Bioresmethrin_CONF12_gas

Title:	Bioresmethrin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454314
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF12_gas
O	-1.925144	2.264597	0.845466
O	-2.079094	1.743772	-1.325532
O	2.365184	2.087274	0.881575
C	-3.856229	-0.643961	-0.346904
C	-2.433293	-1.080671	-0.436942
C	-2.783401	0.176442	0.340511
C	-4.550751	-0.125554	-1.582391
C	-4.779978	-1.389706	0.587235
C	-1.908150	-2.275052	0.271422
C	-2.255364	1.456709	-0.168658
C	-0.773833	-2.315637	0.973433
C	-0.322571	-3.577566	1.643954
C	0.127721	-1.133059	1.169688
C	-1.047923	3.356154	0.550939
C	0.344577	2.855887	0.380265
C	0.962768	2.351786	-0.808666
C	1.252332	2.663340	1.366488
C	2.183430	1.896632	-0.443396
C	3.262969	1.194296	-1.186512
C	3.287397	-0.285313	-0.880795
C	4.063048	-0.784761	0.159040
C	2.497867	-1.167193	-1.610699
C	4.056165	-2.139341	0.459320
C	2.489119	-2.521489	-1.315527
C	3.270178	-3.011910	-0.278815
H	-1.966694	-0.871211	-1.397292
H	-2.752390	0.082701	1.419628
H	-5.323371	0.599055	-1.317984
H	-3.868965	0.354313	-2.279402
H	-5.039561	-0.951616	-2.102701
H	-5.607205	-0.750712	0.900975
H	-5.208072	-2.262538	0.089834
H	-4.269058	-1.738738	1.484587
H	-2.492848	-3.186605	0.178918
H	-0.192824	-3.425072	2.718481
H	0.649402	-3.893017	1.256728
H	-1.027697	-4.396088	1.503260
H	1.175218	-1.432864	1.112105
H	-0.019294	-0.694059	2.160465
H	-0.024120	-0.346385	0.434522
H	-1.122021	4.015408	1.415042
H	-1.387585	3.906386	-0.327224
H	0.534098	2.322899	-1.796440
H	1.237177	2.880810	2.422561
H	4.233425	1.641145	-0.954259
H	3.095429	1.351785	-2.253102
H	4.679280	-0.108795	0.739457
H	1.877442	-0.790146	-2.415204
H	4.667789	-2.513652	1.269875
H	1.868406	-3.193900	-1.892803
H	3.268739	-4.069657	-0.049809

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	1.337974
O1	C14	1.430999
O2	C10	1.204921
O3	C18	1.350899
O3	C17	1.343664
C4	C7	1.509150
C4	C6	1.515441
C4	C8	1.510650
C4	C5	1.491164
C5	H26	1.088053
C5	C9	1.484621
C5	C6	1.518994
C6	C10	1.475520
C6	H27	1.083625
C7	H29	1.086705
C7	H28	1.091747
C7	H30	1.091804
C8	H31	1.091353
C8	H33	1.090001
C8	H32	1.092020
C9	H34	1.086903
C9	C11	1.334594
C11	C12	1.498566
C11	C13	1.499935
C12	H35	1.093022
C12	H37	1.089484
C12	H36	1.092788
C13	H40	1.087373
C13	H39	1.093606
C13	H38	1.091077
C14	H41	1.089394
C14	H42	1.090548
C14	C15	1.489447
C15	C17	1.354153
C15	C16	1.431724
C16	C18	1.352998
C16	H43	1.077168
C17	H44	1.078338
C18	C19	1.486910
C19	H45	1.093344
C19	C20	1.511060
C19	H46	1.091094
C20	C21	1.390086
C20	C22	1.390622
C21	C23	1.387481
C21	H47	1.083308
C22	C24	1.386117
C22	H48	1.083660
C23	H49	1.082216
C23	C25	1.387082
C24	H50	1.081974
C24	C25	1.387565
C25	H51	1.082254

Total SCF energy

	Value	Units
Total Energy	-1079.73022159	Eh
Nuclear Repulsion	2247.35357962	Eh
Electronic Energy	-3327.08380121	Eh
One Electron Energy	-5933.22116621	Eh
Two Electron Energy	2606.13736500	Eh
Potential Energy	-2154.64796431	Eh
Kinetic Energy	1074.91774272	Eh
Virial Ratio	2.00447707
Dispersion correction	-0.029473971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.07057	12.35951	0.28894
y	-16.43336	16.20900	-0.22436
z	2.55343	-2.05791	0.49552
μ [Debye]			1.56556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73022159	Eh
Final Single Point Energy	-1079.75969556
Nuclear Repulsion	2247.35357962	Eh
Dispersion correction	-0.029473971	Eh

Report data

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