Phenothrin_RR_CONF390_octanol

Title:	Phenothrin_RR_CONF390_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417381
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_CONF390_octanol
O	-0.081205	-0.779053	1.721612
O	-0.489026	-2.703291	0.659504
O	3.909193	1.695560	-0.804778
C	-2.486263	-0.829330	-0.897327
C	-3.230252	-1.753163	0.021420
C	-2.085331	-0.927010	0.567167
C	-3.127018	0.469811	-1.322397
C	-1.611949	-1.427858	-1.972577
C	-4.605249	-1.468925	0.482871
C	-0.827293	-1.584427	0.965679
C	-5.662874	-2.280503	0.379243
C	-7.006863	-1.858429	0.892512
C	-5.634682	-3.642728	-0.243891
C	1.230335	-1.227128	2.093625
C	2.196604	-1.034509	0.959618
C	2.589898	0.258344	0.623148
C	2.676809	-2.115165	0.229664
C	3.445931	0.462224	-0.449808
C	3.542736	-1.899630	-0.833749
C	3.923282	-0.615683	-1.185992
C	3.151619	2.814459	-0.582585
C	1.825575	2.891864	-0.991927
C	3.776332	3.901709	0.009254
C	1.125087	4.072793	-0.796037
C	3.066867	5.081619	0.187618
C	1.739773	5.170690	-0.207161
H	-2.989418	-2.801390	-0.121601
H	-2.355998	-0.064175	1.166728
H	-2.366103	1.179476	-1.654225
H	-3.694414	0.948217	-0.524746
H	-3.808906	0.302318	-2.159379
H	-0.758224	-0.781846	-2.190113
H	-2.187732	-1.529502	-2.894957
H	-1.229521	-2.414764	-1.721151
H	-4.760237	-0.499778	0.948962
H	-6.987579	-0.861148	1.332915
H	-7.375338	-2.554338	1.651665
H	-7.751504	-1.857269	0.091069
H	-6.299118	-3.680314	-1.111719
H	-6.003261	-4.397150	0.456164
H	-4.646734	-3.954236	-0.577300
H	1.208065	-2.264783	2.429305
H	1.501519	-0.604355	2.945388
H	2.231276	1.095996	1.210290
H	2.377954	-3.122335	0.489403
H	3.917232	-2.739817	-1.403983
H	4.593354	-0.445997	-2.019492
H	1.341343	2.044760	-1.462440
H	4.810764	3.827176	0.320806
H	0.092394	4.134339	-1.114700
H	3.555961	5.931904	0.645482
H	1.189066	6.090834	-0.062111

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	1.435027
O1	C10	1.332933
O2	C10	1.208315
O3	C21	1.369388
O3	C18	1.364453
C4	C7	1.509642
C4	C8	1.509577
C4	C6	1.521522
C4	C5	1.500361
C5	H27	1.085005
C5	C9	1.477953
C5	C6	1.513675
C6	H28	1.084997
C6	C10	1.474337
C7	H30	1.089522
C7	H29	1.092120
C7	H31	1.092504
C8	H33	1.092082
C8	H32	1.092474
C8	H34	1.087865
C9	H35	1.086512
C9	C11	1.337149
C11	C12	1.499299
C11	C13	1.498248
C12	H38	1.093985
C12	H37	1.093790
C12	H36	1.090365
C13	H39	1.093624
C13	H41	1.088228
C13	H40	1.093197
C14	H43	1.089444
C14	H42	1.090828
C14	C15	1.502248
C15	C16	1.392609
C15	C17	1.389693
C16	H44	1.083977
C16	C18	1.387658
C17	H45	1.082206
C17	C19	1.388212
C18	C20	1.389861
C19	H46	1.082279
C19	C20	1.384706
C20	H47	1.082826
C21	C22	1.389944
C21	C23	1.386597
C22	C24	1.386957
C22	H48	1.083258
C23	H49	1.082899
C23	C25	1.388287
C24	C26	1.389241
C24	H50	1.082492
C25	C26	1.387430
C25	H51	1.082514
C26	H52	1.082120

Solvation input


CPCM Dielectric	-0.02483835Eh
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	-1117.87046270	Eh
Nuclear Repulsion	2224.83333514	Eh
Electronic Energy	-3342.70379783	Eh
One Electron Energy	-5939.20826815	Eh
Two Electron Energy	2596.50447031	Eh
Potential Energy	-2230.66848386	Eh
Kinetic Energy	1112.79802116	Eh
Virial Ratio	2.00455828
Dispersion correction	-0.023871206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.59845	32.82867	-0.76978
y	-7.91936	8.79062	0.87127
z	-4.62585	4.79813	0.17229
μ [Debye]			2.98740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8704627	Eh
Final Single Point Energy	-1117.8943339
CPCM Dielectric	-0.02483835	Eh
Nuclear Repulsion	2224.83333514	Eh
Dispersion correction	-0.023871206	Eh

Report data

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