Phenothrin_RS_CONF337_water

Title:	Phenothrin_RS_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405801
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_CONF337_water
O	-1.964775	1.852689	-1.398878
O	-1.592704	1.678107	0.794466
O	2.568852	-0.220442	-1.976497
C	-2.178971	-1.355578	-0.017315
C	-3.360604	-0.873650	0.768638
C	-2.828299	-0.025673	-0.377724
C	-2.415101	-2.472771	-1.003975
C	-0.804643	-1.400715	0.602655
C	-3.286721	-0.493456	2.192573
C	-2.082253	1.232288	-0.217330
C	-4.200938	-0.787733	3.124906
C	-3.998842	-0.361073	4.548512
C	-5.476552	-1.537674	2.887467
C	-1.079044	2.969413	-1.464617
C	0.357041	2.572722	-1.254276
C	0.826575	1.338000	-1.692620
C	1.230583	3.452084	-0.626955
C	2.154172	0.996646	-1.494143
C	2.563612	3.105244	-0.452312
C	3.038108	1.875889	-0.881310
C	3.325484	-1.036737	-1.173795
C	4.302763	-1.801184	-1.795508
C	3.102675	-1.144934	0.193938
C	5.063910	-2.681333	-1.039440
C	3.878378	-2.022899	0.937943
C	4.861172	-2.792177	0.329353
H	-4.289195	-1.356223	0.486280
H	-3.426359	-0.053899	-1.281244
H	-1.693396	-2.429295	-1.821946
H	-3.415114	-2.428290	-1.436156
H	-2.305774	-3.443235	-0.515851
H	-0.037280	-1.365630	-0.173573
H	-0.678457	-2.342785	1.139689
H	-0.601139	-0.597780	1.306416
H	-2.409022	0.048151	2.521157
H	-3.953030	-1.226537	5.214874
H	-4.835931	0.249747	4.896774
H	-3.083283	0.214805	4.681351
H	-6.339055	-0.886053	3.048385
H	-5.574363	-2.356126	3.604397
H	-5.565702	-1.963227	1.890786
H	-1.373214	3.745593	-0.755305
H	-1.220139	3.371793	-2.468057
H	0.169888	0.628000	-2.181069
H	0.869274	4.407952	-0.268738
H	3.241154	3.796510	0.031165
H	4.077557	1.609764	-0.737323
H	4.464542	-1.707947	-2.861876
H	2.333874	-0.558250	0.681043
H	5.825340	-3.276722	-1.525886
H	3.705567	-2.106745	2.002891
H	5.460584	-3.475026	0.916264

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	1.339684
O1	C14	1.426854
O2	C10	1.209191
O3	C18	1.373291
O3	C21	1.372283
C4	C8	1.508369
C4	C5	1.498744
C4	C7	1.509098
C4	C6	1.523210
C5	C9	1.475668
C5	H27	1.083921
C5	C6	1.522025
C6	C10	1.471318
C6	H28	1.083892
C7	H31	1.091796
C7	H30	1.090314
C7	H29	1.091707
C8	H34	1.086921
C8	H33	1.091707
C8	H32	1.092065
C9	H35	1.082433
C9	C11	1.338520
C11	C13	1.498659
C11	C12	1.499845
C12	H38	1.089738
C12	H37	1.093209
C12	H36	1.093236
C13	H41	1.087390
C13	H39	1.092893
C13	H40	1.092437
C14	H42	1.091840
C14	H43	1.090279
C14	C15	1.504642
C15	C16	1.391814
C15	C17	1.389203
C16	C18	1.385074
C16	H44	1.083476
C17	H45	1.082842
C17	C19	1.388440
C18	C20	1.389236
C19	H46	1.081971
C19	C20	1.385821
C20	H47	1.082594
C21	C23	1.389980
C21	C22	1.387797
C22	H48	1.082592
C22	C24	1.387676
C23	C25	1.387833
C23	H49	1.082832
C24	H50	1.082078
C24	C26	1.388158
C25	C26	1.388544
C25	H51	1.082131
C26	H52	1.081685

Solvation input


CPCM Dielectric	-0.03095159Eh
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	-1117.85291088	Eh
Nuclear Repulsion	2276.01409576	Eh
Electronic Energy	-3393.86700664	Eh
One Electron Energy	-6042.17757563	Eh
Two Electron Energy	2648.31056899	Eh
Potential Energy	-2230.64872767	Eh
Kinetic Energy	1112.79581679	Eh
Virial Ratio	2.00454449
Dispersion correction	-0.025935969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.34222	19.12490	-0.21733
y	-12.64384	12.19336	-0.45048
z	15.31534	-15.57299	-0.25766
μ [Debye]			1.43009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85291088	Eh
Final Single Point Energy	-1117.87884685
CPCM Dielectric	-0.03095159	Eh
Nuclear Repulsion	2276.01409576	Eh
Dispersion correction	-0.025935969	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License