Phenothrin_RS_CONF303_octanol

Title:	Phenothrin_RS_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416962
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_CONF303_octanol
O	-1.949742	1.468298	-2.058878
O	-0.987754	-0.493865	-1.604327
O	3.303541	0.985168	0.047173
C	-3.466743	-1.251594	0.022206
C	-2.996856	-0.074042	0.822462
C	-3.145945	0.036941	-0.692971
C	-4.942404	-1.569181	0.103517
C	-2.616603	-2.491726	-0.120309
C	-1.659927	0.036203	1.465814
C	-1.923249	0.259341	-1.488995
C	-1.257081	-0.658846	2.532732
C	0.081559	-0.414045	3.160952
C	-2.085096	-1.715142	3.195904
C	-0.718277	1.966585	-2.603579
C	0.236039	2.277596	-1.485161
C	1.374322	1.507625	-1.293523
C	-0.072928	3.288959	-0.578422
C	2.172711	1.721264	-0.177368
C	0.745785	3.512766	0.516280
C	1.864794	2.719846	0.733572
C	3.279573	-0.375968	-0.079350
C	2.144634	-1.140868	0.166304
C	4.479492	-0.986490	-0.422409
C	2.221240	-2.522208	0.055970
C	4.541886	-2.368607	-0.518599
C	3.413882	-3.143994	-0.286124
H	-3.784263	0.456381	1.353547
H	-3.993209	0.627168	-1.024856
H	-5.152300	-2.200986	0.969463
H	-5.277305	-2.106294	-0.786490
H	-5.552562	-0.669249	0.195746
H	-2.732837	-2.934421	-1.111272
H	-2.949769	-3.237087	0.604364
H	-1.557331	-2.322914	0.049671
H	-0.990963	0.801572	1.077956
H	0.632869	0.384240	2.663520
H	0.699413	-1.315729	3.138868
H	-0.026338	-0.140857	4.214164
H	-3.065725	-1.842334	2.740718
H	-2.236666	-1.475004	4.251840
H	-1.573399	-2.680883	3.172213
H	-1.003188	2.867316	-3.145829
H	-0.290117	1.262788	-3.319207
H	1.620431	0.726074	-2.001906
H	-0.956473	3.898315	-0.725408
H	0.506097	4.299698	1.219553
H	2.496006	2.877031	1.599237
H	1.205232	-0.679376	0.441661
H	5.357959	-0.380872	-0.607838
H	1.333810	-3.113300	0.243613
H	5.479740	-2.839079	-0.784906
H	3.463983	-4.221539	-0.370360

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	1.336804
O1	C14	1.435791
O2	C10	1.206554
O3	C21	1.367214
O3	C18	1.367857
C4	C7	1.511638
C4	C8	1.510290
C4	C5	1.499277
C4	C6	1.508215
C5	C9	1.487762
C5	H27	1.087846
C5	C6	1.526788
C6	H28	1.084607
C6	C10	1.475839
C7	H31	1.091181
C7	H30	1.092136
C7	H29	1.092290
C8	H32	1.091557
C8	H34	1.086024
C8	H33	1.091656
C9	C11	1.335549
C9	H35	1.087996
C11	C13	1.497053
C11	C12	1.498848
C12	H37	1.093282
C12	H36	1.090248
C12	H38	1.093402
C13	H40	1.093454
C13	H41	1.093184
C13	H39	1.088580
C14	H43	1.091226
C14	H42	1.089278
C14	C15	1.502766
C15	C17	1.393015
C15	C16	1.387541
C16	H44	1.083143
C16	C18	1.388837
C17	C19	1.385191
C17	H45	1.083315
C18	C20	1.386287
C19	C20	1.388567
C19	H46	1.082269
C20	H47	1.082826
C21	C23	1.389328
C21	C22	1.390505
C22	C24	1.387855
C22	H48	1.082253
C23	C25	1.386864
C23	H49	1.082987
C24	H50	1.082650
C24	C26	1.387819
C25	H51	1.082513
C25	C26	1.388403
C26	H52	1.081993

Solvation input


CPCM Dielectric	-0.02369847Eh
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	-1117.86230465	Eh
Nuclear Repulsion	2392.06399654	Eh
Electronic Energy	-3509.92630119	Eh
One Electron Energy	-6274.30198626	Eh
Two Electron Energy	2764.37568507	Eh
Potential Energy	-2230.66875104	Eh
Kinetic Energy	1112.80644639	Eh
Virial Ratio	2.00454334
Dispersion correction	-0.031156973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72536	16.62063	-1.10472
y	-13.11186	13.41834	0.30648
z	13.64464	-13.20020	0.44444
μ [Debye]			3.12535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86230465	Eh
Final Single Point Energy	-1117.89346162
CPCM Dielectric	-0.02369847	Eh
Nuclear Repulsion	2392.06399654	Eh
Dispersion correction	-0.031156973	Eh

Report data

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