Phenothrin_RS_CONF92_octanol

Title:	Phenothrin_RS_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405894
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_RS_CONF92_octanol
O	-2.179463	2.108630	0.236285
O	-2.486538	0.691442	-1.459465
O	2.804433	1.109479	0.935311
C	-4.558873	-0.718705	0.381233
C	-3.249774	-1.323029	0.747676
C	-3.397180	0.203922	0.708541
C	-5.642476	-0.747526	1.434023
C	-5.108806	-0.832437	-1.019012
C	-2.384341	-2.043778	-0.216204
C	-2.663796	0.983132	-0.300819
C	-1.065563	-2.191469	-0.065540
C	-0.236982	-2.917216	-1.078957
C	-0.309894	-1.592812	1.081765
C	-1.400711	2.959740	-0.607184
C	-0.042669	2.390321	-0.909140
C	0.774104	1.954896	0.129749
C	0.419016	2.314825	-2.217056
C	2.040686	1.460643	-0.141966
C	1.694524	1.832579	-2.476995
C	2.517125	1.405073	-1.446690
C	3.601787	0.001073	0.916308
C	3.286167	-1.151885	0.206413
C	4.740169	0.048547	1.711119
C	4.123853	-2.254813	0.298291
C	5.561769	-1.064856	1.800008
C	5.262307	-2.220525	1.091396
H	-3.184356	-1.686645	1.770336
H	-3.450054	0.684170	1.678838
H	-5.234262	-0.675116	2.443251
H	-6.210477	-1.678341	1.373512
H	-6.344273	0.078083	1.298995
H	-4.349843	-0.874010	-1.794437
H	-5.763904	0.012039	-1.242028
H	-5.710128	-1.740617	-1.099080
H	-2.859834	-2.479221	-1.089763
H	0.324839	-3.736003	-0.621966
H	0.502985	-2.245882	-1.524926
H	-0.841169	-3.329846	-1.887182
H	0.507012	-2.242584	1.402240
H	-0.936396	-1.393711	1.950660
H	0.144230	-0.642386	0.787096
H	-1.304775	3.886522	-0.040632
H	-1.937969	3.191066	-1.529302
H	0.435571	2.005612	1.158340
H	-0.215006	2.635555	-3.034198
H	2.055649	1.785050	-3.496205
H	3.512869	1.038962	-1.662360
H	2.395796	-1.206856	-0.406855
H	4.974535	0.950938	2.262115
H	3.873084	-3.151486	-0.254026
H	6.444907	-1.022384	2.424439
H	5.907311	-3.086531	1.159552

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	1.337836
O1	C14	1.429085
O2	C10	1.207876
O3	C21	1.365540
O3	C18	1.366437
C4	C7	1.511090
C4	C6	1.519178
C4	C5	1.487692
C4	C8	1.508657
C5	C9	1.482403
C5	H27	1.087350
C5	C6	1.534549
C6	H28	1.083933
C6	C10	1.470996
C7	H31	1.091962
C7	H29	1.091065
C7	H30	1.092110
C8	H32	1.085835
C8	H34	1.092149
C8	H33	1.091801
C9	C11	1.335548
C9	H35	1.085730
C11	C13	1.498578
C11	C12	1.496753
C12	H38	1.090199
C12	H37	1.094134
C12	H36	1.093113
C13	H40	1.089552
C13	H41	1.093786
C13	H39	1.091899
C14	H43	1.091998
C14	H42	1.090463
C14	C15	1.503228
C15	C17	1.389063
C15	C16	1.391403
C16	C18	1.386487
C16	H44	1.084055
C17	H45	1.082854
C17	C19	1.388182
C18	C20	1.390103
C19	H46	1.082340
C19	C20	1.385988
C20	H47	1.082616
C21	C23	1.389205
C21	C22	1.390280
C22	C24	1.388024
C22	H48	1.082534
C23	H49	1.082974
C23	C25	1.386576
C24	H50	1.082572
C24	C26	1.387901
C25	H51	1.082428
C25	C26	1.388301
C26	H52	1.081962

Solvation input


CPCM Dielectric	-0.02607940Eh
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	-1117.86544746	Eh
Nuclear Repulsion	2325.01533644	Eh
Electronic Energy	-3442.88078390	Eh
One Electron Energy	-6139.99418319	Eh
Two Electron Energy	2697.11339929	Eh
Potential Energy	-2230.67342228	Eh
Kinetic Energy	1112.80797481	Eh
Virial Ratio	2.00454478
Dispersion correction	-0.028452852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.25066	16.31415	0.06350
y	-14.32080	14.23385	-0.08696
z	0.31723	0.14229	0.45952
μ [Debye]			1.19964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86544746	Eh
Final Single Point Energy	-1117.89390031
CPCM Dielectric	-0.0260794	Eh
Nuclear Repulsion	2325.01533644	Eh
Dispersion correction	-0.028452852	Eh

Report data

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