Phenothrin_RR_CONF119_octanol

Title:	Phenothrin_RR_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417487
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_CONF119_octanol
O	0.434047	-2.724306	0.066313
O	-0.242868	-1.208227	1.566117
O	2.954176	2.184704	0.172190
C	-3.106050	-2.073668	0.625829
C	-2.698854	-0.815920	-0.061402
C	-1.766253	-2.015218	-0.091597
C	-4.138912	-2.956941	-0.031976
C	-3.168760	-2.108394	2.132921
C	-3.358694	-0.338655	-1.304864
C	-0.479300	-1.922913	0.619919
C	-2.740324	0.208494	-2.354821
C	-3.510517	0.686249	-3.548508
C	-1.257193	0.396357	-2.441959
C	1.804518	-2.580013	0.473546
C	2.415753	-1.415831	-0.252646
C	2.467072	-0.163566	0.346973
C	2.852259	-1.566516	-1.566885
C	2.905996	0.934499	-0.381156
C	3.325572	-0.470502	-2.271490
C	3.340416	0.789813	-1.690134
C	1.909621	2.607013	0.951525
C	0.586512	2.334193	0.621922
C	2.217089	3.364911	2.072378
C	-0.428198	2.816662	1.434824
C	1.190132	3.851187	2.869787
C	-0.134177	3.573538	2.561412
H	-2.362997	-0.028959	0.611107
H	-1.721348	-2.563393	-1.025869
H	-4.032323	-3.989893	0.305369
H	-4.060065	-2.956318	-1.119664
H	-5.148103	-2.629217	0.227484
H	-2.923090	-3.101963	2.514118
H	-4.182670	-1.873574	2.463662
H	-2.500307	-1.392863	2.605930
H	-4.442620	-0.417065	-1.332501
H	-4.583498	0.527986	-3.439678
H	-3.184348	0.171589	-4.456437
H	-3.343148	1.752481	-3.722766
H	-1.012666	1.452445	-2.586234
H	-0.849294	-0.131845	-3.308551
H	-0.723411	0.049885	-1.558874
H	2.280908	-3.516289	0.186183
H	1.885848	-2.476873	1.556104
H	2.149067	-0.043293	1.374748
H	2.822628	-2.541358	-2.038571
H	3.671153	-0.590683	-3.290257
H	3.687590	1.652450	-2.245020
H	0.342271	1.755185	-0.259850
H	3.251500	3.572070	2.317007
H	-1.457621	2.601208	1.177658
H	1.431623	4.442321	3.743812
H	-0.931313	3.945779	3.191293

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	C10	1.335258
O1	C14	1.436959
O2	C10	1.209118
O3	C18	1.368037
O3	C21	1.369965
C4	C8	1.508796
C4	C5	1.489975
C4	C7	1.509862
C4	C6	1.520912
C5	C9	1.486394
C5	C6	1.519530
C5	H27	1.088290
C6	C10	1.473439
C6	H28	1.084148
C7	H31	1.092332
C7	H30	1.090542
C7	H29	1.091857
C8	H33	1.092036
C8	H34	1.087452
C8	H32	1.092174
C9	C11	1.335726
C9	H35	1.087110
C11	C13	1.497519
C11	C12	1.498778
C12	H37	1.093433
C12	H38	1.093265
C12	H36	1.090036
C13	H41	1.088488
C13	H39	1.093586
C13	H40	1.093783
C14	H42	1.089099
C14	H43	1.090497
C14	C15	1.502093
C15	C17	1.393007
C15	C16	1.389368
C16	H44	1.082550
C16	C18	1.388731
C17	C19	1.386268
C17	H45	1.083366
C18	C20	1.386751
C19	C20	1.388016
C19	H46	1.082477
C20	H47	1.082853
C21	C22	1.390571
C21	C23	1.387536
C22	C24	1.386803
C22	H48	1.082786
C23	H49	1.082942
C23	C25	1.388152
C24	C26	1.388708
C24	H50	1.082713
C25	H51	1.082440
C25	C26	1.387796
C26	H52	1.082007

Solvation input


CPCM Dielectric	-0.02378206Eh
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	-1117.86726129	Eh
Nuclear Repulsion	2346.22163102	Eh
Electronic Energy	-3464.08889230	Eh
One Electron Energy	-6182.31775621	Eh
Two Electron Energy	2718.22886391	Eh
Potential Energy	-2230.66576736	Eh
Kinetic Energy	1112.79850607	Eh
Virial Ratio	2.00455496
Dispersion correction	-0.028149395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.48789	23.94685	-0.54104
y	-6.19531	5.50937	-0.68594
z	-7.94756	7.02821	-0.91936
μ [Debye]			3.22363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86726129	Eh
Final Single Point Energy	-1117.89541068
CPCM Dielectric	-0.02378206	Eh
Nuclear Repulsion	2346.22163102	Eh
Dispersion correction	-0.028149395	Eh

Report data

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