Phenothrin_RS_CONF13_water

Title:	Phenothrin_RS_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462347
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_RS_CONF13_water
O	-1.789707	2.134012	0.020776
O	-2.239644	0.674870	-1.614402
O	3.074401	0.813886	-0.461264
C	-3.305145	-1.202880	0.626636
C	-1.822994	-1.373956	0.757101
C	-2.429462	0.028891	0.698496
C	-4.137598	-1.456204	1.860805
C	-4.002223	-1.614470	-0.645886
C	-0.983047	-1.931103	-0.327647
C	-2.164616	0.930522	-0.434622
C	-0.427535	-3.147152	-0.299611
C	0.395270	-3.645449	-1.447815
C	-0.591013	-4.118388	0.829423
C	-1.298485	3.100215	-0.899986
C	0.199849	3.028719	-1.041469
C	0.923344	1.903342	-0.668192
C	0.867652	4.132675	-1.564788
C	2.307567	1.898084	-0.796264
C	2.245335	4.104401	-1.711320
C	2.977665	2.992871	-1.321120
C	2.661464	-0.073789	0.502716
C	2.122505	0.344607	1.713963
C	2.867267	-1.421384	0.246684
C	1.769640	-0.605260	2.661421
C	2.529574	-2.358732	1.213004
C	1.970761	-1.958090	2.417966
H	-1.484252	-1.621079	1.758934
H	-2.437770	0.541513	1.652959
H	-5.078988	-0.904894	1.817716
H	-3.617384	-1.158002	2.771787
H	-4.378034	-2.517479	1.947231
H	-4.358473	-2.640838	-0.538364
H	-3.367726	-1.586484	-1.526905
H	-4.873987	-0.986131	-0.835517
H	-0.818995	-1.326074	-1.211957
H	-0.028066	-4.565221	-1.860456
H	1.409871	-3.892830	-1.125054
H	0.464846	-2.915462	-2.253928
H	-1.316345	-4.892552	0.563396
H	-0.933901	-3.657431	1.754536
H	0.348069	-4.634175	1.039661
H	-1.583103	4.069690	-0.491840
H	-1.783696	3.003499	-1.872956
H	0.430561	1.030219	-0.262252
H	0.309857	5.016203	-1.850300
H	2.761504	4.964555	-2.116718
H	4.055451	2.976243	-1.419209
H	1.975371	1.396578	1.922417
H	3.291207	-1.733708	-0.699336
H	1.342235	-0.279814	3.600756
H	2.692352	-3.409661	1.012578
H	1.696665	-2.692870	3.162979

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	1.340273
O1	C14	1.422199
O2	C10	1.209491
O3	C21	1.373951
O3	C18	1.369578
C4	C6	1.513025
C4	C7	1.510074
C4	C5	1.497685
C4	C8	1.508190
C5	H27	1.086041
C5	C9	1.480744
C5	C6	1.529450
C6	H28	1.083444
C6	C10	1.472086
C7	H31	1.091597
C7	H29	1.091794
C7	H30	1.090612
C8	H33	1.086077
C8	H32	1.091745
C8	H34	1.091211
C9	H35	1.083964
C9	C11	1.337219
C11	C13	1.498246
C11	C12	1.497892
C12	H38	1.089743
C12	H37	1.093063
C12	H36	1.093374
C13	H39	1.093712
C13	H40	1.088985
C13	H41	1.091838
C14	C15	1.506696
C14	H43	1.091538
C14	H42	1.089712
C15	C17	1.392316
C15	C16	1.388976
C16	C18	1.390145
C16	H44	1.081650
C17	H45	1.083178
C17	C19	1.385742
C18	C20	1.386746
C19	H46	1.081963
C19	C20	1.387106
C20	H47	1.082368
C21	C22	1.390198
C21	C23	1.387054
C22	H48	1.082471
C22	C24	1.387241
C23	H49	1.082694
C23	C25	1.387960
C24	C26	1.389197
C24	H50	1.082100
C25	C26	1.387343
C25	H51	1.082183
C26	H52	1.081700

Solvation input


CPCM Dielectric	-0.03108013Eh
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	-1117.85203852	Eh
Nuclear Repulsion	2385.95182988	Eh
Electronic Energy	-3503.80386840	Eh
One Electron Energy	-6261.98567879	Eh
Two Electron Energy	2758.18181039	Eh
Potential Energy	-2230.64269817	Eh
Kinetic Energy	1112.79065965	Eh
Virial Ratio	2.00454837
Dispersion correction	-0.030253127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.45351	14.06938	-0.38413
y	-21.39709	21.25824	-0.13885
z	4.56506	-3.17165	1.39341
μ [Debye]			3.69079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85203852	Eh
Final Single Point Energy	-1117.88229164
CPCM Dielectric	-0.03108013	Eh
Nuclear Repulsion	2385.95182988	Eh
Dispersion correction	-0.030253127	Eh

Report data

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