Phenothrin_RS_CONF200_water

Title:	Phenothrin_RS_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409995
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_CONF200_water
O	-1.249982	1.123557	-1.494558
O	-1.490207	1.443911	0.700898
O	3.884773	0.676698	-1.081443
C	-1.696563	-1.691056	0.747814
C	-3.114688	-1.217490	0.687606
C	-2.085822	-0.662490	-0.300195
C	-1.408296	-3.066268	0.193955
C	-0.806103	-1.329299	1.910744
C	-3.742453	-0.402412	1.743638
C	-1.595916	0.723617	-0.265835
C	-5.017850	-0.481126	2.142320
C	-5.521212	0.398867	3.247883
C	-6.055998	-1.397727	1.570449
C	-0.677130	2.425658	-1.630552
C	0.705177	2.506385	-1.045392
C	1.639090	1.514101	-1.324538
C	1.066007	3.588667	-0.251099
C	2.918454	1.609306	-0.795554
C	2.355532	3.682983	0.252131
C	3.287307	2.689512	-0.007048
C	3.582292	-0.659507	-1.001167
C	4.186408	-1.500115	-1.925834
C	2.756032	-1.173886	-0.009462
C	3.962262	-2.867833	-1.853961
C	2.535163	-2.542884	0.044824
C	3.132105	-3.395534	-0.874323
H	-3.787119	-1.908980	0.193093
H	-2.175208	-1.058107	-1.304908
H	-0.384108	-3.129349	-0.179278
H	-2.078662	-3.321600	-0.627307
H	-1.527440	-3.824801	0.969953
H	0.236847	-1.276446	1.594278
H	-0.876115	-2.109015	2.671279
H	-1.051362	-0.387314	2.391908
H	-3.113321	0.314260	2.256476
H	-5.878438	-0.198276	4.090998
H	-6.371981	0.999193	2.915125
H	-4.753431	1.078092	3.617554
H	-6.536689	-1.970825	2.366982
H	-5.673172	-2.107652	0.840408
H	-6.849339	-0.820870	1.087701
H	-1.329011	3.184640	-1.194240
H	-0.646430	2.596623	-2.706443
H	1.373422	0.673587	-1.955077
H	0.338372	4.358225	-0.026185
H	2.634247	4.526674	0.869417
H	4.290422	2.750835	0.394883
H	4.829098	-1.086712	-2.692759
H	2.292214	-0.523030	0.721256
H	4.434832	-3.520876	-2.575956
H	1.893639	-2.942472	0.819774
H	2.955104	-4.461437	-0.823884

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	1.429028
O1	C10	1.337678
O2	C10	1.210194
O3	C18	1.373049
O3	C21	1.372364
C4	C6	1.519142
C4	C7	1.510320
C4	C5	1.496318
C4	C8	1.508706
C5	C6	1.530471
C5	H27	1.083912
C5	C9	1.474329
C6	C10	1.470538
C6	H28	1.083490
C7	H30	1.090439
C7	H31	1.091669
C7	H29	1.091899
C8	H33	1.091454
C8	H34	1.085821
C8	H32	1.091187
C9	H35	1.082787
C9	C11	1.338574
C11	C12	1.500010
C11	C13	1.498314
C12	H38	1.089721
C12	H37	1.093127
C12	H36	1.093176
C13	H40	1.087892
C13	H41	1.093252
C13	H39	1.092689
C14	C15	1.503230
C14	H43	1.089822
C14	H42	1.091499
C15	C17	1.390120
C15	C16	1.390951
C16	C18	1.387682
C16	H44	1.083800
C17	H45	1.082709
C17	C19	1.387448
C18	C20	1.387314
C19	H46	1.081914
C19	C20	1.386493
C20	H47	1.082381
C21	C22	1.388015
C21	C23	1.389522
C22	H48	1.082648
C22	C24	1.387826
C23	H49	1.082908
C23	C25	1.387763
C24	C26	1.388279
C24	H50	1.082157
C25	H51	1.082484
C25	C26	1.388590
C26	H52	1.081676

Solvation input


CPCM Dielectric	-0.03127512Eh
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	-1117.85369641	Eh
Nuclear Repulsion	2291.37982952	Eh
Electronic Energy	-3409.23352593	Eh
One Electron Energy	-6072.70086084	Eh
Two Electron Energy	2663.46733491	Eh
Potential Energy	-2230.65133877	Eh
Kinetic Energy	1112.79764236	Eh
Virial Ratio	2.00454355
Dispersion correction	-0.026200230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.68524	24.93498	-0.75026
y	-13.14471	12.21510	-0.92961
z	12.91501	-13.47148	-0.55647
μ [Debye]			3.34970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85369641	Eh
Final Single Point Energy	-1117.87989664
CPCM Dielectric	-0.03127512	Eh
Nuclear Repulsion	2291.37982952	Eh
Dispersion correction	-0.026200230	Eh

Report data

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