Phenothrin_RS_CONF240_gas

Title:	Phenothrin_RS_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417128
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_CONF240_gas
O	-2.070872	2.280101	0.097999
O	-2.867155	0.891551	-1.459028
O	2.589481	0.297047	0.898822
C	-4.780632	-0.217914	0.685086
C	-3.469146	-0.840872	1.030991
C	-3.573586	0.678064	0.824234
C	-5.780269	-0.097616	1.813419
C	-5.445199	-0.464539	-0.647717
C	-2.690336	-1.680233	0.092714
C	-2.840028	1.260730	-0.316233
C	-1.441299	-2.099555	0.303431
C	-0.724899	-2.937405	-0.711396
C	-0.640812	-1.767668	1.525673
C	-1.149818	2.801541	-0.855862
C	-0.005391	1.853780	-1.088182
C	0.822743	1.516141	-0.025651
C	0.225204	1.298238	-2.339496
C	1.870617	0.627567	-0.212047
C	1.282961	0.421725	-2.520778
C	2.109362	0.072513	-1.463995
C	3.880569	-0.130024	0.775076
C	4.227846	-1.328325	1.378870
C	4.836053	0.632007	0.114263
C	5.543995	-1.763272	1.327707
C	6.145409	0.181787	0.062107
C	6.505510	-1.014804	0.666512
H	-3.354825	-1.108581	2.077020
H	-3.522022	1.273885	1.728389
H	-6.468582	0.731206	1.638903
H	-5.294331	0.071756	2.775472
H	-6.372434	-1.010458	1.900054
H	-6.037531	-1.380050	-0.594104
H	-4.750655	-0.554849	-1.475878
H	-6.127318	0.353745	-0.884269
H	-3.171990	-1.962998	-0.835969
H	-0.384398	-3.882119	-0.279615
H	0.164219	-2.416177	-1.075673
H	-1.353687	-3.166145	-1.570693
H	-1.149992	-1.085416	2.203146
H	0.307079	-1.301888	1.249277
H	-0.391613	-2.674502	2.083777
H	-0.794376	3.733386	-0.414904
H	-1.650550	3.041966	-1.795776
H	0.652834	1.930689	0.960853
H	-0.434208	1.534084	-3.163713
H	1.458559	-0.015920	-3.494554
H	2.920786	-0.627055	-1.615992
H	3.469491	-1.906619	1.890339
H	4.558569	1.569333	-0.351002
H	5.815147	-2.696377	1.803537
H	6.890629	0.775399	-0.450635
H	7.530380	-1.357743	0.625886

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	1.342500
O1	C14	1.424813
O2	C10	1.201253
O3	C18	1.363832
O3	C21	1.365508
C4	C6	1.509668
C4	C7	1.512244
C4	C5	1.492556
C4	C8	1.509582
C5	C9	1.480350
C5	H27	1.085778
C5	C6	1.536497
C6	H28	1.084047
C6	C10	1.475897
C7	H30	1.091040
C7	H29	1.091410
C7	H31	1.091534
C8	H33	1.084619
C8	H32	1.091738
C8	H34	1.091252
C9	C11	1.334289
C9	H35	1.083697
C11	C13	1.498267
C11	C12	1.498364
C12	H38	1.089077
C12	H37	1.093118
C12	H36	1.093097
C13	H39	1.087981
C13	H40	1.091716
C13	H41	1.093585
C14	H43	1.091776
C14	H42	1.090467
C14	C15	1.503974
C15	C17	1.388376
C15	C16	1.388805
C16	C18	1.386487
C16	H44	1.083471
C17	H45	1.081564
C17	C19	1.385636
C18	C20	1.390129
C19	H46	1.081946
C19	C20	1.386246
C20	H47	1.082085
C21	C22	1.386035
C21	C23	1.389358
C22	C24	1.387099
C22	H48	1.082186
C23	C25	1.385580
C23	H49	1.082612
C24	H50	1.081953
C24	C26	1.386324
C25	H51	1.081958
C25	C26	1.388095
C26	H52	1.081488

Total SCF energy

	Value	Units
Total Energy	-1117.84323512	Eh
Nuclear Repulsion	2308.08469018	Eh
Electronic Energy	-3425.92792530	Eh
One Electron Energy	-6105.24296484	Eh
Two Electron Energy	2679.31503953	Eh
Potential Energy	-2230.71501469	Eh
Kinetic Energy	1112.87177956	Eh
Virial Ratio	2.00446723
Dispersion correction	-0.027757499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.70605	17.22344	0.51739
y	-11.83613	11.81985	-0.01628
z	2.70439	-2.46874	0.23566
μ [Debye]			1.44568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84323512	Eh
Final Single Point Energy	-1117.87099262
Nuclear Repulsion	2308.08469018	Eh
Dispersion correction	-0.027757499	Eh

Report data

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