Phenothrin_RR_CONF124_gas

Title:	Phenothrin_RR_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410855
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_RR_CONF124_gas
O	0.441210	-2.843318	0.198104
O	-0.277872	-1.209226	1.548647
O	2.955972	2.196142	0.128733
C	-3.132860	-2.146002	0.641011
C	-2.681565	-0.986713	-0.176756
C	-1.773961	-2.200054	-0.030774
C	-4.164549	-3.086710	0.063634
C	-3.250859	-1.984617	2.136606
C	-3.266578	-0.642519	-1.496565
C	-0.493988	-2.015092	0.679959
C	-2.612601	-0.020959	-2.479765
C	-3.289726	0.323789	-3.771292
C	-1.173612	0.386775	-2.384008
C	1.798305	-2.562178	0.549200
C	2.289883	-1.385552	-0.245833
C	2.435909	-0.142520	0.352460
C	2.523538	-1.525174	-1.611334
C	2.788896	0.959173	-0.417986
C	2.897897	-0.427388	-2.366747
C	3.021193	0.822322	-1.777314
C	2.019300	2.706672	0.979703
C	0.676723	2.351344	0.935626
C	2.463422	3.657829	1.889242
C	-0.212390	2.947333	1.816903
C	1.560503	4.251923	2.755433
C	0.219294	3.897778	2.728831
H	-2.341248	-0.138396	0.412692
H	-1.713765	-2.850672	-0.895275
H	-5.173476	-2.712728	0.249743
H	-4.086515	-4.070029	0.529813
H	-4.054065	-3.222017	-1.012315
H	-2.529756	-1.280672	2.544017
H	-3.111230	-2.940862	2.644370
H	-4.250708	-1.623498	2.386243
H	-4.312238	-0.893056	-1.650916
H	-4.329142	-0.001647	-3.789934
H	-2.776897	-0.137859	-4.618765
H	-3.272500	1.402072	-3.948325
H	-0.703190	0.090973	-1.448525
H	-1.071755	1.470645	-2.481734
H	-0.588029	-0.052775	-3.194979
H	2.346333	-3.467798	0.290191
H	1.902477	-2.394229	1.622162
H	2.243588	-0.028639	1.411707
H	2.407933	-2.492974	-2.083302
H	3.085506	-0.537846	-3.426570
H	3.299127	1.689353	-2.361802
H	0.318431	1.611356	0.232992
H	3.511348	3.926737	1.909513
H	-1.254712	2.658914	1.784001
H	1.912820	4.992236	3.461552
H	-0.481364	4.356445	3.413159

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	1.429691
O1	C10	1.338932
O2	C10	1.204469
O3	C18	1.362684
O3	C21	1.364604
C4	C8	1.508898
C4	C5	1.488745
C4	C7	1.510853
C4	C6	1.516846
C5	C6	1.522252
C5	H27	1.087615
C5	C9	1.484118
C6	H28	1.083646
C6	C10	1.475698
C7	H30	1.091022
C7	H29	1.091986
C7	H31	1.090037
C8	H33	1.091662
C8	H34	1.091981
C8	H32	1.086974
C9	H35	1.086277
C9	C11	1.334431
C11	C13	1.498701
C11	C12	1.498463
C12	H37	1.092851
C12	H38	1.092855
C12	H36	1.089331
C13	H39	1.088083
C13	H40	1.093023
C13	H41	1.092605
C14	H42	1.089756
C14	H43	1.091012
C14	C15	1.502723
C15	C17	1.392366
C15	C16	1.387230
C16	H44	1.082571
C16	C18	1.389933
C17	C19	1.384170
C17	H45	1.082938
C18	C20	1.385808
C19	C20	1.387230
C19	H46	1.081953
C20	H47	1.081950
C21	C22	1.389501
C21	C23	1.388958
C22	C24	1.386497
C22	H48	1.081504
C23	H49	1.082068
C23	C25	1.385098
C24	C26	1.386113
C24	H50	1.081990
C25	H51	1.082033
C25	C26	1.387432
C26	H52	1.081481

Total SCF energy

	Value	Units
Total Energy	-1117.84584980	Eh
Nuclear Repulsion	2338.39489148	Eh
Electronic Energy	-3456.24074128	Eh
One Electron Energy	-6165.61867213	Eh
Two Electron Energy	2709.37793085	Eh
Potential Energy	-2230.70530319	Eh
Kinetic Energy	1112.85945339	Eh
Virial Ratio	2.00448071
Dispersion correction	-0.027983535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.01377	23.64861	-0.36516
y	-6.38814	5.90419	-0.48396
z	-7.99532	7.40217	-0.59315
μ [Debye]			2.15586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8458498	Eh
Final Single Point Energy	-1117.87383333
Nuclear Repulsion	2338.39489148	Eh
Dispersion correction	-0.027983535	Eh

Report data

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