Phenothrin_RR_CONF865_gas

Title:	Phenothrin_RR_CONF865_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461670
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_CONF865_gas
O	0.260982	-2.735333	-0.238000
O	-0.759015	-1.615106	1.411269
O	1.988349	2.402747	0.669035
C	-3.262248	-3.198152	0.375430
C	-3.293249	-1.788134	-0.130255
C	-2.050630	-2.617171	-0.334131
C	-4.024483	-4.251514	-0.390877
C	-3.244178	-3.443546	1.864052
C	-4.103781	-1.380623	-1.306018
C	-0.814316	-2.252573	0.391588
C	-5.356308	-0.927155	-1.246337
C	-6.097289	-0.509278	-2.479830
C	-6.118958	-0.791237	0.035993
C	1.548303	-2.418697	0.296312
C	2.050313	-1.106723	-0.236654
C	1.841047	0.070057	0.472049
C	2.713225	-1.060813	-1.458287
C	2.281201	1.279416	-0.044968
C	3.152770	0.151298	-1.966122
C	2.937618	1.329094	-1.268814
C	2.899148	3.412790	0.760343
C	2.415018	4.711586	0.698919
C	4.253391	3.175325	0.965646
C	3.289656	5.776422	0.847441
C	5.117905	4.250189	1.102574
C	4.644012	5.552730	1.044322
H	-3.186557	-1.034607	0.645613
H	-1.882777	-3.000192	-1.335219
H	-5.071938	-4.261204	-0.083439
H	-3.610940	-5.243015	-0.198608
H	-4.006146	-4.082222	-1.466676
H	-2.750156	-2.650709	2.419608
H	-2.740357	-4.383185	2.099266
H	-4.268925	-3.523110	2.232377
H	-3.625648	-1.445773	-2.279217
H	-7.012139	-1.093530	-2.606023
H	-5.495313	-0.628744	-3.379792
H	-6.403573	0.538169	-2.418733
H	-6.384650	0.252494	0.222480
H	-5.565574	-1.154826	0.899679
H	-7.059801	-1.345074	-0.013295
H	2.194503	-3.233035	-0.030989
H	1.525124	-2.419902	1.386877
H	1.320600	0.055044	1.420796
H	2.885940	-1.973975	-2.014247
H	3.665248	0.184711	-2.918490
H	3.275187	2.273796	-1.675299
H	1.357385	4.877629	0.542507
H	4.630430	2.162298	1.023928
H	2.907631	6.787598	0.802306
H	6.171445	4.063486	1.263952
H	5.324479	6.385732	1.155714

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	1.429316
O1	C10	1.336302
O2	C10	1.203815
O3	C21	1.363114
O3	C18	1.362878
C4	C8	1.508821
C4	C5	1.498275
C4	C6	1.519551
C4	C7	1.509238
C5	C6	1.507637
C5	H27	1.086811
C5	C9	1.485074
C6	H28	1.084923
C6	C10	1.479213
C7	H29	1.091684
C7	H31	1.089192
C7	H30	1.091357
C8	H32	1.086872
C8	H34	1.091833
C8	H33	1.091825
C9	C11	1.333424
C9	H35	1.086265
C11	C13	1.498159
C11	C12	1.498392
C12	H37	1.089302
C12	H38	1.093018
C12	H36	1.092806
C13	H40	1.088294
C13	H39	1.093043
C13	H41	1.092863
C14	H42	1.089884
C14	H43	1.090812
C14	C15	1.502446
C15	C17	1.390664
C15	C16	1.389555
C16	C18	1.386936
C16	H44	1.082225
C17	H45	1.082953
C17	C19	1.385752
C18	C20	1.389658
C19	C20	1.385544
C19	H46	1.082014
C20	H47	1.082425
C21	C22	1.387453
C21	C23	1.390149
C22	C24	1.385975
C22	H48	1.081953
C23	H49	1.082487
C23	C25	1.386170
C24	C26	1.386752
C24	H50	1.081877
C25	H51	1.082057
C25	C26	1.387293
C26	H52	1.081358

Total SCF energy

	Value	Units
Total Energy	-1117.84738758	Eh
Nuclear Repulsion	2162.66610389	Eh
Electronic Energy	-3280.51349147	Eh
One Electron Energy	-5814.27550755	Eh
Two Electron Energy	2533.76201608	Eh
Potential Energy	-2230.70790868	Eh
Kinetic Energy	1112.86052110	Eh
Virial Ratio	2.00448112
Dispersion correction	-0.023203858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.63260	31.68871	0.05611
y	-13.23213	12.99523	-0.23690
z	-4.08280	3.45678	-0.62602
μ [Debye]			1.70731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84738758	Eh
Final Single Point Energy	-1117.87059143
Nuclear Repulsion	2162.66610389	Eh
Dispersion correction	-0.023203858	Eh

Report data

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