Phenothrin_RR_CONF195_water

Title:	Phenothrin_RR_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417239
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_CONF195_water
O	0.262720	-2.837127	0.525732
O	-0.320280	-1.955706	-1.443357
O	2.697482	1.467559	1.400257
C	-2.290938	-0.435736	0.551955
C	-3.028624	-1.357363	-0.375802
C	-1.844263	-1.882650	0.403170
C	-2.903224	-0.067382	1.880782
C	-1.467208	0.681144	-0.041386
C	-4.373534	-1.887752	-0.077141
C	-0.590443	-2.215423	-0.293112
C	-5.389179	-1.928455	-0.944428
C	-6.712050	-2.516194	-0.559348
C	-5.282733	-1.412094	-2.355146
C	1.583638	-3.071707	0.037328
C	2.347925	-1.793192	-0.168495
C	2.165956	-0.714726	0.691929
C	3.252053	-1.684939	-1.217076
C	2.883435	0.452658	0.493266
C	3.975645	-0.513392	-1.396219
C	3.796837	0.566805	-0.547234
C	2.454672	2.739511	0.948613
C	1.715233	2.995295	-0.199827
C	2.938049	3.782340	1.726784
C	1.470254	4.311436	-0.565589
C	2.676032	5.091840	1.353046
C	1.947218	5.363769	0.203704
H	-2.825568	-1.178866	-1.426982
H	-2.062475	-2.511376	1.259594
H	-2.129393	0.255890	2.579162
H	-3.439087	-0.893588	2.345057
H	-3.604861	0.760403	1.760309
H	-2.086058	1.574553	-0.145863
H	-1.067076	0.448527	-1.026053
H	-0.630949	0.937451	0.613102
H	-4.531001	-2.286407	0.920575
H	-7.512185	-1.777502	-0.654081
H	-6.715039	-2.888436	0.465043
H	-6.980094	-3.344443	-1.220493
H	-4.632689	-2.039870	-2.967605
H	-4.879763	-0.400260	-2.396770
H	-6.257032	-1.393711	-2.841349
H	1.559993	-3.661793	-0.880898
H	2.056507	-3.680351	0.808040
H	1.465697	-0.767706	1.516947
H	3.387695	-2.513881	-1.900424
H	4.681373	-0.436106	-2.212758
H	4.360896	1.479250	-0.693821
H	1.326208	2.186198	-0.805075
H	3.511040	3.568315	2.619485
H	0.895187	4.510802	-1.459855
H	3.053488	5.902387	1.962141
H	1.750972	6.386251	-0.088731

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	1.427722
O1	C10	1.336005
O2	C10	1.209754
O3	C21	1.371423
O3	C18	1.373767
C4	C7	1.508761
C4	C5	1.501436
C4	C8	1.509306
C4	C6	1.521583
C5	H27	1.085390
C5	C9	1.476243
C5	C6	1.511765
C6	H28	1.084608
C6	C10	1.472281
C7	H29	1.091354
C7	H31	1.091804
C7	H30	1.088723
C8	H32	1.091820
C8	H33	1.088019
C8	H34	1.092418
C9	H35	1.085891
C9	C11	1.336180
C11	C12	1.497902
C11	C13	1.506016
C12	H37	1.089931
C12	H38	1.093141
C12	H36	1.093095
C13	H41	1.089032
C13	H39	1.091680
C13	H40	1.089920
C14	C15	1.503695
C14	H43	1.089977
C14	H42	1.091742
C15	C16	1.391593
C15	C17	1.388772
C16	C18	1.384568
C16	H44	1.083432
C17	H45	1.082824
C17	C19	1.388596
C18	C20	1.389235
C19	C20	1.385487
C19	H46	1.082017
C20	H47	1.082685
C21	C23	1.388055
C21	C22	1.389644
C22	C24	1.387813
C22	H48	1.082730
C23	H49	1.082146
C23	C25	1.386767
C24	C26	1.388060
C24	H50	1.081740
C25	C26	1.387841
C25	H51	1.081876
C26	H52	1.081434

Solvation input


CPCM Dielectric	-0.03062434Eh
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	-1117.85536871	Eh
Nuclear Repulsion	2254.90984771	Eh
Electronic Energy	-3372.76521642	Eh
One Electron Energy	-5999.75668825	Eh
Two Electron Energy	2626.99147183	Eh
Potential Energy	-2230.66725540	Eh
Kinetic Energy	1112.81188669	Eh
Virial Ratio	2.00453220
Dispersion correction	-0.025579723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.50911	29.25307	-0.25604
y	-1.64271	1.70831	0.06561
z	-3.51408	3.79490	0.28082
μ [Debye]			0.98023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85536871	Eh
Final Single Point Energy	-1117.88094844
CPCM Dielectric	-0.03062434	Eh
Nuclear Repulsion	2254.90984771	Eh
Dispersion correction	-0.025579723	Eh

Report data

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