Phenothrin_RS_CONF864_octanol

Title:	Phenothrin_RS_CONF864_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405899
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_CONF864_octanol
O	-1.609714	1.140713	-0.992398
O	-1.971427	1.067145	1.209359
O	2.993979	-1.153428	-1.200371
C	-3.475776	-1.592639	0.573563
C	-4.507703	-0.521178	0.522704
C	-3.212649	-0.356446	-0.271536
C	-3.737970	-2.851083	-0.220074
C	-2.696575	-1.852428	1.839022
C	-4.839335	0.325149	1.696858
C	-2.222964	0.667265	0.098135
C	-5.288015	1.580821	1.634107
C	-5.635784	2.348473	2.872311
C	-5.450196	2.333810	0.350335
C	-0.569227	2.103828	-0.799262
C	0.676315	1.470749	-0.246071
C	1.316825	0.471120	-0.972756
C	1.195869	1.864531	0.980039
C	2.454586	-0.135314	-0.464645
C	2.341122	1.256730	1.476160
C	2.973015	0.247328	0.767814
C	4.349130	-1.288438	-1.314918
C	4.844928	-2.583662	-1.383084
C	5.204044	-0.197535	-1.422733
C	6.205939	-2.787375	-1.557005
C	6.564456	-0.417635	-1.585670
C	7.073257	-1.707713	-1.651551
H	-5.351365	-0.728953	-0.131177
H	-3.305578	-0.506294	-1.340946
H	-4.309909	-3.567044	0.374074
H	-2.802566	-3.334253	-0.509694
H	-4.304385	-2.650289	-1.130544
H	-2.547216	-0.972187	2.457604
H	-1.712898	-2.265048	1.606391
H	-3.224283	-2.592100	2.445056
H	-4.735213	-0.135353	2.675300
H	-5.479360	1.762339	3.778063
H	-6.679834	2.672831	2.856489
H	-5.032157	3.256667	2.951287
H	-6.466551	2.724592	0.252694
H	-5.238676	1.732559	-0.532257
H	-4.785224	3.201964	0.328675
H	-0.910274	2.923803	-0.164285
H	-0.386700	2.509054	-1.794489
H	0.931671	0.157196	-1.936459
H	0.703789	2.640582	1.552376
H	2.739166	1.558624	2.436260
H	3.853766	-0.233089	1.175033
H	4.166790	-3.424247	-1.303676
H	4.822338	0.815130	-1.387305
H	6.587966	-3.798711	-1.610875
H	7.229456	0.432495	-1.667976
H	8.135348	-1.869629	-1.779919

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	1.430911
O1	C10	1.337719
O2	C10	1.207474
O3	C18	1.367038
O3	C21	1.366669
C4	C8	1.508652
C4	C5	1.488452
C4	C7	1.510724
C4	C6	1.520395
C5	H27	1.087426
C5	C6	1.528110
C5	C9	1.484886
C6	H28	1.083849
C6	C10	1.471094
C7	H29	1.092120
C7	H31	1.090917
C7	H30	1.091931
C8	H32	1.086175
C8	H33	1.091784
C8	H34	1.092185
C9	H35	1.086394
C9	C11	1.334902
C11	C12	1.497792
C11	C13	1.497119
C12	H36	1.090141
C12	H37	1.093389
C12	H38	1.093352
C13	H41	1.093777
C13	H39	1.093262
C13	H40	1.088674
C14	H42	1.091727
C14	H43	1.089955
C14	C15	1.502726
C15	C16	1.391971
C15	C17	1.388649
C16	H44	1.084258
C16	C18	1.385799
C17	C19	1.388223
C17	H45	1.082574
C18	C20	1.390733
C19	H46	1.082299
C19	C20	1.385617
C20	H47	1.082751
C21	C22	1.388549
C21	C23	1.390170
C22	H48	1.082940
C22	C24	1.387119
C23	C25	1.387701
C23	H49	1.082795
C24	H50	1.082426
C24	C26	1.388110
C25	C26	1.388352
C25	H51	1.082460
C26	H52	1.082004

Solvation input


CPCM Dielectric	-0.02592970Eh
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	-1117.86629264	Eh
Nuclear Repulsion	2208.09817348	Eh
Electronic Energy	-3325.96446612	Eh
One Electron Energy	-5906.46945410	Eh
Two Electron Energy	2580.50498798	Eh
Potential Energy	-2230.67752555	Eh
Kinetic Energy	1112.81123290	Eh
Virial Ratio	2.00454260
Dispersion correction	-0.024242965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.72730	26.82156	0.09426
y	0.46703	-0.30316	0.16386
z	8.64205	-9.20336	-0.56131
μ [Debye]			1.50547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86629264	Eh
Final Single Point Energy	-1117.89053561
CPCM Dielectric	-0.0259297	Eh
Nuclear Repulsion	2208.09817348	Eh
Dispersion correction	-0.024242965	Eh

Report data

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