Phenothrin_RR_CONF1181_octanol

Title:	Phenothrin_RR_CONF1181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417489
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_CONF1181_octanol
O	-0.752261	-1.069023	0.070855
O	-1.072163	-3.248977	0.431353
O	3.783167	2.117299	-1.292062
C	-3.794174	-2.640613	-1.041360
C	-4.022810	-2.723852	0.436796
C	-2.929918	-1.825386	-0.091356
C	-4.766461	-1.848050	-1.879682
C	-3.231747	-3.840938	-1.760591
C	-5.201974	-2.110818	1.098168
C	-1.515151	-2.155774	0.165277
C	-6.310160	-2.768747	1.449071
C	-7.441756	-2.073069	2.142510
C	-6.523411	-4.228353	1.190388
C	0.649224	-1.205795	0.332143
C	1.225173	0.177249	0.392079
C	2.256516	0.542615	-0.461333
C	0.743844	1.096936	1.321231
C	2.800325	1.819797	-0.391941
C	1.283411	2.371238	1.372179
C	2.309104	2.747734	0.515353
C	4.803221	2.960202	-0.940988
C	5.205357	3.899006	-1.879900
C	5.460303	2.851195	0.278948
C	6.277069	4.733623	-1.594697
C	6.521460	3.700492	0.555244
C	6.934873	4.643871	-0.376160
H	-3.662765	-3.644247	0.888055
H	-3.144853	-0.761948	-0.088441
H	-5.645140	-2.451659	-2.117236
H	-4.306501	-1.548540	-2.823418
H	-5.114188	-0.944450	-1.379680
H	-2.625829	-4.479498	-1.122275
H	-2.620871	-3.539414	-2.614069
H	-4.050736	-4.451445	-2.146370
H	-5.144168	-1.047462	1.313446
H	-7.233375	-1.016953	2.314571
H	-7.652683	-2.535635	3.110550
H	-8.364185	-2.144718	1.560067
H	-5.702768	-4.696071	0.648299
H	-7.435161	-4.384371	0.607786
H	-6.661686	-4.775025	2.127174
H	1.123226	-1.795156	-0.455758
H	0.802906	-1.726432	1.280531
H	2.643193	-0.162788	-1.187746
H	-0.050567	0.820571	2.003511
H	0.903210	3.089491	2.086991
H	2.712251	3.751305	0.562102
H	4.685244	3.971602	-2.826957
H	5.154516	2.111398	1.008217
H	6.590187	5.464392	-2.329282
H	7.031920	3.616895	1.506074
H	7.765167	5.301254	-0.154328

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	1.432180
O1	C10	1.331144
O2	C10	1.209185
O3	C18	1.365542
O3	C21	1.369032
C4	C5	1.498048
C4	C8	1.508111
C4	C6	1.521197
C4	C7	1.508735
C5	H27	1.086459
C5	C9	1.484470
C5	C6	1.510165
C6	C10	1.475325
C6	H28	1.084945
C7	H30	1.091745
C7	H31	1.089683
C7	H29	1.092178
C8	H32	1.087356
C8	H34	1.091919
C8	H33	1.092021
C9	H35	1.086468
C9	C11	1.335694
C11	C13	1.497612
C11	C12	1.498444
C12	H37	1.093416
C12	H36	1.090142
C12	H38	1.093274
C13	H40	1.093186
C13	H41	1.093407
C13	H39	1.089071
C14	C15	1.499373
C14	H42	1.092159
C14	H43	1.092758
C15	C17	1.393135
C15	C16	1.387614
C16	H44	1.083877
C16	C18	1.389870
C17	H45	1.083039
C17	C19	1.384765
C18	C20	1.387641
C19	C20	1.388505
C19	H46	1.082311
C20	H47	1.082528
C21	C22	1.387307
C21	C23	1.389922
C22	C24	1.387982
C22	H48	1.082915
C23	C25	1.386975
C23	H49	1.082884
C24	H50	1.082442
C24	C26	1.387658
C25	H51	1.082421
C25	C26	1.388664
C26	H52	1.082012

Solvation input


CPCM Dielectric	-0.02492947Eh
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	-1117.87014188	Eh
Nuclear Repulsion	2092.66846104	Eh
Electronic Energy	-3210.53860292	Eh
One Electron Energy	-5674.64484772	Eh
Two Electron Energy	2464.10624480	Eh
Potential Energy	-2230.67647488	Eh
Kinetic Energy	1112.80633300	Eh
Virial Ratio	2.00455049
Dispersion correction	-0.022280036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.48828	37.02692	-0.46136
y	-16.63387	17.61169	0.97782
z	1.71092	-1.47009	0.24083
μ [Debye]			2.81553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87014188	Eh
Final Single Point Energy	-1117.89242192
CPCM Dielectric	-0.02492947	Eh
Nuclear Repulsion	2092.66846104	Eh
Dispersion correction	-0.022280036	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License