Phenothrin_RR_CONF77_octanol

Title:	Phenothrin_RR_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417303
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_CONF77_octanol
O	0.467443	-2.453312	-0.297016
O	-0.348041	-1.114572	-1.898288
O	3.257537	1.608417	1.109956
C	-2.218036	-0.299636	0.523128
C	-2.980939	-1.110473	-0.480070
C	-1.664489	-1.632294	0.033650
C	-2.692908	-0.278535	1.954451
C	-1.593136	1.001157	0.083258
C	-4.231421	-1.834211	-0.131771
C	-0.480122	-1.684694	-0.842105
C	-5.461118	-1.328379	-0.256669
C	-6.677051	-2.132164	0.090946
C	-5.732952	0.059944	-0.748026
C	1.717160	-2.607570	-0.961926
C	2.776639	-1.704120	-0.391586
C	2.475670	-0.437626	0.096910
C	4.095161	-2.148261	-0.383127
C	3.496130	0.377329	0.570543
C	5.103290	-1.327767	0.099308
C	4.813662	-0.058489	0.573790
C	2.256711	2.410889	0.635900
C	1.998143	2.559292	-0.721825
C	1.543548	3.142667	1.575513
C	1.013589	3.447889	-1.129608
C	0.570858	4.036980	1.151830
C	0.297114	4.190172	-0.200147
H	-2.941538	-0.711426	-1.490343
H	-1.715186	-2.432884	0.764450
H	-1.876917	-0.003336	2.625764
H	-3.081719	-1.242049	2.282986
H	-3.488882	0.458628	2.083334
H	-0.682664	1.212711	0.648975
H	-2.288428	1.822177	0.270526
H	-1.345907	1.021864	-0.975847
H	-4.125811	-2.848726	0.242733
H	-6.424694	-3.136261	0.432054
H	-7.344668	-2.227114	-0.769615
H	-7.258148	-1.644550	0.878380
H	-6.340993	0.611161	-0.025913
H	-6.307209	0.038904	-1.678393
H	-4.827994	0.638274	-0.928402
H	1.611561	-2.438747	-2.035640
H	2.004137	-3.649833	-0.822500
H	1.456236	-0.074082	0.120137
H	4.333364	-3.139776	-0.748835
H	6.126989	-1.678939	0.106736
H	5.597553	0.585371	0.952107
H	2.558579	1.998498	-1.459420
H	1.757551	3.018266	2.629878
H	0.812684	3.563631	-2.186917
H	0.020378	4.609722	1.887167
H	-0.465593	4.884165	-0.527875

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	1.423971
O1	C10	1.336329
O2	C10	1.207480
O3	C18	1.365090
O3	C21	1.367605
C4	C8	1.508658
C4	C7	1.508189
C4	C6	1.523805
C4	C5	1.498627
C5	C6	1.506402
C5	H27	1.086942
C5	C9	1.486208
C6	H28	1.085165
C6	C10	1.473912
C7	H31	1.092518
C7	H29	1.091896
C7	H30	1.089710
C8	H33	1.092050
C8	H32	1.092589
C8	H34	1.087775
C9	C11	1.335522
C9	H35	1.086576
C11	C12	1.498466
C11	C13	1.497587
C12	H38	1.093386
C12	H36	1.090069
C12	H37	1.093295
C13	H41	1.089013
C13	H39	1.093161
C13	H40	1.093525
C14	C15	1.504661
C14	H42	1.092023
C14	H43	1.090003
C15	C17	1.391342
C15	C16	1.390402
C16	C18	1.389179
C16	H44	1.082566
C17	H45	1.083321
C17	C19	1.386462
C18	C20	1.387746
C19	C20	1.385671
C19	H46	1.082283
C20	H47	1.082665
C21	C22	1.390071
C21	C23	1.388155
C22	H48	1.082878
C22	C24	1.387530
C23	H49	1.083032
C23	C25	1.387598
C24	H50	1.082433
C24	C26	1.388603
C25	H51	1.082489
C25	C26	1.387892
C26	H52	1.082014

Solvation input


CPCM Dielectric	-0.02433743Eh
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	-1117.86907371	Eh
Nuclear Repulsion	2288.92392442	Eh
Electronic Energy	-3406.79299813	Eh
One Electron Energy	-6067.44590948	Eh
Two Electron Energy	2660.65291135	Eh
Potential Energy	-2230.66556594	Eh
Kinetic Energy	1112.79649223	Eh
Virial Ratio	2.00455841
Dispersion correction	-0.027218942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.11290	31.52011	-0.59279
y	-0.71918	0.40696	-0.31222
z	2.21291	-1.74914	0.46377
μ [Debye]			2.07116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86907371	Eh
Final Single Point Energy	-1117.89629265
CPCM Dielectric	-0.02433743	Eh
Nuclear Repulsion	2288.92392442	Eh
Dispersion correction	-0.027218942	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License