Phenothrin_RS_CONF29_water

Title:	Phenothrin_RS_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409965
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_CONF29_water
O	-1.985852	1.447939	-1.364178
O	-1.550981	-0.747252	-1.499245
O	2.848288	1.111557	0.945271
C	-4.293920	-1.123171	-0.071949
C	-3.297751	-0.958749	1.021268
C	-3.343281	0.058922	-0.124574
C	-5.726688	-0.753698	0.233348
C	-4.185159	-2.267881	-1.048338
C	-2.157853	-1.890682	1.204414
C	-2.213106	0.164617	-1.057565
C	-0.991926	-1.566758	1.769535
C	0.097774	-2.578838	1.943744
C	-0.673689	-0.189044	2.263433
C	-0.881384	1.789325	-2.212812
C	0.270923	2.296713	-1.393361
C	1.035244	1.418257	-0.628449
C	0.565644	3.655352	-1.381665
C	2.091876	1.907754	0.125827
C	1.619895	4.133847	-0.616663
C	2.391004	3.264125	0.136023
C	3.248498	-0.142661	0.568140
C	3.487014	-0.502949	-0.752834
C	3.476453	-1.045183	1.599307
C	3.935072	-1.786978	-1.031956
C	3.939205	-2.318714	1.304948
C	4.162692	-2.699724	-0.011387
H	-3.686439	-0.532627	1.942419
H	-3.786785	1.013726	0.131240
H	-6.254942	-1.601024	0.674312
H	-6.258343	-0.468506	-0.676300
H	-5.791993	0.079635	0.933635
H	-4.621785	-1.993397	-2.009927
H	-4.749680	-3.120596	-0.666450
H	-3.169524	-2.606521	-1.229518
H	-2.304480	-2.916012	0.877566
H	0.962265	-2.323720	1.325682
H	-0.225530	-3.583391	1.671838
H	0.454918	-2.603490	2.976320
H	-1.345907	0.573487	1.874361
H	0.346876	0.095513	2.001807
H	-0.729297	-0.149746	3.354220
H	-1.247203	2.574731	-2.872272
H	-0.588355	0.941831	-2.831610
H	0.808407	0.359120	-0.630154
H	-0.030132	4.339768	-1.972368
H	1.847216	5.191499	-0.609000
H	3.217649	3.629902	0.731590
H	3.331077	0.198423	-1.562029
H	3.293136	-0.748440	2.624339
H	4.113607	-2.068921	-2.061337
H	4.115876	-3.018035	2.111547
H	4.514100	-3.696952	-0.239688

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	1.338869
O1	C14	1.434076
O2	C10	1.210370
O3	C21	1.369474
O3	C18	1.370247
C4	C7	1.510808
C4	C8	1.508484
C4	C5	1.488123
C4	C6	1.517837
C5	H27	1.086820
C5	C9	1.483715
C5	C6	1.533193
C6	H28	1.083415
C6	C10	1.469333
C7	H29	1.091542
C7	H31	1.090463
C7	H30	1.091536
C8	H34	1.085826
C8	H32	1.091163
C8	H33	1.091625
C9	C11	1.335543
C9	H35	1.086108
C11	C13	1.497767
C11	C12	1.497365
C12	H36	1.092900
C12	H38	1.092874
C12	H37	1.089764
C13	H39	1.088443
C13	H41	1.092910
C13	H40	1.091317
C14	H42	1.088840
C14	H43	1.089506
C14	C15	1.502250
C15	C16	1.393184
C15	C17	1.390287
C16	H44	1.083157
C16	C18	1.387448
C17	H45	1.082730
C17	C19	1.387671
C18	C20	1.389001
C19	H46	1.081832
C19	C20	1.384761
C20	H47	1.082513
C21	C22	1.389845
C21	C23	1.389178
C22	C24	1.388307
C22	H48	1.082144
C23	H49	1.082752
C23	C25	1.386603
C24	H50	1.082124
C24	C26	1.387976
C25	C26	1.388471
C25	H51	1.082065
C26	H52	1.081699

Solvation input


CPCM Dielectric	-0.02935600Eh
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	-1117.85198974	Eh
Nuclear Repulsion	2343.62623155	Eh
Electronic Energy	-3461.47822129	Eh
One Electron Energy	-6177.52486211	Eh
Two Electron Energy	2716.04664081	Eh
Potential Energy	-2230.65898253	Eh
Kinetic Energy	1112.80699279	Eh
Virial Ratio	2.00453358
Dispersion correction	-0.028858829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.81883	16.33194	-0.48689
y	-11.83453	12.51018	0.67565
z	5.66650	-5.61438	0.05212
μ [Debye]			2.12097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85198974	Eh
Final Single Point Energy	-1117.88084857
CPCM Dielectric	-0.029356	Eh
Nuclear Repulsion	2343.62623155	Eh
Dispersion correction	-0.028858829	Eh

Report data

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