Phenothrin_RR_CONF426_gas

Title:	Phenothrin_RR_CONF426_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410760
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_CONF426_gas
O	-0.081631	-0.661558	1.801126
O	-0.479672	-2.701628	0.970417
O	3.921174	1.627673	-0.931847
C	-2.511399	-1.055633	-0.771989
C	-3.232185	-1.852995	0.274668
C	-2.091840	-0.959314	0.685400
C	-3.195858	0.161890	-1.343192
C	-1.645684	-1.776532	-1.775691
C	-4.613800	-1.525143	0.702293
C	-0.822732	-1.561923	1.148181
C	-5.714706	-2.159521	0.296350
C	-7.070695	-1.772269	0.803488
C	-5.701403	-3.295093	-0.680704
C	1.236416	-1.055177	2.187305
C	2.187272	-0.950350	1.028771
C	2.599434	0.309202	0.603911
C	2.632434	-2.084307	0.363389
C	3.449700	0.429402	-0.485787
C	3.493395	-1.954234	-0.716825
C	3.900769	-0.704924	-1.150186
C	3.189644	2.762764	-0.725213
C	1.876181	2.866409	-1.167070
C	3.811568	3.835423	-0.105955
C	1.187485	4.053396	-0.978440
C	3.114271	5.022104	0.068307
C	1.800953	5.134496	-0.360469
H	-2.978016	-2.908854	0.283040
H	-2.349093	-0.024658	1.172829
H	-3.883908	-0.129099	-2.139171
H	-2.464002	0.850706	-1.768933
H	-3.775571	0.707286	-0.599416
H	-1.215818	-2.694658	-1.383475
H	-0.823646	-1.141239	-2.111989
H	-2.241553	-2.034918	-2.653303
H	-4.726750	-0.706319	1.407162
H	-7.551858	-2.609273	1.315796
H	-7.733063	-1.489067	-0.018287
H	-7.024782	-0.936684	1.500822
H	-6.336676	-3.068872	-1.540698
H	-6.106551	-4.203776	-0.227927
H	-4.706766	-3.523226	-1.058379
H	1.234955	-2.062952	2.605225
H	1.512966	-0.358620	2.978796
H	2.255074	1.191876	1.129670
H	2.296660	-3.061970	0.680778
H	3.842539	-2.836647	-1.236381
H	4.568001	-0.597723	-1.995254
H	1.398356	2.025975	-1.654265
H	4.835661	3.737622	0.229344
H	0.165225	4.134806	-1.323497
H	3.601786	5.859944	0.549021
H	1.259162	6.059969	-0.219965

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	1.428747
O1	C10	1.336497
O2	C10	1.203419
O3	C21	1.366113
O3	C18	1.362758
C4	C7	1.509013
C4	C6	1.519635
C4	C8	1.508833
C4	C5	1.500270
C5	H27	1.086053
C5	C9	1.482973
C5	C6	1.505906
C6	C10	1.479168
C6	H28	1.085057
C7	H31	1.089370
C7	H29	1.091636
C7	H30	1.091483
C8	H34	1.091799
C8	H32	1.087002
C8	H33	1.091989
C9	H35	1.086311
C9	C11	1.333874
C11	C12	1.498619
C11	C13	1.498111
C12	H36	1.092956
C12	H37	1.092817
C12	H38	1.089305
C13	H40	1.093095
C13	H39	1.092857
C13	H41	1.088111
C14	H43	1.090014
C14	H42	1.090995
C14	C15	1.502437
C15	C16	1.391709
C15	C17	1.388078
C16	H44	1.083568
C16	C18	1.387387
C17	C19	1.387456
C17	H45	1.081344
C18	C20	1.389815
C19	H46	1.081893
C19	C20	1.383666
C20	H47	1.082049
C21	C22	1.389664
C21	C23	1.385954
C22	C24	1.385215
C22	H48	1.082592
C23	H49	1.082015
C23	C25	1.387372
C24	C26	1.388167
C24	H50	1.081992
C25	C26	1.386104
C25	H51	1.082004
C26	H52	1.081563

Total SCF energy

	Value	Units
Total Energy	-1117.84750819	Eh
Nuclear Repulsion	2226.08526093	Eh
Electronic Energy	-3343.93276912	Eh
One Electron Energy	-5940.90050575	Eh
Two Electron Energy	2596.96773663	Eh
Potential Energy	-2230.70991306	Eh
Kinetic Energy	1112.86240487	Eh
Virial Ratio	2.00447953
Dispersion correction	-0.024264235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.98888	33.42285	-0.56603
y	-8.17675	8.75358	0.57683
z	-5.54225	5.52377	-0.01848
μ [Debye]			2.05471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84750819	Eh
Final Single Point Energy	-1117.87177242
Nuclear Repulsion	2226.08526093	Eh
Dispersion correction	-0.024264235	Eh

Report data

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