Phenothrin_RS_CONF246_water

Title:	Phenothrin_RS_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416793
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_CONF246_water
O	-1.601760	0.781572	-1.017453
O	-3.571470	1.205810	-1.968491
O	3.472008	0.620829	-0.027261
C	-2.775587	-1.992282	-0.383995
C	-2.844061	-1.148286	0.841118
C	-3.416107	-0.614092	-0.474241
C	-3.746636	-3.143499	-0.497709
C	-1.447517	-2.285151	-1.037847
C	-1.629512	-0.612163	1.501584
C	-2.882386	0.534181	-1.226790
C	-1.601252	0.495375	2.245215
C	-0.346968	0.952734	2.922423
C	-2.819912	1.354757	2.432946
C	-0.993805	1.930295	-1.624028
C	0.254657	2.201926	-0.839151
C	1.280248	1.259850	-0.830835
C	0.376919	3.365718	-0.091578
C	2.407384	1.481045	-0.054159
C	1.522019	3.587253	0.663025
C	2.534392	2.643595	0.697634
C	3.296690	-0.733971	-0.155426
C	4.267892	-1.423222	-0.867393
C	2.247100	-1.411828	0.452066
C	4.189229	-2.805125	-0.966971
C	2.172554	-2.792196	0.331036
C	3.139888	-3.495006	-0.375243
H	-3.644546	-1.406401	1.531350
H	-4.497801	-0.638286	-0.536515
H	-4.698400	-2.919938	-0.014622
H	-3.335135	-4.036967	-0.024164
H	-3.949552	-3.384631	-1.542717
H	-0.696550	-1.512618	-0.896253
H	-1.573736	-2.435581	-2.111671
H	-1.038950	-3.210352	-0.626358
H	-0.717606	-1.192862	1.395782
H	-0.056663	1.946956	2.571902
H	0.488410	0.274773	2.747690
H	-0.490336	1.038835	4.002964
H	-3.594948	0.836445	3.002705
H	-3.270045	1.638160	1.479021
H	-2.584565	2.273063	2.970562
H	-1.664417	2.789151	-1.585851
H	-0.774959	1.712606	-2.671790
H	1.191911	0.363952	-1.434214
H	-0.421947	4.096423	-0.094423
H	1.619271	4.493913	1.245081
H	3.421790	2.806438	1.295902
H	5.082907	-0.882784	-1.331705
H	1.496902	-0.878835	1.021917
H	4.950836	-3.340875	-1.518008
H	1.352880	-3.318450	0.803058
H	3.078346	-4.571590	-0.460179

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	1.434262
O1	C10	1.320995
O2	C10	1.214925
O3	C18	1.368985
O3	C21	1.372095
C4	C6	1.522438
C4	C7	1.510353
C4	C5	1.489268
C4	C8	1.508995
C5	C6	1.530611
C5	H27	1.088035
C5	C9	1.482826
C6	C10	1.472997
C6	H28	1.083755
C7	H29	1.090508
C7	H30	1.091725
C7	H31	1.091495
C8	H32	1.086650
C8	H34	1.091901
C8	H33	1.091631
C9	C11	1.334326
C9	H35	1.086268
C11	C13	1.502968
C11	C12	1.497002
C12	H38	1.093406
C12	H36	1.093444
C12	H37	1.089963
C13	H40	1.092204
C13	H41	1.089819
C13	H39	1.092682
C14	H43	1.092285
C14	H42	1.090326
C14	C15	1.499491
C15	C16	1.392628
C15	C17	1.388605
C16	H44	1.083745
C16	C18	1.386574
C17	C19	1.389157
C17	H45	1.082647
C18	C20	1.390268
C19	H46	1.081795
C19	C20	1.384409
C20	H47	1.082551
C21	C23	1.389308
C21	C22	1.387515
C22	H48	1.082547
C22	C24	1.387717
C23	H49	1.082409
C23	C25	1.387668
C24	C26	1.388234
C24	H50	1.081996
C25	H51	1.082411
C25	C26	1.388707
C26	H52	1.081681

Solvation input


CPCM Dielectric	-0.03239823Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.84888376	Eh
Nuclear Repulsion	2386.19661112	Eh
Electronic Energy	-3504.04549487	Eh
One Electron Energy	-6261.38175346	Eh
Two Electron Energy	2757.33625858	Eh
Potential Energy	-2230.65659787	Eh
Kinetic Energy	1112.80771411	Eh
Virial Ratio	2.00453014
Dispersion correction	-0.031374871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.22914	13.74075	0.51161
y	-8.86140	8.12280	-0.73860
z	9.08923	-8.19575	0.89347
μ [Debye]			3.22074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84888376	Eh
Final Single Point Energy	-1117.88025863
CPCM Dielectric	-0.03239823	Eh
Nuclear Repulsion	2386.19661112	Eh
Dispersion correction	-0.031374871	Eh

Report data

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