Phenothrin_RR_CONF351_water

Title:	Phenothrin_RR_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417211
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_CONF351_water
O	0.326978	-2.958058	0.193409
O	0.680755	-2.672941	-1.988836
O	1.791007	1.700800	1.433446
C	-2.660557	-2.628143	-0.342398
C	-2.070453	-1.286551	-0.037510
C	-1.456557	-2.157427	-1.134019
C	-3.949208	-2.710107	-1.127375
C	-2.548604	-3.721716	0.693246
C	-2.686568	-0.001567	-0.414756
C	-0.065420	-2.626536	-1.034523
C	-2.688222	1.093745	0.352226
C	-3.307137	2.371017	-0.124027
C	-2.077353	1.130993	1.728530
C	1.734443	-3.066433	0.429507
C	2.388962	-1.718587	0.312017
C	1.805387	-0.617462	0.935405
C	3.545694	-1.546572	-0.435348
C	2.379726	0.631836	0.795450
C	4.123692	-0.288136	-0.551018
C	3.541309	0.812167	0.056832
C	1.139410	2.639263	0.678399
C	0.771437	2.434938	-0.646223
C	0.820890	3.829047	1.323553
C	0.103385	3.446144	-1.325711
C	0.148138	4.824012	0.632518
C	-0.207744	4.643234	-0.698304
H	-1.494341	-1.260644	0.881375
H	-1.690149	-1.845605	-2.145975
H	-4.006093	-1.979888	-1.933810
H	-4.805321	-2.548524	-0.469615
H	-4.059013	-3.700060	-1.573693
H	-2.424985	-4.698279	0.221389
H	-3.469344	-3.757341	1.278737
H	-1.729732	-3.575935	1.392686
H	-3.146569	0.054115	-1.396795
H	-4.135024	2.671739	0.523584
H	-3.685857	2.291464	-1.142835
H	-2.583124	3.189521	-0.094730
H	-2.288195	2.076652	2.227249
H	-0.991458	1.021666	1.696485
H	-2.455830	0.333657	2.369945
H	2.195863	-3.793220	-0.240552
H	1.811694	-3.452938	1.445179
H	0.900083	-0.723038	1.521924
H	3.994824	-2.395595	-0.935101
H	5.026727	-0.161141	-1.132928
H	3.980605	1.796623	-0.042808
H	0.993317	1.506827	-1.156242
H	1.102663	3.972115	2.359035
H	-0.179900	3.284985	-2.357614
H	-0.093888	5.749042	1.139195
H	-0.727996	5.423757	-1.236544

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	1.431239
O1	C10	1.331052
O2	C10	1.212289
O3	C21	1.369448
O3	C18	1.377067
C4	C5	1.497013
C4	C8	1.510296
C4	C7	1.511135
C4	C6	1.515867
C5	C9	1.474143
C5	H27	1.084862
C5	C6	1.528929
C6	H28	1.084368
C6	C10	1.471470
C7	H30	1.091644
C7	H31	1.091450
C7	H29	1.089400
C8	H33	1.091710
C8	H32	1.091607
C8	H34	1.086747
C9	C11	1.337151
C9	H35	1.085865
C11	C13	1.506241
C11	C12	1.497096
C12	H38	1.093161
C12	H37	1.089829
C12	H36	1.093266
C13	H39	1.089700
C13	H40	1.091855
C13	H41	1.091056
C14	C15	1.502960
C14	H43	1.089469
C14	H42	1.090920
C15	C16	1.393431
C15	C17	1.387866
C16	H44	1.083848
C16	C18	1.382099
C17	C19	1.389648
C17	H45	1.082733
C18	C20	1.388291
C19	H46	1.081767
C19	C20	1.385395
C20	H47	1.082618
C21	C23	1.390419
C21	C22	1.389884
C22	H48	1.082007
C22	C24	1.389437
C23	H49	1.082630
C23	C25	1.385670
C24	H50	1.082149
C24	C26	1.386891
C25	H51	1.082118
C25	C26	1.389396
C26	H52	1.081471

Solvation input


CPCM Dielectric	-0.03175999Eh
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	-1117.85207045	Eh
Nuclear Repulsion	2374.06412524	Eh
Electronic Energy	-3491.91619569	Eh
One Electron Energy	-6237.79389899	Eh
Two Electron Energy	2745.87770330	Eh
Potential Energy	-2230.66435302	Eh
Kinetic Energy	1112.81228258	Eh
Virial Ratio	2.00452888
Dispersion correction	-0.030059420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.85853	22.28598	-0.57255
y	-0.72054	0.80457	0.08403
z	1.38213	-0.59116	0.79097
μ [Debye]			2.49109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85207045	Eh
Final Single Point Energy	-1117.88212987
CPCM Dielectric	-0.03175999	Eh
Nuclear Repulsion	2374.06412524	Eh
Dispersion correction	-0.030059420	Eh

Report data

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