Phenothrin_RR_CONF173_gas

Title:	Phenothrin_RR_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417649
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_CONF173_gas
O	0.160470	-2.071911	-1.691651
O	-0.536641	-0.042978	-1.057585
O	3.928152	1.676118	0.715611
C	-2.417982	-1.833079	0.732862
C	-3.189559	-1.192417	-0.381862
C	-1.933179	-1.953406	-0.703725
C	-2.954089	-3.100777	1.350004
C	-1.683563	-0.954348	1.716050
C	-4.502724	-1.711101	-0.844443
C	-0.727539	-1.226452	-1.154381
C	-5.675748	-1.410369	-0.286201
C	-6.964075	-1.942171	-0.835583
C	-5.807681	-0.519125	0.910802
C	1.428009	-1.527004	-2.050325
C	2.246238	-1.186455	-0.836037
C	2.701338	0.108680	-0.644870
C	2.536235	-2.167677	0.107158
C	3.433226	0.427158	0.492255
C	3.277808	-1.845022	1.231110
C	3.723707	-0.547727	1.434280
C	3.182883	2.788555	0.455629
C	1.795357	2.814517	0.534769
C	3.890480	3.944585	0.151610
C	1.126348	4.006370	0.299457
C	3.207535	5.128874	-0.069958
C	1.822451	5.166869	-0.001746
H	-3.070171	-0.113652	-0.443076
H	-2.053552	-2.939032	-1.141508
H	-3.454865	-3.739751	0.623966
H	-3.680219	-2.866138	2.130880
H	-2.147118	-3.676188	1.807138
H	-0.782039	-1.447332	2.085546
H	-2.323624	-0.752948	2.577447
H	-1.388918	0.002193	1.291375
H	-4.496293	-2.363936	-1.712683
H	-7.509470	-2.512045	-0.079243
H	-6.805640	-2.591038	-1.696086
H	-7.623910	-1.128604	-1.147415
H	-6.358765	-1.022244	1.709051
H	-6.375812	0.381443	0.663777
H	-4.846128	-0.207360	1.314110
H	1.307582	-0.653468	-2.694538
H	1.908681	-2.313036	-2.633533
H	2.461233	0.873276	-1.373030
H	2.180618	-3.180482	-0.034666
H	3.505914	-2.606591	1.965036
H	4.295226	-0.286320	2.314963
H	1.231851	1.919712	0.764603
H	4.970497	3.907472	0.095654
H	0.046013	4.020190	0.355328
H	3.764722	6.026226	-0.304978
H	1.291229	6.091463	-0.182088

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	1.425562
O1	C10	1.338663
O2	C10	1.202673
O3	C18	1.361889
O3	C21	1.364013
C4	C7	1.508421
C4	C6	1.520952
C4	C5	1.499463
C4	C8	1.509370
C5	H27	1.087076
C5	C6	1.503726
C5	C9	1.485738
C6	H28	1.085174
C6	C10	1.478215
C7	H30	1.091828
C7	H29	1.089126
C7	H31	1.091454
C8	H33	1.091900
C8	H34	1.087260
C8	H32	1.091928
C9	C11	1.333439
C9	H35	1.086313
C11	C13	1.498178
C11	C12	1.498139
C12	H36	1.092823
C12	H37	1.089310
C12	H38	1.092938
C13	H41	1.088319
C13	H39	1.092714
C13	H40	1.093077
C14	H43	1.090424
C14	H42	1.092052
C14	C15	1.503319
C15	C16	1.386014
C15	C17	1.391586
C16	C18	1.389295
C16	H44	1.082809
C17	H45	1.082752
C17	C19	1.384668
C18	C20	1.386431
C19	H46	1.081974
C19	C20	1.386751
C20	H47	1.081929
C21	C23	1.389074
C21	C22	1.390024
C22	C24	1.386888
C22	H48	1.082145
C23	C25	1.384936
C23	H49	1.082102
C24	H50	1.081867
C24	C26	1.386377
C25	H51	1.082096
C25	C26	1.387283
C26	H52	1.081478

Total SCF energy

	Value	Units
Total Energy	-1117.84713726	Eh
Nuclear Repulsion	2241.15405357	Eh
Electronic Energy	-3359.00119084	Eh
One Electron Energy	-5971.18572177	Eh
Two Electron Energy	2612.18453093	Eh
Potential Energy	-2230.71179777	Eh
Kinetic Energy	1112.86466050	Eh
Virial Ratio	2.00447716
Dispersion correction	-0.025293461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.86993	33.24149	-0.62844
y	-10.28081	9.63459	-0.64621
z	6.32240	-6.24437	0.07804
μ [Debye]			2.29975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84713726	Eh
Final Single Point Energy	-1117.87243073
Nuclear Repulsion	2241.15405357	Eh
Dispersion correction	-0.025293461	Eh

Report data

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