Phenothrin_RR_CONF53_octanol

Title:	Phenothrin_RR_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461832
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_RR_CONF53_octanol
O	0.357049	-2.013871	1.036690
O	-0.413498	-2.144704	-1.062706
O	3.377111	1.665804	-0.866745
C	-2.168136	0.247806	0.087395
C	-3.004220	-0.975399	-0.147656
C	-1.722638	-1.093719	0.647429
C	-2.604371	1.275180	1.103047
C	-1.440766	0.855755	-1.086653
C	-4.289958	-1.208082	0.539652
C	-0.559309	-1.804716	0.086571
C	-5.426424	-1.634904	-0.020645
C	-6.654368	-1.857106	0.810820
C	-5.596797	-1.944967	-1.477304
C	1.571167	-2.673584	0.702350
C	2.688123	-1.718724	0.372200
C	2.458392	-0.420218	-0.065591
C	3.995764	-2.183807	0.487327
C	3.536512	0.400864	-0.378720
C	5.059782	-1.358966	0.161078
C	4.840404	-0.058725	-0.266964
C	2.312784	2.441029	-0.494908
C	1.927898	2.577750	0.833714
C	1.668040	3.153328	-1.496161
C	0.882280	3.432992	1.150213
C	0.632466	4.015314	-1.163126
C	0.230317	4.153707	0.157641
H	-2.933823	-1.366733	-1.156748
H	-1.827961	-1.188723	1.722963
H	-1.750794	1.874859	1.425615
H	-3.048956	0.834567	1.994511
H	-3.338562	1.956371	0.667549
H	-1.231344	0.140912	-1.880108
H	-0.493042	1.299157	-0.773910
H	-2.046210	1.653692	-1.521364
H	-4.296455	-1.025067	1.610485
H	-6.481640	-1.652222	1.867530
H	-7.006663	-2.888791	0.722648
H	-7.478317	-1.222039	0.474190
H	-6.495492	-1.460693	-1.869666
H	-5.735692	-3.020254	-1.629427
H	-4.757802	-1.629288	-2.096406
H	1.419923	-3.377630	-0.119065
H	1.838289	-3.258110	1.583201
H	1.452887	-0.033637	-0.170689
H	4.181524	-3.192753	0.836127
H	6.074092	-1.724694	0.255397
H	5.669083	0.592726	-0.513996
H	2.438598	2.032122	1.617556
H	1.980693	3.037729	-2.526504
H	0.582876	3.541859	2.184773
H	0.132834	4.572206	-1.945370
H	-0.583076	4.819852	0.413599

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	1.421649
O1	C10	1.336482
O2	C10	1.207348
O3	C18	1.365156
O3	C21	1.368221
C4	C6	1.520459
C4	C8	1.508992
C4	C5	1.500172
C4	C7	1.509088
C5	C6	1.512816
C5	H27	1.084603
C5	C9	1.476366
C6	C10	1.474250
C6	H28	1.084847
C7	H30	1.089268
C7	H29	1.091906
C7	H31	1.092115
C8	H33	1.092060
C8	H32	1.088315
C8	H34	1.091897
C9	C11	1.337036
C9	H35	1.086379
C11	C13	1.499007
C11	C12	1.499518
C12	H36	1.090160
C12	H38	1.093399
C12	H37	1.093737
C13	H39	1.093674
C13	H40	1.094840
C13	H41	1.089428
C14	C15	1.506103
C14	H43	1.090378
C14	H42	1.092373
C15	C17	1.392653
C15	C16	1.389444
C16	C18	1.390888
C16	H44	1.082373
C17	H45	1.083578
C17	C19	1.385256
C18	C20	1.387028
C19	C20	1.386353
C19	H46	1.082348
C20	H47	1.082646
C21	C22	1.389988
C21	C23	1.387650
C22	C24	1.387418
C22	H48	1.083020
C23	H49	1.082923
C23	C25	1.387929
C24	C26	1.389131
C24	H50	1.082501
C25	H51	1.082435
C25	C26	1.387552
C26	H52	1.082068

Solvation input


CPCM Dielectric	-0.02547408Eh
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	-1117.86987152	Eh
Nuclear Repulsion	2293.33676919	Eh
Electronic Energy	-3411.20664071	Eh
One Electron Energy	-6076.11549763	Eh
Two Electron Energy	2664.90885692	Eh
Potential Energy	-2230.65693126	Eh
Kinetic Energy	1112.78705973	Eh
Virial Ratio	2.00456764
Dispersion correction	-0.027181836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.54085	30.94535	-0.59550
y	-0.88257	1.07213	0.18956
z	1.54700	-0.42431	1.12269
μ [Debye]			3.26598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86987152	Eh
Final Single Point Energy	-1117.89705336
CPCM Dielectric	-0.02547408	Eh
Nuclear Repulsion	2293.33676919	Eh
Dispersion correction	-0.027181836	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License