Phenothrin_RR_CONF200_water

Title:	Phenothrin_RR_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417235
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_RR_CONF200_water
O	-0.010319	-1.407825	1.476866
O	-0.269330	-2.395388	-0.511110
O	3.605068	1.876859	-0.052922
C	-2.287145	-0.047483	-1.001143
C	-3.066808	-1.239451	-0.570413
C	-1.877702	-0.794303	0.262582
C	-2.852807	1.331491	-0.759211
C	-1.451504	-0.137599	-2.255145
C	-4.441212	-1.134566	-0.014468
C	-0.662423	-1.617584	0.329476
C	-4.941831	-1.916089	0.945701
C	-6.349969	-1.755267	1.430654
C	-4.159642	-3.001679	1.617706
C	1.233631	-2.077017	1.669949
C	2.356438	-1.438199	0.900705
C	2.403681	-0.058345	0.733124
C	3.396601	-2.227080	0.421357
C	3.489142	0.516664	0.086269
C	4.483066	-1.636837	-0.207563
C	4.534983	-0.262836	-0.386327
C	2.493976	2.612480	-0.391624
C	1.675361	2.241542	-1.450877
C	2.247761	3.775111	0.323283
C	0.602378	3.052344	-1.792174
C	1.173508	4.579536	-0.032891
C	0.344503	4.220560	-1.086299
H	-2.873224	-2.134203	-1.158061
H	-2.118379	-0.280763	1.186115
H	-2.048796	2.068225	-0.705124
H	-3.420761	1.394611	0.168809
H	-3.513895	1.625369	-1.576870
H	-1.219560	-1.159982	-2.543597
H	-0.512067	0.406321	-2.148841
H	-1.998858	0.314910	-3.084076
H	-5.085069	-0.375517	-0.450572
H	-6.871130	-0.944126	0.922675
H	-6.371829	-1.552369	2.504400
H	-6.922961	-2.673430	1.279727
H	-4.682858	-3.957475	1.535603
H	-4.059715	-2.798291	2.687141
H	-3.160351	-3.132627	1.206682
H	1.151812	-3.138562	1.429358
H	1.423972	-1.999053	2.740881
H	1.608068	0.569706	1.115709
H	3.358378	-3.302455	0.543103
H	5.292219	-2.252675	-0.577334
H	5.376919	0.200213	-0.884606
H	1.872352	1.336719	-2.012722
H	2.893338	4.051210	1.147253
H	-0.033703	2.767521	-2.620159
H	0.982752	5.486836	0.525083
H	-0.493724	4.847424	-1.359527

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	1.425661
O1	C10	1.336317
O2	C10	1.210820
O3	C18	1.372204
O3	C21	1.374912
C4	C7	1.509991
C4	C8	1.509615
C4	C6	1.523937
C4	C5	1.488016
C5	H27	1.087836
C5	C9	1.486291
C5	C6	1.518555
C6	H28	1.083772
C6	C10	1.469411
C7	H30	1.089852
C7	H29	1.091850
C7	H31	1.091773
C8	H33	1.090730
C8	H34	1.091553
C8	H32	1.087322
C9	C11	1.335411
C9	H35	1.086689
C11	C12	1.497964
C11	C13	1.497303
C12	H36	1.089771
C12	H37	1.092967
C12	H38	1.092759
C13	H41	1.088426
C13	H39	1.092722
C13	H40	1.093180
C14	C15	1.503503
C14	H43	1.090506
C14	H42	1.091538
C15	C16	1.390796
C15	C17	1.390700
C16	C18	1.388266
C16	H44	1.083429
C17	C19	1.387203
C17	H45	1.082919
C18	C20	1.387354
C19	C20	1.386554
C19	H46	1.081996
C20	H47	1.082383
C21	C22	1.389152
C21	C23	1.386876
C22	H48	1.083134
C22	C24	1.387507
C23	H49	1.082556
C23	C25	1.388517
C24	C26	1.389060
C24	H50	1.082258
C25	H51	1.082089
C25	C26	1.387725
C26	H52	1.081775

Solvation input


CPCM Dielectric	-0.02997178Eh
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	-1117.85521468	Eh
Nuclear Repulsion	2300.09459452	Eh
Electronic Energy	-3417.94980920	Eh
One Electron Energy	-6089.93049659	Eh
Two Electron Energy	2671.98068739	Eh
Potential Energy	-2230.65662794	Eh
Kinetic Energy	1112.80141326	Eh
Virial Ratio	2.00454151
Dispersion correction	-0.027033886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.54893	28.58040	-0.96853
y	-4.40024	4.77474	0.37451
z	-0.08886	0.85567	0.76682
μ [Debye]			3.28110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85521468	Eh
Final Single Point Energy	-1117.88224857
CPCM Dielectric	-0.02997178	Eh
Nuclear Repulsion	2300.09459452	Eh
Dispersion correction	-0.027033886	Eh

Report data

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