Phenothrin_RR_CONF175_octanol

Title:	Phenothrin_RR_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410639
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_CONF175_octanol
O	0.138649	-2.025179	-1.700032
O	-0.616253	-0.062172	-0.946269
O	3.903737	1.734250	0.761169
C	-2.328398	-2.122257	0.774189
C	-3.184819	-1.345620	-0.185621
C	-1.946739	-2.038174	-0.695244
C	-2.809236	-3.467661	1.257521
C	-1.532675	-1.368873	1.811371
C	-4.514847	-1.834066	-0.617073
C	-0.772288	-1.248281	-1.113131
C	-5.686587	-1.254872	-0.339280
C	-6.973361	-1.836808	-0.841509
C	-5.834130	-0.000402	0.467736
C	1.392629	-1.427990	-2.044088
C	2.198971	-1.103195	-0.817714
C	2.671590	0.185853	-0.618739
C	2.463967	-2.091647	0.127101
C	3.390503	0.488632	0.531212
C	3.193257	-1.781471	1.263639
C	3.653293	-0.489623	1.477960
C	3.176394	2.856547	0.477477
C	1.792947	2.913756	0.605591
C	3.897581	3.983877	0.104361
C	1.137977	4.109225	0.345267
C	3.229255	5.173901	-0.141168
C	1.847217	5.242608	-0.028110
H	-3.087086	-0.268483	-0.094869
H	-2.090757	-2.956612	-1.255270
H	-3.324055	-4.036044	0.484053
H	-3.500744	-3.347215	2.094097
H	-1.971235	-4.073115	1.608077
H	-2.113802	-1.287788	2.732531
H	-1.273766	-0.357428	1.504314
H	-0.606525	-1.894268	2.054851
H	-4.525689	-2.745346	-1.208778
H	-7.627258	-2.117357	-0.011296
H	-6.813526	-2.722736	-1.456455
H	-7.529390	-1.109217	-1.439029
H	-6.608436	-0.123180	1.229394
H	-6.154417	0.834094	-0.163667
H	-4.919008	0.300191	0.976604
H	1.243035	-0.543228	-2.665682
H	1.894939	-2.180460	-2.651576
H	2.465251	0.951816	-1.356925
H	2.103591	-3.101932	-0.023317
H	3.401015	-2.548532	1.998296
H	4.214085	-0.241934	2.370542
H	1.222377	2.042526	0.902536
H	4.975238	3.926393	0.012108
H	0.060570	4.150413	0.441978
H	3.795963	6.049885	-0.429890
H	1.327481	6.170478	-0.227611

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	1.430900
O1	C10	1.333353
O2	C10	1.207909
O3	C18	1.366694
O3	C21	1.367136
C4	C8	1.508810
C4	C7	1.508286
C4	C6	1.520515
C4	C5	1.502617
C5	H27	1.085363
C5	C9	1.481116
C5	C6	1.507378
C6	H28	1.085310
C6	C10	1.475770
C7	H30	1.092039
C7	H29	1.089197
C7	H31	1.091655
C8	H33	1.088273
C8	H32	1.092163
C8	H34	1.092280
C9	H35	1.086583
C9	C11	1.336267
C11	C13	1.498913
C11	C12	1.498890
C12	H36	1.093409
C12	H37	1.090218
C12	H38	1.093429
C13	H41	1.089381
C13	H39	1.093045
C13	H40	1.094366
C14	H43	1.089756
C14	H42	1.091587
C14	C15	1.503221
C15	C16	1.387301
C15	C17	1.392816
C16	C18	1.389568
C16	H44	1.083602
C17	H45	1.083131
C17	C19	1.385565
C18	C20	1.386497
C19	H46	1.082251
C19	C20	1.387962
C20	H47	1.082839
C21	C23	1.389316
C21	C22	1.390544
C22	C24	1.387768
C22	H48	1.082944
C23	C25	1.386759
C23	H49	1.083125
C24	H50	1.082523
C24	C26	1.388160
C25	H51	1.082528
C25	C26	1.388356
C26	H52	1.082067

Solvation input


CPCM Dielectric	-0.02468314Eh
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	-1117.86986152	Eh
Nuclear Repulsion	2233.50940790	Eh
Electronic Energy	-3351.37926942	Eh
One Electron Energy	-5956.92509069	Eh
Two Electron Energy	2605.54582127	Eh
Potential Energy	-2230.67469919	Eh
Kinetic Energy	1112.80483767	Eh
Virial Ratio	2.00455158
Dispersion correction	-0.024667807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24369	32.56698	-0.67672
y	-10.64957	9.69991	-0.94967
z	5.27449	-5.30600	-0.03151
μ [Debye]			2.96510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86986152	Eh
Final Single Point Energy	-1117.89452933
CPCM Dielectric	-0.02468314	Eh
Nuclear Repulsion	2233.5094079	Eh
Dispersion correction	-0.024667807	Eh

Report data

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