Phenothrin_RR_CONF506_octanol

Title:	Phenothrin_RR_CONF506_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410538
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_RR_CONF506_octanol
O	-0.247438	-2.144768	-1.402063
O	-1.566036	-0.352713	-1.207362
O	2.769415	2.868229	-0.494259
C	-2.906575	-2.285263	0.922207
C	-3.786985	-2.125278	-0.281742
C	-2.338540	-2.499080	-0.474007
C	-3.047758	-3.524723	1.770587
C	-2.536660	-1.058636	1.718691
C	-4.836374	-3.114954	-0.629653
C	-1.385609	-1.537157	-1.057369
C	-6.150268	-2.936461	-0.466255
C	-7.133964	-3.990100	-0.874783
C	-6.756513	-1.697823	0.118661
C	0.814901	-1.325571	-1.886275
C	1.421298	-0.477142	-0.802724
C	1.845901	0.809362	-1.103756
C	1.601183	-0.975520	0.484765
C	2.437821	1.597050	-0.125496
C	2.180527	-0.174316	1.456836
C	2.599090	1.116661	1.167561
C	3.844046	3.509190	0.056362
C	5.058145	2.870852	0.280854
C	3.696966	4.863461	0.322237
C	6.123709	3.602140	0.785976
C	4.775547	5.584673	0.814292
C	5.990365	4.958061	1.054484
H	-4.019717	-1.092618	-0.524750
H	-2.136429	-3.536012	-0.722398
H	-2.134183	-3.708096	2.340033
H	-3.253954	-4.418765	1.182115
H	-3.864757	-3.406579	2.486584
H	-1.543589	-1.160678	2.162968
H	-3.248259	-0.926743	2.536967
H	-2.548306	-0.142880	1.130504
H	-4.496505	-4.055938	-1.053557
H	-7.843258	-3.602248	-1.611287
H	-7.730163	-4.323421	-0.020934
H	-6.647791	-4.864804	-1.307224
H	-7.348558	-1.161952	-0.629004
H	-6.020256	-1.003541	0.521200
H	-7.445605	-1.954078	0.927884
H	0.481231	-0.709737	-2.724600
H	1.550969	-2.032184	-2.272216
H	1.706249	1.211720	-2.100626
H	1.287039	-1.980033	0.738611
H	2.307861	-0.556380	2.461563
H	3.035530	1.730655	1.944743
H	5.181635	1.817483	0.062435
H	2.746690	5.348938	0.137587
H	7.068581	3.104328	0.962940
H	4.659046	6.641633	1.016837
H	6.827687	5.521721	1.444356

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	1.426222
O1	C10	1.335454
O2	C10	1.207460
O3	C21	1.367058
O3	C18	1.364491
C4	C8	1.508588
C4	C5	1.500070
C4	C6	1.522431
C4	C7	1.508623
C5	H27	1.086096
C5	C6	1.508206
C5	C9	1.483819
C6	H28	1.085253
C6	C10	1.474342
C7	H30	1.090012
C7	H29	1.092023
C7	H31	1.092747
C8	H34	1.088443
C8	H32	1.092696
C8	H33	1.092403
C9	H35	1.086580
C9	C11	1.335993
C11	C12	1.498235
C11	C13	1.497960
C12	H36	1.093602
C12	H38	1.090173
C12	H37	1.093441
C13	H40	1.089100
C13	H39	1.093928
C13	H41	1.093323
C14	H43	1.090893
C14	H42	1.092417
C14	C15	1.503872
C15	C16	1.387804
C15	C17	1.392253
C16	C18	1.388458
C16	H44	1.084041
C17	C19	1.386539
C17	H45	1.082668
C18	C20	1.388804
C19	C20	1.387623
C19	H46	1.082434
C20	H47	1.082349
C21	C22	1.389931
C21	C23	1.387938
C22	C24	1.387572
C22	H48	1.082840
C23	H49	1.082963
C23	C25	1.387661
C24	C26	1.388668
C24	H50	1.082551
C25	C26	1.387846
C25	H51	1.082479
C26	H52	1.082045

Solvation input


CPCM Dielectric	-0.02615988Eh
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	-1117.86979720	Eh
Nuclear Repulsion	2156.43822178	Eh
Electronic Energy	-3274.30801897	Eh
One Electron Energy	-5802.71021700	Eh
Two Electron Energy	2528.40219802	Eh
Potential Energy	-2230.66637370	Eh
Kinetic Energy	1112.79657650	Eh
Virial Ratio	2.00455898
Dispersion correction	-0.023755559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.32968	31.64154	0.31186
y	-18.12002	17.07132	-1.04870
z	8.58316	-7.84430	0.73887
μ [Debye]			3.35570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8697972	Eh
Final Single Point Energy	-1117.89355276
CPCM Dielectric	-0.02615988	Eh
Nuclear Repulsion	2156.43822178	Eh
Dispersion correction	-0.023755559	Eh

Report data

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