Phenothrin_RR_CONF287_gas

Title:	Phenothrin_RR_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461571
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_CONF287_gas
O	0.220152	-2.600769	0.596023
O	-0.904517	-0.972938	1.642653
O	1.882910	2.656068	-0.435812
C	-3.461152	-2.454321	0.592765
C	-3.064237	-1.388250	-0.368618
C	-2.030808	-2.405522	0.092735
C	-4.272679	-3.625581	0.089351
C	-3.794403	-2.069832	2.013711
C	-3.498967	-1.360121	-1.787346
C	-0.888484	-1.904958	0.880557
C	-2.763446	-0.891622	-2.797551
C	-3.289305	-0.875136	-4.201020
C	-1.374336	-0.352888	-2.631929
C	1.466798	-2.033666	1.002440
C	1.889591	-0.981882	0.015138
C	1.728576	0.366482	0.305917
C	2.376962	-1.366366	-1.230547
C	2.066193	1.322908	-0.645413
C	2.700878	-0.406773	-2.174488
C	2.551161	0.941062	-1.887321
C	2.112159	3.191841	0.798802
C	1.183023	4.098895	1.285820
C	3.258554	2.896589	1.526289
C	1.407492	4.720210	2.504470
C	3.466020	3.518721	2.747283
C	2.545916	4.431888	3.241819
H	-2.926286	-0.411679	0.089458
H	-1.771000	-3.167381	-0.632670
H	-4.128431	-4.495067	0.732631
H	-4.003514	-3.917424	-0.925879
H	-5.338079	-3.386214	0.094251
H	-4.859649	-1.843508	2.091016
H	-3.241011	-1.199285	2.355419
H	-3.582451	-2.892627	2.699158
H	-4.500344	-1.722826	-2.002097
H	-4.296741	-1.284289	-4.267634
H	-2.645427	-1.455035	-4.867278
H	-3.312115	0.142133	-4.599618
H	-0.651715	-0.966399	-3.176593
H	-1.045620	-0.301580	-1.596458
H	-1.299508	0.654063	-3.049797
H	2.168579	-2.867586	1.003103
H	1.408768	-1.634256	2.015706
H	1.320956	0.664571	1.263611
H	2.498300	-2.417275	-1.462032
H	3.082431	-0.705549	-3.141915
H	2.805851	1.698101	-2.617251
H	0.294934	4.314368	0.706625
H	3.986093	2.193444	1.141256
H	0.681648	5.428768	2.881007
H	4.360576	3.291798	3.312179
H	2.716078	4.915699	4.194008

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	1.428603
O1	C10	1.339472
O2	C10	1.204038
O3	C21	1.365240
O3	C18	1.361925
C4	C5	1.489398
C4	C8	1.509296
C4	C7	1.511242
C4	C6	1.516013
C5	H27	1.087453
C5	C9	1.484106
C5	C6	1.521731
C6	H28	1.083578
C6	C10	1.475172
C7	H31	1.091970
C7	H30	1.090098
C7	H29	1.091157
C8	H34	1.091674
C8	H32	1.091764
C8	H33	1.086673
C9	C11	1.334540
C9	H35	1.086475
C11	C13	1.499097
C11	C12	1.498841
C12	H38	1.092811
C12	H36	1.089390
C12	H37	1.093051
C13	H40	1.087606
C13	H41	1.092778
C13	H39	1.093268
C14	C15	1.503253
C14	H42	1.089917
C14	H43	1.090690
C15	C16	1.388727
C15	C17	1.391794
C16	H44	1.082677
C16	C18	1.390599
C17	H45	1.082921
C17	C19	1.384473
C18	C20	1.386844
C19	C20	1.386196
C19	H46	1.082019
C20	H47	1.082023
C21	C23	1.389472
C21	C22	1.386805
C22	C24	1.386191
C22	H48	1.081942
C23	H49	1.082579
C23	C25	1.385971
C24	H50	1.081982
C24	C26	1.386659
C25	H51	1.082050
C25	C26	1.387455
C26	H52	1.081523

Total SCF energy

	Value	Units
Total Energy	-1117.84600179	Eh
Nuclear Repulsion	2278.56944101	Eh
Electronic Energy	-3396.41544280	Eh
One Electron Energy	-6046.11416452	Eh
Two Electron Energy	2649.69872172	Eh
Potential Energy	-2230.70374451	Eh
Kinetic Energy	1112.85774273	Eh
Virial Ratio	2.00448239
Dispersion correction	-0.026044906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.91817	21.12238	0.20421
y	-11.67728	11.27206	-0.40522
z	-8.19401	7.86237	-0.33164
μ [Debye]			1.42858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84600179	Eh
Final Single Point Energy	-1117.87204669
Nuclear Repulsion	2278.56944101	Eh
Dispersion correction	-0.026044906	Eh

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