Phenothrin_RS_CONF320_gas

Title:	Phenothrin_RS_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406138
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_RS_CONF320_gas
O	-1.883861	1.205804	-0.102281
O	-3.452372	1.794394	1.366477
O	2.889042	0.086623	-1.485303
C	-3.555331	-1.100082	-1.026472
C	-3.023555	-1.600312	0.275678
C	-3.725349	-0.242698	0.208128
C	-4.838759	-1.728509	-1.523548
C	-2.624563	-0.736746	-2.159697
C	-1.571295	-1.735170	0.555943
C	-3.027448	1.015889	0.552953
C	-1.017822	-1.654882	1.767477
C	0.448044	-1.880997	1.975656
C	-1.796713	-1.342796	3.009690
C	-1.112082	2.347489	0.250712
C	0.138962	2.331614	-0.577732
C	0.942448	1.196163	-0.610502
C	0.509617	3.454829	-1.305512
C	2.104686	1.197481	-1.367935
C	1.675921	3.447317	-2.056605
C	2.481200	2.322303	-2.089458
C	3.265728	-0.609662	-0.377043
C	3.443966	-1.978784	-0.527284
C	3.521953	0.002047	0.844280
C	3.877618	-2.736156	0.549031
C	3.948387	-0.770553	1.913731
C	4.125825	-2.139030	1.776213
H	-3.635735	-2.356778	0.761211
H	-4.725041	-0.233895	0.627259
H	-4.627366	-2.640098	-2.085410
H	-5.376424	-1.046693	-2.184728
H	-5.510672	-1.994013	-0.706277
H	-1.639777	-0.409791	-1.842621
H	-3.053812	0.059203	-2.769867
H	-2.493771	-1.607840	-2.804848
H	-0.928582	-1.965498	-0.288709
H	0.974693	-2.105355	1.048793
H	0.622984	-2.711730	2.663970
H	0.924263	-1.005953	2.424049
H	-1.740476	-2.173083	3.718522
H	-2.847010	-1.134058	2.818708
H	-1.374806	-0.473072	3.519372
H	-0.872218	2.317325	1.317604
H	-1.679302	3.264704	0.075081
H	0.651928	0.310635	-0.056380
H	-0.118032	4.336947	-1.293068
H	1.959217	4.324331	-2.623033
H	3.390927	2.302681	-2.674654
H	3.246679	-2.438583	-1.486820
H	3.396489	1.070487	0.962557
H	4.014909	-3.802361	0.426197
H	4.149917	-0.291383	2.862845
H	4.459337	-2.733275	2.615837

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	1.422565
O1	C10	1.331612
O2	C10	1.203516
O3	C18	1.364916
O3	C21	1.361964
C4	C5	1.492853
C4	C7	1.513008
C4	C6	1.512696
C4	C8	1.510808
C5	H27	1.087542
C5	C9	1.485192
C5	C6	1.529769
C6	C10	1.479869
C6	H28	1.084035
C7	H30	1.091382
C7	H31	1.090821
C7	H29	1.091499
C8	H33	1.090916
C8	H32	1.085007
C8	H34	1.091848
C9	C11	1.334389
C9	H35	1.086079
C11	C13	1.499054
C11	C12	1.497742
C12	H38	1.092494
C12	H37	1.092931
C12	H36	1.089390
C13	H39	1.093152
C13	H40	1.087736
C13	H41	1.092795
C14	H42	1.093939
C14	H43	1.092643
C14	C15	1.500561
C15	C17	1.388762
C15	C16	1.391371
C16	H44	1.084257
C16	C18	1.387265
C17	H45	1.082696
C17	C19	1.387250
C18	C20	1.388374
C19	C20	1.383911
C19	H46	1.081781
C20	H47	1.081870
C21	C22	1.388825
C21	C23	1.389773
C22	C24	1.385684
C22	H48	1.082149
C23	H49	1.082264
C23	C25	1.386536
C24	C26	1.387134
C24	H50	1.082003
C25	H51	1.082144
C25	C26	1.386768
C26	H52	1.081354

Total SCF energy

	Value	Units
Total Energy	-1117.84107202	Eh
Nuclear Repulsion	2355.18193761	Eh
Electronic Energy	-3473.02300964	Eh
One Electron Energy	-6198.83233114	Eh
Two Electron Energy	2725.80932151	Eh
Potential Energy	-2230.69729508	Eh
Kinetic Energy	1112.85622305	Eh
Virial Ratio	2.00447933
Dispersion correction	-0.029859310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.95300	12.47202	0.51902
y	-12.33624	11.90208	-0.43416
z	4.55672	-4.70020	-0.14348
μ [Debye]			1.75820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84107202	Eh
Final Single Point Energy	-1117.87093133
Nuclear Repulsion	2355.18193761	Eh
Dispersion correction	-0.029859310	Eh

Report data

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