Phenothrin_RS_CONF226_gas

Title:	Phenothrin_RS_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410317
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_CONF226_gas
O	-1.904496	0.845083	-1.702070
O	-3.052755	-0.949393	-1.018147
O	3.093903	0.769211	0.187722
C	-5.082910	1.022776	0.217298
C	-3.981502	0.960893	1.219247
C	-3.661608	1.239921	-0.253101
C	-5.940312	2.268576	0.222890
C	-5.858251	-0.217391	-0.154795
C	-3.565926	-0.298955	1.883563
C	-2.884587	0.240753	-1.011638
C	-2.339220	-0.541877	2.345899
C	-2.004714	-1.830509	3.032183
C	-1.197905	0.416491	2.201679
C	-0.965458	0.002554	-2.367549
C	0.082959	-0.499652	-1.414230
C	1.139563	0.333985	-1.060210
C	0.005235	-1.772471	-0.861947
C	2.099439	-0.099639	-0.161968
C	0.971715	-2.199303	0.038038
C	2.020446	-1.368885	0.397616
C	4.395901	0.413825	-0.002865
C	5.339847	1.080405	0.768945
C	4.798196	-0.530271	-0.940160
C	6.685526	0.800984	0.599879
C	6.149897	-0.803707	-1.091881
C	7.099900	-0.144799	-0.327681
H	-3.873193	1.849252	1.836871
H	-3.392486	2.264963	-0.481016
H	-6.762780	2.164186	0.933089
H	-6.372402	2.451395	-0.762735
H	-5.371877	3.155902	0.505533
H	-5.262615	-1.124298	-0.138064
H	-6.276334	-0.116582	-1.157777
H	-6.693815	-0.343419	0.536990
H	-4.326753	-1.061959	2.011865
H	-2.862141	-2.499784	3.089316
H	-1.644536	-1.654814	4.049073
H	-1.203057	-2.350807	2.501822
H	-0.776864	0.671252	3.177887
H	-1.476440	1.343803	1.704824
H	-0.388767	-0.037750	1.623690
H	-0.514624	0.635974	-3.131555
H	-1.469375	-0.826143	-2.867278
H	1.221628	1.329310	-1.480887
H	-0.819576	-2.421455	-1.120916
H	0.903873	-3.188801	0.470909
H	2.771167	-1.700733	1.103496
H	5.012349	1.815089	1.492746
H	4.071977	-1.048074	-1.552598
H	7.415455	1.324526	1.203360
H	6.458112	-1.539315	-1.823162
H	8.151269	-0.364177	-0.453881

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	1.426362
O1	C10	1.342568
O2	C10	1.201986
O3	C18	1.366068
O3	C21	1.363019
C4	C6	1.512788
C4	C7	1.512345
C4	C5	1.490245
C4	C8	1.509179
C5	H27	1.087369
C5	C6	1.532318
C5	C9	1.483656
C6	C10	1.475628
C6	H28	1.084012
C7	H31	1.091033
C7	H30	1.091596
C7	H29	1.091665
C8	H32	1.085146
C8	H33	1.091297
C8	H34	1.092070
C9	H35	1.085124
C9	C11	1.333257
C11	C12	1.497816
C11	C13	1.497287
C12	H37	1.093006
C12	H38	1.092999
C12	H36	1.089208
C13	H40	1.088280
C13	H39	1.093234
C13	H41	1.093211
C14	H42	1.090035
C14	C15	1.503398
C14	H43	1.091055
C15	C17	1.389650
C15	C16	1.391651
C16	C18	1.384280
C16	H44	1.083686
C17	C19	1.387891
C17	H45	1.080999
C18	C20	1.389374
C19	C20	1.385181
C19	H46	1.082167
C20	H47	1.082576
C21	C22	1.389624
C21	C23	1.389849
C22	C24	1.384742
C22	H48	1.082083
C23	C25	1.387401
C23	H49	1.081940
C24	C26	1.388013
C24	H50	1.082165
C25	C26	1.385881
C25	H51	1.082076
C26	H52	1.081402

Total SCF energy

	Value	Units
Total Energy	-1117.84421787	Eh
Nuclear Repulsion	2271.59132978	Eh
Electronic Energy	-3389.43554764	Eh
One Electron Energy	-6032.10319800	Eh
Two Electron Energy	2642.66765036	Eh
Potential Energy	-2230.70184235	Eh
Kinetic Energy	1112.85762448	Eh
Virial Ratio	2.00448089
Dispersion correction	-0.027435183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.09746	21.35722	0.25976
y	-0.55799	0.68586	0.12787
z	9.82390	-9.84062	-0.01672
μ [Debye]			0.73716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84421787	Eh
Final Single Point Energy	-1117.87165305
Nuclear Repulsion	2271.59132978	Eh
Dispersion correction	-0.027435183	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License