Phenothrin_RR_CONF339_gas

Title:	Phenothrin_RR_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461578
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF339_gas
O	-0.043492	-1.681171	-1.436336
O	-0.083630	-3.413763	-0.020029
O	1.885747	2.641681	0.962869
C	-3.168660	-3.389953	-0.607371
C	-2.882264	-2.648071	0.653606
C	-2.116088	-2.296617	-0.607878
C	-4.429208	-3.057763	-1.371000
C	-2.773606	-4.842234	-0.712286
C	-3.842502	-1.679430	1.240719
C	-0.664164	-2.559745	-0.638960
C	-3.530705	-0.486237	1.749659
C	-4.584603	0.403633	2.337013
C	-2.138514	0.067000	1.790444
C	1.382061	-1.637895	-1.372723
C	1.823491	-0.843267	-0.175323
C	1.685054	0.540088	-0.191107
C	2.308656	-1.472205	0.965122
C	2.042443	1.286561	0.922490
C	2.654365	-0.718410	2.076507
C	2.529199	0.661098	2.061304
C	2.277137	3.400012	-0.100944
C	3.426675	3.120224	-0.830845
C	1.505739	4.512797	-0.405585
C	3.792211	3.960121	-1.870966
C	1.889221	5.349001	-1.442406
C	3.028678	5.075214	-2.184058
H	-2.288610	-3.207129	1.373723
H	-2.411630	-1.376616	-1.098526
H	-5.271491	-3.644830	-0.998521
H	-4.308793	-3.290785	-2.430404
H	-4.699022	-2.004641	-1.290085
H	-3.585019	-5.470471	-0.339283
H	-1.879200	-5.078647	-0.141631
H	-2.593526	-5.122732	-1.752047
H	-4.881280	-1.996751	1.277121
H	-4.607233	1.372180	1.831055
H	-4.380698	0.609210	3.390793
H	-5.579198	-0.035185	2.267340
H	-2.055686	0.962885	1.169729
H	-1.379591	-0.637511	1.460189
H	-1.879748	0.373659	2.806560
H	1.689716	-1.150435	-2.297806
H	1.806766	-2.642577	-1.358755
H	1.295420	1.035440	-1.073063
H	2.397078	-2.549655	0.988025
H	3.029493	-1.209098	2.964679
H	2.801476	1.256364	2.922862
H	4.035494	2.258880	-0.587925
H	0.615248	4.718582	0.173649
H	4.688213	3.741000	-2.436710
H	1.285333	6.215976	-1.675799
H	3.321589	5.726758	-2.995931

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	1.427628
O1	C10	1.339005
O2	C10	1.203928
O3	C18	1.364747
O3	C21	1.363800
C4	C6	1.517660
C4	C5	1.490797
C4	C8	1.508706
C4	C7	1.510781
C5	C6	1.517197
C5	H27	1.087906
C5	C9	1.484932
C6	C10	1.475902
C6	H28	1.083735
C7	H31	1.090143
C7	H30	1.091392
C7	H29	1.092167
C8	H34	1.091884
C8	H32	1.091881
C8	H33	1.086968
C9	C11	1.334146
C9	H35	1.086774
C11	C13	1.498643
C11	C12	1.499185
C12	H37	1.092836
C12	H36	1.092973
C12	H38	1.089328
C13	H41	1.092470
C13	H39	1.093050
C13	H40	1.086908
C14	H42	1.089976
C14	C15	1.503350
C14	H43	1.090851
C15	C17	1.389807
C15	C16	1.390354
C16	C18	1.387461
C16	H44	1.083990
C17	C19	1.386686
C17	H45	1.081315
C18	C20	1.387455
C19	H46	1.081825
C19	C20	1.385258
C20	H47	1.082016
C21	C22	1.390135
C21	C23	1.387859
C22	H48	1.082397
C22	C24	1.385964
C23	H49	1.082051
C23	C25	1.386107
C24	H50	1.082081
C24	C26	1.387242
C25	H51	1.082035
C25	C26	1.386856
C26	H52	1.081408

Total SCF energy

	Value	Units
Total Energy	-1117.84667293	Eh
Nuclear Repulsion	2250.93286489	Eh
Electronic Energy	-3368.77953782	Eh
One Electron Energy	-5990.65712832	Eh
Two Electron Energy	2621.87759050	Eh
Potential Energy	-2230.70830556	Eh
Kinetic Energy	1112.86163263	Eh
Virial Ratio	2.00447948
Dispersion correction	-0.025280547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.66959	23.56765	-0.10194
y	-9.27114	9.74206	0.47092
z	1.33200	-1.70767	-0.37567
μ [Debye]			1.55295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84667293	Eh
Final Single Point Energy	-1117.87195348
Nuclear Repulsion	2250.93286489	Eh
Dispersion correction	-0.025280547	Eh

Report data

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