Phenothrin_RR_CONF234_water

Title:	Phenothrin_RR_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461952
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF234_water
O	-0.153571	-1.045926	1.640531
O	-0.266830	-2.591321	0.030338
O	3.644769	1.725138	-0.518198
C	-2.231518	-0.508883	-1.272476
C	-3.018959	-1.588519	-0.617185
C	-1.936530	-0.879419	0.175715
C	-2.864370	0.848148	-1.460941
C	-1.267027	-0.868041	-2.374951
C	-4.446613	-1.414879	-0.243254
C	-0.721741	-1.607386	0.570294
C	-5.031796	-1.964078	0.824171
C	-6.486266	-1.752559	1.112234
C	-4.305366	-2.819959	1.814939
C	1.100865	-1.576728	2.084128
C	2.204004	-1.230263	1.125276
C	2.402139	0.103564	0.780437
C	3.008083	-2.217201	0.571174
C	3.379409	0.435140	-0.145519
C	4.006887	-1.868721	-0.328171
C	4.189106	-0.547752	-0.702531
C	2.659092	2.680472	-0.531074
C	1.376893	2.428987	-1.005839
C	3.020772	3.951493	-0.107015
C	0.454435	3.465057	-1.037144
C	2.091641	4.980618	-0.159644
C	0.803340	4.741450	-0.616886
H	-2.739471	-2.594199	-0.923115
H	-2.277513	-0.153980	0.905245
H	-2.095095	1.618731	-1.536598
H	-3.524556	1.121987	-0.638039
H	-3.449111	0.876797	-2.382449
H	-1.771685	-0.777169	-3.339057
H	-0.890484	-1.885611	-2.304285
H	-0.411970	-0.188374	-2.388659
H	-5.055034	-0.812381	-0.912291
H	-6.626274	-1.292134	2.093598
H	-7.023035	-2.704149	1.139500
H	-6.964677	-1.115636	0.368647
H	-3.254377	-2.966068	1.571730
H	-4.772052	-3.805826	1.884815
H	-4.362544	-2.383811	2.815606
H	1.035428	-2.654622	2.240489
H	1.265690	-1.108184	3.053655
H	1.788989	0.872799	1.234234
H	2.851211	-3.254924	0.836797
H	4.636193	-2.635315	-0.760530
H	4.954021	-0.275958	-1.418674
H	1.090921	1.442432	-1.349978
H	4.025158	4.133519	0.253989
H	-0.546146	3.269726	-1.399723
H	2.378748	5.971959	0.165480
H	0.077462	5.542835	-0.649421

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	1.432529
O1	C10	1.335463
O2	C10	1.211043
O3	C18	1.368722
O3	C21	1.372730
C4	C6	1.523671
C4	C7	1.509157
C4	C8	1.508207
C4	C5	1.488316
C5	H27	1.087704
C5	C9	1.485992
C5	C6	1.517618
C6	H28	1.083857
C6	C10	1.470150
C7	H31	1.091751
C7	H29	1.091470
C7	H30	1.089955
C8	H32	1.091988
C8	H34	1.092363
C8	H33	1.087303
C9	C11	1.335461
C9	H35	1.086642
C11	C12	1.497733
C11	C13	1.497282
C12	H38	1.089711
C12	H37	1.092881
C12	H36	1.093009
C13	H41	1.093082
C13	H39	1.088612
C13	H40	1.092983
C14	H43	1.089350
C14	C15	1.502115
C14	H42	1.091140
C15	C16	1.391857
C15	C17	1.388387
C16	C18	1.386504
C16	H44	1.083331
C17	H45	1.082605
C17	C19	1.388477
C18	C20	1.389945
C19	C20	1.385030
C19	H46	1.081955
C20	H47	1.082510
C21	C22	1.390209
C21	C23	1.387852
C22	H48	1.083283
C22	C24	1.387570
C23	H49	1.082704
C23	C25	1.387499
C24	C26	1.388355
C24	H50	1.082026
C25	H51	1.082078
C25	C26	1.387801
C26	H52	1.081746

Solvation input


CPCM Dielectric	-0.03041374Eh
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	-1117.85467939	Eh
Nuclear Repulsion	2285.30567627	Eh
Electronic Energy	-3403.16035566	Eh
One Electron Energy	-6060.19345706	Eh
Two Electron Energy	2657.03310140	Eh
Potential Energy	-2230.66348246	Eh
Kinetic Energy	1112.80880307	Eh
Virial Ratio	2.00453436
Dispersion correction	-0.026262594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.67562	28.68258	-0.99304
y	-5.22919	5.96198	0.73280
z	-1.22444	1.88703	0.66259
μ [Debye]			3.56046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85467939	Eh
Final Single Point Energy	-1117.88094199
CPCM Dielectric	-0.03041374	Eh
Nuclear Repulsion	2285.30567627	Eh
Dispersion correction	-0.026262594	Eh

Report data

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