Phenothrin_RS_CONF73_gas

Title:	Phenothrin_RS_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462111
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_RS_CONF73_gas
O	-1.972909	1.003213	1.387510
O	-0.888383	-0.544061	2.585469
O	3.202713	1.041842	-0.100675
C	-3.665072	-1.128954	0.113328
C	-2.344652	-1.403283	-0.545077
C	-2.441758	-1.283725	0.982068
C	-4.624380	-2.296815	0.185162
C	-4.386932	0.181636	-0.089597
C	-1.623454	-0.409260	-1.358290
C	-1.690343	-0.254631	1.737675
C	-0.832364	-0.660460	-2.406433
C	-0.152846	0.467462	-3.125583
C	-0.519348	-2.019167	-2.955812
C	-1.160637	2.060109	1.908166
C	-0.049415	2.370281	0.946339
C	1.084051	1.565542	0.919326
C	-0.169985	3.420882	0.044301
C	2.069814	1.792016	-0.031329
C	0.837571	3.663005	-0.877680
C	1.953471	2.845142	-0.929523
C	3.157478	-0.306741	0.113979
C	4.269267	-0.881897	0.712597
C	2.085996	-1.095956	-0.286050
C	4.308660	-2.253212	0.909209
C	2.135861	-2.464346	-0.071254
C	3.242109	-3.051464	0.523894
H	-2.208194	-2.429955	-0.865565
H	-2.361908	-2.234902	1.495769
H	-4.106053	-3.246328	0.326428
H	-5.207238	-2.372964	-0.734469
H	-5.323785	-2.177046	1.014606
H	-5.053138	0.090179	-0.949227
H	-3.735054	1.028671	-0.270423
H	-5.002210	0.417428	0.780009
H	-1.737847	0.629932	-1.076475
H	-0.467286	0.514626	-4.171654
H	0.931902	0.330104	-3.132984
H	-0.358722	1.431757	-2.662797
H	-1.017249	-2.834014	-2.434991
H	0.556845	-2.208052	-2.915112
H	-0.803488	-2.081727	-4.009070
H	-0.777925	1.801565	2.895434
H	-1.829008	2.914682	2.011447
H	1.187046	0.757803	1.633005
H	-1.050112	4.051770	0.062337
H	0.747330	4.486564	-1.573521
H	2.736174	3.016653	-1.656591
H	5.095216	-0.253475	1.018391
H	1.208255	-0.658470	-0.744717
H	5.177590	-2.696883	1.376916
H	1.293323	-3.072315	-0.373748
H	3.271429	-4.119749	0.688949

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	1.335901
O1	C14	1.431048
O2	C10	1.202358
O3	C18	1.360526
O3	C21	1.366308
C4	C5	1.500754
C4	C6	1.508363
C4	C7	1.513054
C4	C8	1.509936
C5	C6	1.534893
C5	H27	1.084153
C5	C9	1.472930
C6	H28	1.083975
C6	C10	1.481419
C7	H31	1.091554
C7	H29	1.090960
C7	H30	1.091441
C8	H34	1.091045
C8	H33	1.084025
C8	H32	1.091402
C9	H35	1.082786
C9	C11	1.336985
C11	C13	1.498626
C11	C12	1.500376
C12	H36	1.093326
C12	H37	1.093435
C12	H38	1.089229
C13	H41	1.092704
C13	H39	1.087720
C13	H40	1.093401
C14	H42	1.089959
C14	H43	1.089808
C14	C15	1.502043
C15	C16	1.390352
C15	C17	1.389954
C16	C18	1.388079
C16	H44	1.082769
C17	C19	1.387026
C17	H45	1.083037
C18	C20	1.389015
C19	C20	1.384493
C19	H46	1.081937
C20	H47	1.081974
C21	C23	1.389589
C21	C22	1.387524
C22	C24	1.385898
C22	H48	1.081950
C23	C25	1.386043
C23	H49	1.082681
C24	C26	1.386797
C24	H50	1.081958
C25	C26	1.386612
C25	H51	1.082127
C26	H52	1.081358

Total SCF energy

	Value	Units
Total Energy	-1117.84140227	Eh
Nuclear Repulsion	2404.56923254	Eh
Electronic Energy	-3522.41063481	Eh
One Electron Energy	-6297.73753509	Eh
Two Electron Energy	2775.32690028	Eh
Potential Energy	-2230.70188063	Eh
Kinetic Energy	1112.86047835	Eh
Virial Ratio	2.00447578
Dispersion correction	-0.031168571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.96388	17.25666	-0.70722
y	-8.43082	8.55017	0.11935
z	-13.64695	12.93266	-0.71429
μ [Debye]			2.57289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84140227	Eh
Final Single Point Energy	-1117.87257084
Nuclear Repulsion	2404.56923254	Eh
Dispersion correction	-0.031168571	Eh

Report data

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