Bioresmethrin_CONF383_gas

Title:	Bioresmethrin_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454390
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_CONF383_gas
O	-1.002850	1.613925	1.321762
O	-2.304273	1.877866	-0.479159
O	1.754089	2.010621	-2.117353
C	-4.200788	-0.045659	1.132083
C	-3.477535	-0.807797	0.062275
C	-2.691511	0.056525	1.025520
C	-5.080544	1.108998	0.718276
C	-4.731167	-0.786310	2.336764
C	-3.308622	-2.273375	0.096622
C	-2.010302	1.267775	0.516260
C	-3.602815	-3.133102	-0.881334
C	-3.360480	-4.603500	-0.712067
C	-4.187368	-2.747803	-2.206218
C	-0.182157	2.709284	0.905089
C	0.788571	2.300457	-0.143608
C	1.979139	1.523781	0.029012
C	0.709302	2.555307	-1.469463
C	2.522985	1.380036	-1.201867
C	3.743133	0.690167	-1.705247
C	4.486862	0.006532	-0.591530
C	5.551419	0.634804	0.043676
C	4.098868	-1.256251	-0.155940
C	6.219146	0.014449	1.089531
C	4.762517	-1.879508	0.889445
C	5.825735	-1.244851	1.515468
H	-3.571486	-0.367702	-0.924428
H	-2.142753	-0.465271	1.802108
H	-4.728974	1.606681	-0.181647
H	-6.092852	0.747172	0.528723
H	-5.141844	1.855612	1.512867
H	-4.870603	-0.101352	3.174863
H	-5.698666	-1.238021	2.110650
H	-4.070102	-1.583651	2.673684
H	-2.894404	-2.684829	1.012709
H	-2.670560	-4.977817	-1.472746
H	-4.287220	-5.171623	-0.827063
H	-2.941118	-4.841955	0.264735
H	-3.542849	-3.076949	-3.024438
H	-4.346757	-1.678618	-2.319233
H	-5.151594	-3.239440	-2.355091
H	0.336946	3.022645	1.810582
H	-0.797957	3.542529	0.563227
H	2.372444	1.125734	0.950394
H	-0.021140	3.077346	-2.065412
H	4.397982	1.410882	-2.204635
H	3.461741	-0.040546	-2.470373
H	5.861388	1.620330	-0.282878
H	3.266424	-1.754500	-0.638655
H	7.048708	0.515712	1.570691
H	4.450620	-2.863347	1.214757
H	6.346757	-1.731237	2.329517

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	1.335520
O1	C14	1.430722
O2	C10	1.203947
O3	C18	1.351648
O3	C17	1.344628
C4	C6	1.516481
C4	C8	1.510338
C4	C7	1.509450
C4	C5	1.499479
C5	C6	1.514175
C5	H26	1.084478
C5	C9	1.475680
C6	C10	1.480040
C6	H27	1.084664
C7	H28	1.086808
C7	H29	1.091612
C7	H30	1.092046
C8	H32	1.091432
C8	H31	1.091339
C8	H33	1.089162
C9	H34	1.086318
C9	C11	1.334945
C11	C13	1.498491
C11	C12	1.499816
C12	H36	1.093085
C12	H37	1.089434
C12	H35	1.093040
C13	H39	1.086892
C13	H40	1.092521
C13	H38	1.092349
C14	C15	1.486344
C14	H41	1.089762
C14	H42	1.091044
C15	C16	1.431948
C15	C17	1.352451
C16	H43	1.077996
C16	C18	1.353327
C17	H44	1.077602
C18	C19	1.489319
C19	H46	1.094779
C19	C20	1.503614
C19	H45	1.094370
C20	C22	1.391006
C20	C21	1.389782
C21	C23	1.387268
C21	H47	1.083503
C22	C24	1.386257
C22	H48	1.083618
C23	H49	1.082106
C23	C25	1.386373
C24	C25	1.387489
C24	H50	1.082149
C25	H51	1.081994

Total SCF energy

	Value	Units
Total Energy	-1079.73390144	Eh
Nuclear Repulsion	2068.63509235	Eh
Electronic Energy	-3148.36899379	Eh
One Electron Energy	-5575.66139973	Eh
Two Electron Energy	2427.29240594	Eh
Potential Energy	-2154.64649090	Eh
Kinetic Energy	1074.91258946	Eh
Virial Ratio	2.00448531
Dispersion correction	-0.021849275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.57675	23.76935	0.19260
y	-17.31090	16.84406	-0.46684
z	2.71495	-2.26593	0.44902
μ [Debye]			1.71765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73390144	Eh
Final Single Point Energy	-1079.75575071
Nuclear Repulsion	2068.63509235	Eh
Dispersion correction	-0.021849275	Eh

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