electronic Energy	-3457.20046128	Eh
One Electron Energy	-6168.24533301	Eh
Two Electron Energy	2711.04487173	Eh
Potential Energy	-2230.65652569	Eh
Kinetic Energy	1112.79099435	Eh
Virial Ratio	2.00456019
Dispersion correction	-0.028037119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.38455	15.39405	0.00950
y	-17.09051	16.98144	-0.10907
z	-0.70031	1.75956	1.05925
μ [Debye]			2.70675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86553134	Eh
Final Single Point Energy	-1117.89356846
CPCM Dielectric	-0.02498844	Eh
Nuclear Repulsion	2339.33492993	Eh
Dispersion correction	-0.028037119	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License