Phenothrin_RS_CONF250_water

Title:	Phenothrin_RS_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405830
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_CONF250_water
O	-2.399952	1.836425	-1.426961
O	-1.769140	-0.300975	-1.519457
O	3.267545	0.414000	-1.296233
C	-4.450305	-1.018684	-0.179520
C	-3.606721	-0.533803	0.948031
C	-3.756398	0.317476	-0.326541
C	-5.946944	-0.918233	0.008484
C	-4.055021	-2.220932	-1.001849
C	-2.303123	-1.134607	1.316192
C	-2.559249	0.536569	-1.148764
C	-1.433021	-0.553015	2.146970
C	-0.146226	-1.215481	2.528718
C	-1.687503	0.787087	2.774299
C	-1.184797	2.214228	-2.082932
C	0.010462	2.028974	-1.189385
C	1.100091	1.284689	-1.624178
C	0.025487	2.585388	0.086035
C	2.197926	1.113709	-0.794712
C	1.124860	2.397298	0.910856
C	2.220194	1.663797	0.479618
C	3.870220	-0.536002	-0.508682
C	5.251325	-0.642586	-0.587733
C	3.135515	-1.396624	0.298514
C	5.902568	-1.621816	0.149396
C	3.801663	-2.363370	1.037912
C	5.183927	-2.480459	0.969990
H	-4.155250	-0.104299	1.781251
H	-4.387037	1.192343	-0.222006
H	-6.229722	-0.027094	0.570101
H	-6.322112	-1.787083	0.552409
H	-6.459377	-0.882556	-0.954646
H	-4.419317	-2.119540	-2.025460
H	-4.520129	-3.112559	-0.577901
H	-2.985963	-2.402240	-1.047845
H	-2.059920	-2.110336	0.908111
H	-0.073371	-1.334066	3.613093
H	0.707753	-0.601209	2.229924
H	-0.034665	-2.199077	2.072723
H	-2.226212	0.677796	3.719916
H	-2.278922	1.445642	2.138180
H	-0.752416	1.298442	3.005473
H	-1.323844	3.266942	-2.326468
H	-1.064278	1.669387	-3.020966
H	1.094291	0.829871	-2.607698
H	-0.817891	3.164900	0.440175
H	1.135835	2.832643	1.901299
H	3.076919	1.529094	1.127479
H	5.809562	0.032983	-1.223443
H	2.056240	-1.323324	0.349755
H	6.979753	-1.704273	0.086712
H	3.230414	-3.032396	1.668404
H	5.695965	-3.236761	1.549632

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	1.338803
O1	C14	1.431655
O2	C10	1.209614
O3	C21	1.373302
O3	C18	1.373026
C4	C7	1.511742
C4	C5	1.489334
C4	C8	1.509263
C4	C6	1.512761
C5	H27	1.086100
C5	C9	1.481849
C5	C6	1.540004
C6	H28	1.083525
C6	C10	1.468747
C7	H30	1.091561
C7	H31	1.091549
C7	H29	1.090645
C8	H34	1.085299
C8	H32	1.091225
C8	H33	1.091355
C9	C11	1.336233
C9	H35	1.085230
C11	C13	1.501391
C11	C12	1.496808
C12	H37	1.093567
C12	H38	1.089880
C12	H36	1.093270
C13	H41	1.090556
C13	H39	1.093775
C13	H40	1.090008
C14	H42	1.089427
C14	H43	1.091460
C14	C15	1.503792
C15	C16	1.389351
C15	C17	1.391588
C16	C18	1.386539
C16	H44	1.083607
C17	C19	1.387202
C17	H45	1.082837
C18	C20	1.388168
C19	H46	1.081953
C19	C20	1.386992
C20	H47	1.082519
C21	C22	1.387465
C21	C23	1.389974
C22	C24	1.387937
C22	H48	1.082658
C23	C25	1.387465
C23	H49	1.082974
C24	H50	1.082153
C24	C26	1.388196
C25	H51	1.082331
C25	C26	1.388876
C26	H52	1.081740

Solvation input


CPCM Dielectric	-0.03194267Eh
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	-1117.85205340	Eh
Nuclear Repulsion	2327.51400506	Eh
Electronic Energy	-3445.36605846	Eh
One Electron Energy	-6145.52105210	Eh
Two Electron Energy	2700.15499364	Eh
Potential Energy	-2230.66359277	Eh
Kinetic Energy	1112.81153938	Eh
Virial Ratio	2.00452953
Dispersion correction	-0.028777973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.90334	18.16420	-0.73914
y	-7.69186	8.36023	0.66837
z	13.04100	-11.80326	1.23774
μ [Debye]			4.03901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8520534	Eh
Final Single Point Energy	-1117.88083137
CPCM Dielectric	-0.03194267	Eh
Nuclear Repulsion	2327.51400506	Eh
Dispersion correction	-0.028777973	Eh

Report data

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