Phenothrin_RS_CONF66_gas

Title:	Phenothrin_RS_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417073
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_CONF66_gas
O	-1.323610	1.661300	-0.882271
O	-1.235400	1.119381	1.287570
O	3.758808	0.858505	-0.356391
C	-1.645773	-1.780622	0.212255
C	-3.028053	-1.302374	0.534725
C	-2.107167	-0.435984	-0.321068
C	-1.516839	-2.868291	-0.827764
C	-0.593484	-1.882413	1.288643
C	-3.449810	-0.921707	1.895001
C	-1.525059	0.834378	0.154337
C	-4.596901	-1.262400	2.488864
C	-4.884327	-0.811071	3.891045
C	-5.683335	-2.094572	1.876401
C	-0.697077	2.915631	-0.636062
C	0.769050	2.878560	-0.972160
C	1.582199	1.853528	-0.503488
C	1.329797	3.896972	-1.733969
C	2.933004	1.843460	-0.817237
C	2.687786	3.895025	-2.015147
C	3.497255	2.863527	-1.569608
C	3.359151	-0.442115	-0.460751
C	2.719230	-0.929186	-1.595114
C	3.658108	-1.290854	0.595642
C	2.383403	-2.272249	-1.661908
C	3.321824	-2.633433	0.512052
C	2.680189	-3.130507	-0.612541
H	-3.805490	-1.762993	-0.065145
H	-2.347344	-0.421976	-1.377703
H	-0.542033	-2.819131	-1.316071
H	-2.283749	-2.792014	-1.600011
H	-1.609245	-3.852595	-0.364831
H	-0.675036	-2.854495	1.778265
H	-0.672778	-1.119540	2.056338
H	0.405435	-1.817409	0.852906
H	-2.759800	-0.312539	2.463997
H	-5.800208	-0.215464	3.934161
H	-4.074497	-0.208970	4.301321
H	-5.037754	-1.665268	4.556105
H	-6.630750	-1.549873	1.873002
H	-5.850046	-2.999856	2.465762
H	-5.479226	-2.406048	0.854585
H	-0.844436	3.220728	0.401856
H	-1.206900	3.637993	-1.274590
H	1.180404	1.067217	0.122969
H	0.703981	4.696928	-2.110354
H	3.116868	4.693769	-2.605676
H	4.554316	2.841655	-1.798983
H	2.489294	-0.268974	-2.421375
H	4.154113	-0.895732	1.472295
H	1.891813	-2.650100	-2.549139
H	3.555638	-3.291647	1.338315
H	2.414745	-4.177256	-0.672137

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	1.423555
O1	C10	1.341245
O2	C10	1.203888
O3	C21	1.364635
O3	C18	1.365455
C4	C7	1.510393
C4	C5	1.497800
C4	C6	1.518344
C4	C8	1.508736
C5	C9	1.474156
C5	H27	1.084630
C5	C6	1.526776
C6	H28	1.083678
C6	C10	1.476035
C7	H31	1.091650
C7	H30	1.091025
C7	H29	1.091379
C8	H33	1.085181
C8	H34	1.091756
C8	H32	1.091478
C9	H35	1.082107
C9	C11	1.335875
C11	C13	1.499320
C11	C12	1.500807
C12	H37	1.089347
C12	H36	1.093364
C12	H38	1.093388
C13	H41	1.087560
C13	H39	1.092842
C13	H40	1.093013
C14	H42	1.091821
C14	H43	1.090617
C14	C15	1.504614
C15	C16	1.389804
C15	C17	1.389947
C16	C18	1.386800
C16	H44	1.082669
C17	C19	1.386794
C17	H45	1.083162
C18	C20	1.387436
C19	C20	1.384822
C19	H46	1.082048
C20	H47	1.081882
C21	C22	1.390509
C21	C23	1.387696
C22	C24	1.386023
C22	H48	1.082339
C23	C25	1.386576
C23	H49	1.081972
C24	H50	1.082410
C24	C26	1.387754
C25	H51	1.081954
C25	C26	1.386899
C26	H52	1.081525

Total SCF energy

	Value	Units
Total Energy	-1117.84510700	Eh
Nuclear Repulsion	2302.70645800	Eh
Electronic Energy	-3420.55156501	Eh
One Electron Energy	-6094.14208497	Eh
Two Electron Energy	2673.59051996	Eh
Potential Energy	-2230.68661847	Eh
Kinetic Energy	1112.84151147	Eh
Virial Ratio	2.00449623
Dispersion correction	-0.026808479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.14979	23.75838	-0.39141
y	-16.98495	16.64864	-0.33631
z	9.13190	-9.77638	-0.64448
μ [Debye]			2.09857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.845107	Eh
Final Single Point Energy	-1117.87191548
Nuclear Repulsion	2302.706458	Eh
Dispersion correction	-0.026808479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License