Phenothrin_RS_CONF219_gas

Title:	Phenothrin_RS_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410319
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_CONF219_gas
O	-1.311652	1.263432	-1.319951
O	-1.485608	1.427225	0.900794
O	3.758600	0.704303	-1.517512
C	-1.605233	-1.690539	0.804772
C	-3.043295	-1.284913	0.697928
C	-2.002336	-0.642315	-0.215686
C	-1.221000	-3.029892	0.219966
C	-0.796284	-1.329036	2.026356
C	-3.758028	-0.535292	1.746492
C	-1.586981	0.770360	-0.100893
C	-4.988778	-0.797405	2.196019
C	-5.602519	0.053734	3.268728
C	-5.872574	-1.910040	1.717051
C	-0.771261	2.575386	-1.373330
C	0.681702	2.610716	-0.984521
C	1.540251	1.603829	-1.406253
C	1.186438	3.676470	-0.250223
C	2.888936	1.666648	-1.087312
C	2.539431	3.741812	0.042845
C	3.399567	2.735346	-0.367137
C	3.481196	-0.604346	-1.254354
C	2.869726	-1.014884	-0.075163
C	3.881930	-1.539265	-2.199252
C	2.666923	-2.368063	0.148653
C	3.672757	-2.888264	-1.960576
C	3.062060	-3.310809	-0.789004
H	-3.661039	-1.991647	0.155198
H	-2.028157	-0.991055	-1.241435
H	-1.330276	-3.820197	0.965310
H	-0.182280	-3.024077	-0.116359
H	-1.842721	-3.296808	-0.636046
H	-1.076401	-0.382487	2.476176
H	0.264106	-1.270595	1.774011
H	-0.916148	-2.107529	2.781747
H	-3.236860	0.305700	2.185663
H	-6.541830	0.497144	2.927832
H	-4.943525	0.864278	3.576816
H	-5.842880	-0.539691	4.154703
H	-6.803155	-1.512421	1.304252
H	-6.156462	-2.558078	2.549945
H	-5.417878	-2.540767	0.956646
H	-1.349100	3.265979	-0.755478
H	-0.888314	2.880290	-2.414593
H	1.163744	0.766623	-1.981687
H	0.519390	4.453903	0.100127
H	2.927166	4.574091	0.615059
H	4.454934	2.770140	-0.131628
H	2.561283	-0.289207	0.666637
H	4.357083	-1.203688	-3.111672
H	2.200687	-2.685798	1.072567
H	3.985557	-3.612708	-2.700894
H	2.900317	-4.364346	-0.605822

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	1.343513
O1	C14	1.419893
O2	C10	1.202134
O3	C18	1.366563
O3	C21	1.363366
C4	C8	1.509089
C4	C6	1.515849
C4	C7	1.511125
C4	C5	1.497989
C5	C6	1.526833
C5	H27	1.084268
C5	C9	1.473859
C6	C10	1.476939
C6	H28	1.083719
C7	H31	1.091118
C7	H29	1.091815
C7	H30	1.091828
C8	H33	1.091568
C8	H34	1.091345
C8	H32	1.084785
C9	H35	1.082476
C9	C11	1.336235
C11	C13	1.499487
C11	C12	1.500607
C12	H37	1.089116
C12	H36	1.093219
C12	H38	1.093105
C13	H41	1.087557
C13	H39	1.092925
C13	H40	1.092821
C14	C15	1.504501
C14	H42	1.092043
C14	H43	1.091282
C15	C16	1.388807
C15	C17	1.389167
C16	C18	1.387307
C16	H44	1.083419
C17	C19	1.385911
C17	H45	1.082636
C18	C20	1.386186
C19	C20	1.385963
C19	H46	1.081876
C20	H47	1.081885
C21	C23	1.388342
C21	C22	1.390298
C22	H48	1.082595
C22	C24	1.386476
C23	H49	1.082078
C23	C25	1.385828
C24	H50	1.082566
C24	C26	1.387121
C25	C26	1.387111
C25	H51	1.082004
C26	H52	1.081507

Total SCF energy

	Value	Units
Total Energy	-1117.84494873	Eh
Nuclear Repulsion	2290.84720909	Eh
Electronic Energy	-3408.69215781	Eh
One Electron Energy	-6070.40618334	Eh
Two Electron Energy	2661.71402553	Eh
Potential Energy	-2230.69677563	Eh
Kinetic Energy	1112.85182690	Eh
Virial Ratio	2.00448678
Dispersion correction	-0.026130707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.91097	24.53417	-0.37680
y	-14.52077	14.09452	-0.42625
z	14.10022	-14.33097	-0.23075
μ [Debye]			1.56050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84494873	Eh
Final Single Point Energy	-1117.87107943
Nuclear Repulsion	2290.84720909	Eh
Dispersion correction	-0.026130707	Eh

Report data

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