Phenothrin_RS_CONF58_water

Title:	Phenothrin_RS_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462446
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_CONF58_water
O	-2.349390	2.137664	-0.535958
O	-2.083719	0.279020	-1.746513
O	2.218720	0.858094	1.053692
C	-4.319503	-0.937639	0.066119
C	-3.050784	-1.151400	0.818515
C	-3.393226	0.245065	0.268369
C	-5.589513	-0.870827	0.882976
C	-4.542200	-1.548661	-1.294908
C	-1.925586	-1.953592	0.292778
C	-2.561294	0.837393	-0.785531
C	-0.780843	-2.196273	0.940782
C	0.270628	-3.079184	0.340625
C	-0.428176	-1.628446	2.280475
C	-1.495954	2.855136	-1.416727
C	-0.034716	2.536406	-1.241600
C	0.446534	1.787168	-0.175511
C	0.863399	3.049582	-2.173413
C	1.810649	1.563958	-0.049452
C	2.224030	2.831116	-2.026937
C	2.713853	2.089980	-0.961415
C	3.147879	-0.141600	0.940300
C	3.322374	-0.891189	-0.216974
C	3.885191	-0.425222	2.082931
C	4.257326	-1.917879	-0.223388
C	4.806671	-1.461301	2.063470
C	5.003359	-2.209042	0.910006
H	-3.163493	-1.182635	1.897253
H	-3.715776	0.956563	1.019035
H	-6.350064	-0.275830	0.374208
H	-5.419146	-0.426815	1.864435
H	-5.997185	-1.871688	1.036460
H	-4.981372	-2.540931	-1.176527
H	-3.643650	-1.659050	-1.894222
H	-5.248967	-0.945955	-1.867731
H	-2.054970	-2.412108	-0.681666
H	0.461398	-3.948153	0.975999
H	1.222286	-2.549354	0.251853
H	-0.008941	-3.439823	-0.649115
H	-1.211438	-1.011438	2.716933
H	0.471667	-1.012986	2.204571
H	-0.193169	-2.426928	2.988907
H	-1.670804	3.904709	-1.178449
H	-1.795285	2.707004	-2.456670
H	-0.214566	1.372712	0.576287
H	0.497466	3.627518	-3.013475
H	2.915962	3.242705	-2.749812
H	3.778348	1.928046	-0.851498
H	2.740032	-0.692877	-1.107145
H	3.734413	0.160179	2.981128
H	4.392695	-2.498487	-1.126484
H	5.377479	-1.678711	2.956638
H	5.727701	-3.012268	0.895808

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	1.340856
O1	C14	1.420871
O2	C10	1.209688
O3	C21	1.369519
O3	C18	1.371748
C4	C6	1.515811
C4	C7	1.511504
C4	C5	1.490450
C4	C8	1.508422
C5	H27	1.085060
C5	C9	1.478507
C5	C6	1.539494
C6	H28	1.083405
C6	C10	1.467538
C7	H30	1.090611
C7	H29	1.091469
C7	H31	1.091548
C8	H33	1.085705
C8	H34	1.091284
C8	H32	1.091552
C9	H35	1.084674
C9	C11	1.337625
C11	C13	1.497190
C11	C12	1.498436
C12	H37	1.092819
C12	H38	1.089864
C12	H36	1.093252
C13	H41	1.093013
C13	H39	1.088436
C13	H40	1.092827
C14	C15	1.505814
C14	H43	1.092256
C14	H42	1.090391
C15	C16	1.389066
C15	C17	1.392205
C16	C18	1.387993
C16	H44	1.083525
C17	H45	1.083338
C17	C19	1.385821
C18	C20	1.387138
C19	C20	1.387280
C19	H46	1.082000
C20	H47	1.082337
C21	C23	1.389128
C21	C22	1.389826
C22	H48	1.082060
C22	C24	1.388621
C23	H49	1.082675
C23	C25	1.386710
C24	H50	1.082133
C24	C26	1.387776
C25	H51	1.082053
C25	C26	1.388626
C26	H52	1.081686

Solvation input


CPCM Dielectric	-0.03145570Eh
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	-1117.85389276	Eh
Nuclear Repulsion	2329.72186717	Eh
Electronic Energy	-3447.57575993	Eh
One Electron Energy	-6149.88586200	Eh
Two Electron Energy	2702.31010207	Eh
Potential Energy	-2230.64994245	Eh
Kinetic Energy	1112.79604969	Eh
Virial Ratio	2.00454517
Dispersion correction	-0.027825120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.89384	13.78056	-0.11328
y	-15.02781	15.34784	0.32003
z	3.70591	-3.27496	0.43095
μ [Debye]			1.39445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85389276	Eh
Final Single Point Energy	-1117.88171788
CPCM Dielectric	-0.0314557	Eh
Nuclear Repulsion	2329.72186717	Eh
Dispersion correction	-0.027825120	Eh

Report data

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