Phenothrin_RS_CONF145_water

Title:	Phenothrin_RS_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405869
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_CONF145_water
O	-1.693162	1.609133	0.314507
O	-2.632161	0.511305	-1.400087
O	3.313514	1.033374	-0.223809
C	-3.630438	-1.470938	0.801457
C	-2.323528	-1.994994	0.323338
C	-2.440898	-0.526258	0.751878
C	-4.061463	-1.860838	2.195459
C	-4.795593	-1.312357	-0.142761
C	-2.092481	-2.403630	-1.083228
C	-2.292341	0.546740	-0.239829
C	-0.893115	-2.513605	-1.660203
C	-0.751132	-2.990296	-3.073078
C	0.391576	-2.170549	-0.973613
C	-1.321147	2.722517	-0.494297
C	0.169559	2.917263	-0.460213
C	1.036439	1.837333	-0.339329
C	0.684909	4.203645	-0.589517
C	2.407721	2.058431	-0.316693
C	2.056536	4.405476	-0.599525
C	2.927948	3.337356	-0.449694
C	3.076207	-0.056471	0.575020
C	3.605820	-1.264971	0.143314
C	2.403878	0.027709	1.788519
C	3.457775	-2.397790	0.930036
C	2.250948	-1.117864	2.557499
C	2.772986	-2.333253	2.135898
H	-1.764986	-2.569449	1.057387
H	-2.000419	-0.297306	1.714897
H	-4.593876	-2.813748	2.175420
H	-4.733533	-1.113747	2.621457
H	-3.210833	-1.969399	2.869068
H	-5.368861	-2.241094	-0.169645
H	-4.515046	-1.073898	-1.164531
H	-5.465552	-0.526581	0.210001
H	-2.967602	-2.665069	-1.670395
H	-0.127752	-3.886634	-3.125504
H	-0.257590	-2.236173	-3.691382
H	-1.713719	-3.222291	-3.528296
H	0.257409	-1.806083	0.043985
H	0.931964	-1.404779	-1.535975
H	1.051588	-3.040756	-0.933943
H	-1.823967	3.602034	-0.089301
H	-1.665332	2.594193	-1.521585
H	0.653663	0.827257	-0.259428
H	0.012970	5.048260	-0.678995
H	2.453986	5.406296	-0.704298
H	3.998935	3.493295	-0.436995
H	4.131367	-1.317116	-0.801711
H	2.001463	0.967972	2.142161
H	3.873531	-3.336875	0.589080
H	1.723491	-1.051324	3.500048
H	2.650511	-3.219961	2.743160

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	1.339770
O1	C14	1.425547
O2	C10	1.209517
O3	C21	1.371935
O3	C18	1.371069
C4	C6	1.519830
C4	C8	1.508072
C4	C7	1.510313
C4	C5	1.487026
C5	C9	1.482833
C5	H27	1.086644
C5	C6	1.534473
C6	H28	1.083442
C6	C10	1.468631
C7	H31	1.090461
C7	H29	1.091743
C7	H30	1.091466
C8	H33	1.086086
C8	H34	1.091206
C8	H32	1.091747
C9	H35	1.085796
C9	C11	1.335468
C11	C12	1.497868
C11	C13	1.496504
C12	H37	1.092971
C12	H36	1.093057
C12	H38	1.089779
C13	H41	1.092909
C13	H39	1.089193
C13	H40	1.093011
C14	H42	1.091054
C14	H43	1.090986
C14	C15	1.503759
C15	C16	1.390087
C15	C17	1.391792
C16	H44	1.083123
C16	C18	1.389176
C17	H45	1.082997
C17	C19	1.386433
C18	C20	1.387074
C19	H46	1.081936
C19	C20	1.386610
C20	H47	1.082355
C21	C23	1.389853
C21	C22	1.388284
C22	H48	1.082585
C22	C24	1.387129
C23	H49	1.082171
C23	C25	1.388184
C24	H50	1.082120
C24	C26	1.388238
C25	H51	1.082145
C25	C26	1.388323
C26	H52	1.081674

Solvation input


CPCM Dielectric	-0.03037055Eh
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	-1117.85250274	Eh
Nuclear Repulsion	2342.37059170	Eh
Electronic Energy	-3460.22309443	Eh
One Electron Energy	-6174.49218830	Eh
Two Electron Energy	2714.26909386	Eh
Potential Energy	-2230.64470215	Eh
Kinetic Energy	1112.79219942	Eh
Virial Ratio	2.00454739
Dispersion correction	-0.028226207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.38995	15.36251	-0.02744
y	-16.99183	16.87571	-0.11612
z	-0.60983	1.78817	1.17835
μ [Debye]			3.01044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85250274	Eh
Final Single Point Energy	-1117.88072894
CPCM Dielectric	-0.03037055	Eh
Nuclear Repulsion	2342.3705917	Eh
Dispersion correction	-0.028226207	Eh

Report data

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