Phenothrin_RS_CONF369_gas

Title:	Phenothrin_RS_CONF369_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417091
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_CONF369_gas
O	-2.393622	1.833879	-1.055857
O	-1.924034	-0.305924	-1.506224
O	3.077949	0.322590	-1.236950
C	-4.604384	-0.945426	-0.065962
C	-3.598325	-0.894205	1.032207
C	-3.683072	0.254906	0.030213
C	-6.046522	-0.675446	0.295859
C	-4.456483	-1.952384	-1.180201
C	-2.447537	-1.828750	1.085264
C	-2.581530	0.511822	-0.920438
C	-1.211094	-1.517762	1.471434
C	-0.126778	-2.549515	1.494499
C	-0.793907	-0.135857	1.871142
C	-1.341516	2.259254	-1.918783
C	-0.005921	2.246790	-1.228828
C	0.926192	1.252405	-1.501529
C	0.305001	3.236042	-0.302087
C	2.165909	1.275133	-0.881252
C	1.542943	3.246320	0.321356
C	2.485431	2.273158	0.029361
C	3.584600	-0.533223	-0.307459
C	4.683800	-1.287259	-0.705997
C	3.046638	-0.703599	0.962025
C	5.234670	-2.211728	0.163981
C	3.614123	-1.632442	1.823447
C	4.706203	-2.390343	1.435684
H	-3.996856	-0.618118	2.006402
H	-4.142971	1.160468	0.408915
H	-6.537781	-1.594315	0.620942
H	-6.600192	-0.288420	-0.561158
H	-6.137653	0.050263	1.105131
H	-3.423224	-2.181097	-1.422143
H	-4.938053	-1.588757	-2.089568
H	-4.953869	-2.882438	-0.897066
H	-2.652318	-2.855747	0.798169
H	0.683885	-2.280293	0.813774
H	-0.493539	-3.533348	1.204442
H	0.318323	-2.635601	2.489282
H	-1.630596	0.553119	1.966864
H	-0.104987	0.285878	1.133715
H	-0.264682	-0.150137	2.827230
H	-1.608640	3.278669	-2.198234
H	-1.315874	1.655876	-2.827625
H	0.692641	0.459230	-2.199864
H	-0.418311	4.009737	-0.075966
H	1.784603	4.026122	1.031297
H	3.460452	2.291024	0.499293
H	5.091863	-1.148389	-1.698513
H	2.187329	-0.132484	1.285334
H	6.086678	-2.796767	-0.156470
H	3.183861	-1.763443	2.807756
H	5.139087	-3.113860	2.112708

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	1.342193
O1	C14	1.425662
O2	C10	1.201730
O3	C21	1.361273
O3	C18	1.365898
C4	C8	1.509095
C4	C7	1.511147
C4	C5	1.490219
C4	C6	1.516200
C5	C9	1.483409
C5	H27	1.088167
C5	C6	1.526968
C6	H28	1.083958
C6	C10	1.477545
C7	H29	1.091483
C7	H31	1.090816
C7	H30	1.091246
C8	H32	1.085573
C8	H33	1.091367
C8	H34	1.092043
C9	C11	1.332153
C9	H35	1.085855
C11	C13	1.497823
C11	C12	1.496926
C12	H38	1.093215
C12	H36	1.092264
C12	H37	1.089300
C13	H41	1.092880
C13	H39	1.088071
C13	H40	1.093741
C14	H42	1.090255
C14	H43	1.091199
C14	C15	1.503332
C15	C16	1.389965
C15	C17	1.390734
C16	C18	1.386419
C16	H44	1.082287
C17	C19	1.386105
C17	H45	1.083012
C18	C20	1.388295
C19	C20	1.385853
C19	H46	1.081900
C20	H47	1.082507
C21	C22	1.391274
C21	C23	1.389252
C22	H48	1.082076
C22	C24	1.383822
C23	C25	1.388105
C23	H49	1.081255
C24	C26	1.388672
C24	H50	1.082071
C25	C26	1.384707
C25	H51	1.082197
C26	H52	1.081308

Total SCF energy

	Value	Units
Total Energy	-1117.84298295	Eh
Nuclear Repulsion	2336.19198421	Eh
Electronic Energy	-3454.03496716	Eh
One Electron Energy	-6161.32918507	Eh
Two Electron Energy	2707.29421791	Eh
Potential Energy	-2230.70848009	Eh
Kinetic Energy	1112.86549714	Eh
Virial Ratio	2.00447268
Dispersion correction	-0.029318020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.67711	17.36044	-0.31667
y	-10.00891	10.52092	0.51201
z	9.46383	-8.91442	0.54940
μ [Debye]			2.07166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84298295	Eh
Final Single Point Energy	-1117.87230097
Nuclear Repulsion	2336.19198421	Eh
Dispersion correction	-0.029318020	Eh

Report data

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