Bioresmethrin_CONF106_gas

Title:	Bioresmethrin_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454307
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_CONF106_gas
O	-1.719353	1.994092	0.425629
O	-2.485538	0.939504	-1.392909
O	1.808008	0.146819	-1.463984
C	-4.881660	0.219701	0.516517
C	-3.943790	-0.933659	0.403062
C	-3.397980	0.433318	0.761457
C	-5.540374	0.755674	-0.730411
C	-5.753527	0.327850	1.745309
C	-3.929372	-2.041087	1.392633
C	-2.516266	1.123805	-0.203313
C	-2.841528	-2.617872	1.905918
C	-2.950448	-3.752219	2.879889
C	-1.441178	-2.206244	1.567150
C	-0.675140	2.590652	-0.347921
C	0.448937	1.637835	-0.544269
C	1.393082	1.195109	0.436564
C	0.755165	0.955729	-1.671855
C	2.190795	0.291063	-0.177978
C	3.348336	-0.517474	0.286015
C	4.613537	-0.216400	-0.479070
C	5.344826	0.934204	-0.203344
C	5.054798	-1.064898	-1.485807
C	6.496673	1.227528	-0.915106
C	6.206630	-0.773956	-2.202723
C	6.931433	0.372576	-1.918284
H	-3.723193	-1.228104	-0.620680
H	-3.123779	0.581510	1.799678
H	-5.774379	1.816677	-0.623090
H	-4.923460	0.636946	-1.617393
H	-6.480510	0.228354	-0.903820
H	-5.258814	-0.046003	2.641878
H	-6.031409	1.367319	1.927551
H	-6.676380	-0.241334	1.614602
H	-4.900813	-2.427480	1.689742
H	-2.461402	-4.649285	2.492121
H	-3.986360	-4.005118	3.102630
H	-2.452705	-3.510120	3.822420
H	-0.865485	-3.065838	1.215996
H	-0.922057	-1.829394	2.452176
H	-1.388976	-1.439929	0.797883
H	-0.357137	3.453918	0.236275
H	-1.055781	2.951092	-1.304699
H	1.461562	1.511510	1.465272
H	0.308745	0.939497	-2.652394
H	3.114814	-1.583575	0.207172
H	3.491535	-0.313206	1.348920
H	5.006127	1.608664	0.574586
H	4.491989	-1.962059	-1.713903
H	7.057645	2.124186	-0.686080
H	6.536906	-1.444858	-2.984949
H	7.830921	0.600093	-2.474937

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	1.337175
O1	C14	1.429911
O2	C10	1.204180
O3	C18	1.349498
O3	C17	1.343884
C4	C6	1.518859
C4	C8	1.510556
C4	C7	1.508642
C4	C5	1.490876
C5	H26	1.087846
C5	C9	1.485212
C5	C6	1.514920
C6	H27	1.083997
C6	C10	1.478165
C7	H29	1.086930
C7	H28	1.091789
C7	H30	1.091784
C8	H31	1.090111
C8	H32	1.091296
C8	H33	1.092114
C9	H34	1.086863
C9	C11	1.333997
C11	C12	1.499075
C11	C13	1.498393
C12	H36	1.089351
C12	H37	1.093035
C12	H35	1.092821
C13	H40	1.087077
C13	H39	1.093057
C13	H38	1.092535
C14	H42	1.090976
C14	H41	1.089789
C14	C15	1.486594
C15	C17	1.352958
C15	C16	1.431590
C16	H43	1.078443
C16	C18	1.353258
C17	H44	1.077502
C18	C19	1.486245
C19	H45	1.094221
C19	H46	1.091787
C19	C20	1.508885
C20	C22	1.388589
C20	C21	1.390934
C21	H47	1.083877
C21	C23	1.385423
C22	C24	1.387564
C22	H48	1.083365
C23	C25	1.387921
C23	H49	1.082191
C24	C25	1.385922
C24	H50	1.082160
C25	H51	1.081991

Total SCF energy

	Value	Units
Total Energy	-1079.73174943	Eh
Nuclear Repulsion	2089.98995958	Eh
Electronic Energy	-3169.72170900	Eh
One Electron Energy	-5618.37989097	Eh
Two Electron Energy	2448.65818197	Eh
Potential Energy	-2154.65122383	Eh
Kinetic Energy	1074.91947441	Eh
Virial Ratio	2.00447687
Dispersion correction	-0.023424929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.77190	19.95870	0.18680
y	-10.31782	10.28977	-0.02805
z	12.11053	-11.33737	0.77315
μ [Debye]			2.02300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73174943	Eh
Final Single Point Energy	-1079.75517435
Nuclear Repulsion	2089.98995958	Eh
Dispersion correction	-0.023424929	Eh

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