Phenothrin_RS_CONF303_gas

Title:	Phenothrin_RS_CONF303_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462075
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_CONF303_gas
O	-1.960903	1.477406	-2.066885
O	-0.989945	-0.486966	-1.632757
O	3.198450	0.922678	0.182340
C	-3.429956	-1.257465	0.027037
C	-2.976080	-0.062245	0.814252
C	-3.140127	0.029922	-0.697922
C	-4.898175	-1.605956	0.125820
C	-2.549749	-2.476439	-0.120799
C	-1.636710	0.085159	1.443391
C	-1.922858	0.259092	-1.506964
C	-1.193475	-0.610713	2.491483
C	0.148544	-0.330835	3.098459
C	-1.975319	-1.703842	3.152958
C	-0.726269	1.974263	-2.589845
C	0.216802	2.281602	-1.459697
C	1.318395	1.472604	-1.222758
C	-0.072082	3.327892	-0.588981
C	2.105877	1.684749	-0.098224
C	0.733543	3.550828	0.514705
C	1.816371	2.724377	0.774016
C	3.182124	-0.429854	-0.008446
C	2.034291	-1.203309	0.116502
C	4.404225	-1.027056	-0.288029
C	2.123413	-2.577370	-0.046453
C	4.477925	-2.402569	-0.436253
C	3.338779	-3.185627	-0.320203
H	-3.767055	0.456545	1.352108
H	-3.996742	0.604628	-1.032604
H	-5.086100	-2.243780	0.991957
H	-5.231374	-2.146433	-0.761894
H	-5.525492	-0.718953	0.227872
H	-2.670586	-2.923440	-1.108140
H	-2.847613	-3.224136	0.616513
H	-1.495049	-2.265112	0.021862
H	-1.002728	0.879232	1.056339
H	0.654377	0.500921	2.609029
H	0.802346	-1.204056	3.031694
H	0.054454	-0.090640	4.160443
H	-2.963850	-1.841533	2.719866
H	-2.102659	-1.492918	4.217589
H	-1.442429	-2.655673	3.087763
H	-0.999952	2.878372	-3.133249
H	-0.285700	1.270169	-3.298178
H	1.534831	0.652839	-1.895247
H	-0.932481	3.960246	-0.768787
H	0.510723	4.364582	1.191908
H	2.441319	2.881309	1.643422
H	1.071930	-0.754840	0.324344
H	5.288467	-0.410618	-0.382917
H	1.223227	-3.171606	0.039680
H	5.433269	-2.862426	-0.652448
H	3.397810	-4.258334	-0.444558

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	1.341360
O1	C14	1.429921
O2	C10	1.201147
O3	C18	1.361317
O3	C21	1.366019
C4	C7	1.512240
C4	C8	1.510800
C4	C5	1.501420
C4	C6	1.505633
C5	C9	1.487096
C5	H27	1.088151
C5	C6	1.523836
C6	H28	1.084476
C6	C10	1.479463
C7	H31	1.091199
C7	H30	1.091409
C7	H29	1.091938
C8	H32	1.090529
C8	H34	1.085082
C8	H33	1.091514
C9	C11	1.333864
C9	H35	1.087334
C11	C13	1.497919
C11	C12	1.499255
C12	H36	1.089599
C12	H38	1.092866
C12	H37	1.092900
C13	H40	1.092769
C13	H41	1.092797
C13	H39	1.087989
C14	H43	1.091597
C14	H42	1.089772
C14	C15	1.503687
C15	C17	1.391518
C15	C16	1.387128
C16	H44	1.082174
C16	C18	1.389140
C17	C19	1.384505
C17	H45	1.082815
C18	C20	1.387603
C19	C20	1.386643
C19	H46	1.081873
C20	H47	1.082153
C21	C22	1.389736
C21	C23	1.388650
C22	C24	1.386557
C22	H48	1.081879
C23	C25	1.385438
C23	H49	1.082074
C24	H50	1.082068
C24	C26	1.386373
C25	H51	1.082077
C25	C26	1.387192
C26	H52	1.081503

Total SCF energy

	Value	Units
Total Energy	-1117.84075939	Eh
Nuclear Repulsion	2406.05249785	Eh
Electronic Energy	-3523.89325724	Eh
One Electron Energy	-6301.10367336	Eh
Two Electron Energy	2777.21041612	Eh
Potential Energy	-2230.70177204	Eh
Kinetic Energy	1112.86101265	Eh
Virial Ratio	2.00447472
Dispersion correction	-0.031839751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.99529	16.29117	-0.70413
y	-12.85457	13.03261	0.17805
z	13.20289	-12.94385	0.25905
μ [Debye]			1.95998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84075939	Eh
Final Single Point Energy	-1117.87259914
Nuclear Repulsion	2406.05249785	Eh
Dispersion correction	-0.031839751	Eh

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