Phenothrin_RS_CONF322_water

Title:	Phenothrin_RS_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409952
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_CONF322_water
O	-1.856630	1.219927	-0.080454
O	-3.417545	1.843968	1.378712
O	2.972959	0.140204	-1.499560
C	-3.575806	-1.063332	-0.993016
C	-3.001101	-1.564365	0.287215
C	-3.711150	-0.201870	0.247040
C	-4.879205	-1.685594	-1.441448
C	-2.692775	-0.691121	-2.160679
C	-1.544852	-1.679732	0.537937
C	-2.996268	1.043969	0.567052
C	-1.009919	-1.736063	1.760851
C	0.461797	-1.912044	1.965023
C	-1.846265	-1.640121	3.005108
C	-1.057220	2.360954	0.256335
C	0.162203	2.334300	-0.616033
C	1.003961	1.224205	-0.613715
C	0.463185	3.427249	-1.419222
C	2.138941	1.225589	-1.411782
C	1.602630	3.415878	-2.212341
C	2.448054	2.319082	-2.210780
C	3.316307	-0.564506	-0.372879
C	3.464835	-1.937382	-0.512575
C	3.570388	0.057115	0.843514
C	3.867363	-2.695175	0.578235
C	3.962039	-0.715590	1.927796
C	4.110171	-2.090880	1.804057
H	-3.603657	-2.307336	0.803747
H	-4.697573	-0.202543	0.695670
H	-4.690763	-2.594938	-2.015110
H	-5.438961	-0.999551	-2.079830
H	-5.516996	-1.951520	-0.597690
H	-2.630106	-1.543326	-2.839894
H	-1.675533	-0.420784	-1.893320
H	-3.123386	0.139413	-2.722300
H	-0.886788	-1.757595	-0.322354
H	0.998126	-2.009999	1.021581
H	0.672092	-2.800074	2.567195
H	0.882435	-1.064571	2.511966
H	-2.312126	-2.600070	3.244160
H	-2.650963	-0.909656	2.909326
H	-1.242157	-1.358530	3.868026
H	-0.779993	2.312428	1.312159
H	-1.619812	3.281818	0.094731
H	0.771519	0.366030	0.007198
H	-0.194156	4.287392	-1.427606
H	1.836259	4.268835	-2.835499
H	3.337785	2.305714	-2.827121
H	3.268199	-2.407930	-1.467618
H	3.470497	1.129501	0.953239
H	3.980821	-3.765567	0.467000
H	4.158549	-0.232020	2.875773
H	4.416606	-2.684791	2.654690

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	1.433327
O1	C10	1.322498
O2	C10	1.215016
O3	C18	1.371624
O3	C21	1.372558
C4	C5	1.490071
C4	C7	1.512333
C4	C6	1.515973
C4	C8	1.510537
C5	C9	1.482171
C5	H27	1.087145
C5	C6	1.536937
C6	C10	1.471591
C6	H28	1.083651
C7	H30	1.091565
C7	H31	1.090606
C7	H29	1.091561
C8	H34	1.091160
C8	H33	1.085976
C8	H32	1.091565
C9	C11	1.335981
C9	H35	1.085915
C11	C13	1.502283
C11	C12	1.496196
C12	H38	1.092837
C12	H37	1.093358
C12	H36	1.089645
C13	H39	1.093469
C13	H41	1.090352
C13	H40	1.091005
C14	H42	1.092691
C14	H43	1.091154
C14	C15	1.499576
C15	C16	1.393152
C15	C17	1.389331
C16	C18	1.387477
C16	H44	1.084448
C17	H45	1.082596
C17	C19	1.388345
C18	C20	1.389128
C19	C20	1.384812
C19	H46	1.081871
C20	H47	1.082440
C21	C22	1.387935
C21	C23	1.389454
C22	C24	1.387856
C22	H48	1.082676
C23	H49	1.082603
C23	C25	1.387851
C24	C26	1.388081
C24	H50	1.082121
C25	H51	1.082181
C25	C26	1.388768
C26	H52	1.081762

Solvation input


CPCM Dielectric	-0.03029760Eh
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	-1117.85067864	Eh
Nuclear Repulsion	2348.21257444	Eh
Electronic Energy	-3466.06325307	Eh
One Electron Energy	-6185.67304452	Eh
Two Electron Energy	2719.60979144	Eh
Potential Energy	-2230.64661806	Eh
Kinetic Energy	1112.79593942	Eh
Virial Ratio	2.00454238
Dispersion correction	-0.029511659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.54934	13.17127	0.62193
y	-12.94122	12.22227	-0.71895
z	4.67905	-4.82044	-0.14138
μ [Debye]			2.44288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85067864	Eh
Final Single Point Energy	-1117.88019029
CPCM Dielectric	-0.0302976	Eh
Nuclear Repulsion	2348.21257444	Eh
Dispersion correction	-0.029511659	Eh

Report data

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