Phenothrin_RR_CONF109_octanol

Title:	Phenothrin_RR_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461682
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF109_octanol
O	0.742030	-2.209544	-1.153725
O	0.034563	-2.643033	0.925025
O	2.761158	2.008713	0.749329
C	-2.796346	-2.156743	-0.417220
C	-2.365468	-0.943229	0.347581
C	-1.416389	-1.564152	-0.651362
C	-3.774911	-1.984726	-1.552223
C	-2.961353	-3.460178	0.322530
C	-2.902713	0.413537	0.074032
C	-0.173520	-2.199455	-0.178250
C	-3.876386	1.006858	0.769471
C	-4.330258	2.396096	0.441133
C	-4.588339	0.358365	1.916209
C	2.063313	-2.626185	-0.847662
C	2.899682	-1.517334	-0.262495
C	2.390411	-0.242791	-0.050132
C	4.229170	-1.789562	0.047400
C	3.210866	0.750827	0.473575
C	5.036570	-0.789751	0.565768
C	4.537844	0.486182	0.780929
C	1.631586	2.490227	0.138504
C	1.557057	2.603885	-1.244115
C	0.586969	2.916372	0.944292
C	0.417944	3.148203	-1.818026
C	-0.543511	3.469732	0.357896
C	-0.634454	3.583324	-1.022084
H	-2.112150	-1.144855	1.384698
H	-1.309388	-1.034519	-1.592172
H	-4.798329	-1.954533	-1.171893
H	-3.707558	-2.820150	-2.251972
H	-3.607186	-1.067150	-2.115525
H	-2.749741	-4.311790	-0.327579
H	-3.994564	-3.558302	0.662381
H	-2.322711	-3.540473	1.199563
H	-2.455806	0.957783	-0.753380
H	-5.397222	2.415076	0.203148
H	-3.790123	2.816133	-0.407550
H	-4.194547	3.066537	1.294112
H	-4.452035	0.932129	2.836843
H	-4.260573	-0.662641	2.106310
H	-5.665259	0.330356	1.729907
H	2.490116	-2.944276	-1.799501
H	2.062703	-3.495975	-0.187286
H	1.361630	-0.010425	-0.290342
H	4.633305	-2.780691	-0.121096
H	6.071217	-1.002067	0.802500
H	5.168274	1.267997	1.185337
H	2.379631	2.273830	-1.866836
H	0.661514	2.823249	2.020525
H	0.357644	3.238462	-2.894939
H	-1.357491	3.807302	0.986599
H	-1.517967	4.012468	-1.476350

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	1.418821
O1	C10	1.337866
O2	C10	1.207177
O3	C18	1.364022
O3	C21	1.371458
C4	C5	1.497729
C4	C8	1.507780
C4	C6	1.519957
C4	C7	1.508447
C5	H27	1.086478
C5	C6	1.511352
C5	C9	1.484680
C6	H28	1.084935
C6	C10	1.473828
C7	H31	1.089673
C7	H29	1.092221
C7	H30	1.091842
C8	H33	1.092086
C8	H32	1.092092
C8	H34	1.087887
C9	C11	1.335554
C9	H35	1.086527
C11	C13	1.497474
C11	C12	1.497928
C12	H36	1.093348
C12	H37	1.090156
C12	H38	1.093381
C13	H40	1.089046
C13	H39	1.093321
C13	H41	1.093275
C14	C15	1.507144
C14	H42	1.090569
C14	H43	1.092077
C15	C17	1.392006
C15	C16	1.388854
C16	H44	1.081705
C16	C18	1.390932
C17	H45	1.083537
C17	C19	1.385721
C18	C20	1.387578
C19	H46	1.082411
C19	C20	1.386732
C20	H47	1.082692
C21	C22	1.389283
C21	C23	1.386405
C22	H48	1.083211
C22	C24	1.386807
C23	H49	1.082823
C23	C25	1.388543
C24	C26	1.389387
C24	H50	1.082370
C25	C26	1.387631
C25	H51	1.082490
C26	H52	1.082182

Solvation input


CPCM Dielectric	-0.02585333Eh
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	-1117.86901185	Eh
Nuclear Repulsion	2321.17557238	Eh
Electronic Energy	-3439.04458423	Eh
One Electron Energy	-6132.02934481	Eh
Two Electron Energy	2692.98476058	Eh
Potential Energy	-2230.67007800	Eh
Kinetic Energy	1112.80106615	Eh
Virial Ratio	2.00455422
Dispersion correction	-0.027226126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.59712	29.76044	-0.83668
y	-2.58347	2.75025	0.16678
z	-0.58222	-0.56996	-1.15218
μ [Debye]			3.64406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86901185	Eh
Final Single Point Energy	-1117.89623798
CPCM Dielectric	-0.02585333	Eh
Nuclear Repulsion	2321.17557238	Eh
Dispersion correction	-0.027226126	Eh

Report data

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