Bioresmethrin_CONF294_gas

Title:	Bioresmethrin_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454370
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_CONF294_gas
O	-1.740136	2.244841	0.228705
O	-0.912343	1.124368	1.980288
O	2.710809	2.384756	-0.041954
C	-2.122273	-1.277050	0.308459
C	-2.926350	-1.005940	1.545216
C	-2.607665	0.130891	0.614420
C	-0.662891	-1.633628	0.447163
C	-2.797363	-1.962838	-0.853497
C	-4.330195	-1.469151	1.693475
C	-1.661646	1.186047	1.042010
C	-4.688353	-2.675535	2.134698
C	-6.128749	-3.060991	2.282926
C	-3.698914	-3.731674	2.522806
C	-0.797492	3.297410	0.439956
C	0.558927	2.917044	-0.031719
C	0.953038	2.584655	-1.366841
C	1.672418	2.765701	0.720006
C	2.267877	2.266880	-1.311561
C	3.231239	1.772075	-2.326276
C	3.712077	0.364438	-2.050714
C	2.821110	-0.623697	-1.644121
C	5.050060	0.029037	-2.214817
C	3.258172	-1.916320	-1.406186
C	5.491631	-1.265855	-1.981261
C	4.596691	-2.242369	-1.573895
H	-2.342819	-0.990811	2.462228
H	-3.409290	0.481109	-0.027815
H	-0.192174	-1.174675	1.313141
H	-0.556915	-2.716407	0.542403
H	-0.101788	-1.327511	-0.438432
H	-2.779200	-3.046544	-0.720982
H	-3.840385	-1.669082	-0.963117
H	-2.282050	-1.732053	-1.787573
H	-5.112598	-0.760984	1.435535
H	-6.360407	-3.325456	3.317746
H	-6.365019	-3.939544	1.677460
H	-6.800839	-2.257057	1.985199
H	-3.871296	-4.650101	1.956131
H	-3.806135	-3.995315	3.578163
H	-2.667232	-3.427058	2.357599
H	-0.773318	3.592979	1.490769
H	-1.191583	4.134509	-0.136461
H	0.330599	2.572395	-2.247435
H	1.854154	2.875330	1.776604
H	4.092317	2.443247	-2.394508
H	2.737851	1.812464	-3.300945
H	1.776228	-0.375649	-1.499257
H	5.758424	0.789275	-2.522665
H	2.551665	-2.669907	-1.082533
H	6.538503	-1.508070	-2.109920
H	4.940110	-3.250419	-1.382328

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	1.337412
O1	C14	1.428673
O2	C10	1.202341
O3	C18	1.349809
O3	C17	1.343115
C4	C6	1.520367
C4	C5	1.499869
C4	C8	1.508706
C4	C7	1.508702
C5	H26	1.087036
C5	C9	1.485707
C5	C6	1.503438
C6	C10	1.480250
C6	H27	1.085229
C7	H28	1.087258
C7	H29	1.092114
C7	H30	1.092164
C8	H32	1.089130
C8	H33	1.091470
C8	H31	1.091929
C9	H34	1.086365
C9	C11	1.333536
C11	C12	1.498429
C11	C13	1.498348
C12	H35	1.092913
C12	H36	1.092826
C12	H37	1.089338
C13	H39	1.093061
C13	H40	1.088325
C13	H38	1.092861
C14	H41	1.091858
C14	H42	1.090091
C14	C15	1.485607
C15	C16	1.431208
C15	C17	1.351983
C16	C18	1.353824
C16	H43	1.078437
C17	H44	1.077704
C18	C19	1.484097
C19	C20	1.512806
C19	H46	1.093180
C19	H45	1.093884
C20	C22	1.389108
C20	C21	1.391241
C21	H47	1.083647
C21	C23	1.385103
C22	H48	1.083749
C22	C24	1.387904
C23	C25	1.387828
C23	H49	1.082496
C24	C25	1.385801
C24	H50	1.082202
C25	H51	1.082035

Total SCF energy

	Value	Units
Total Energy	-1079.73103572	Eh
Nuclear Repulsion	2122.47533289	Eh
Electronic Energy	-3202.20636861	Eh
One Electron Energy	-5683.28872444	Eh
Two Electron Energy	2481.08235583	Eh
Potential Energy	-2154.65404081	Eh
Kinetic Energy	1074.92300509	Eh
Virial Ratio	2.00447291
Dispersion correction	-0.024645212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.02866	19.66594	-0.36272
y	-22.61717	22.42402	-0.19315
z	2.97653	-3.56778	-0.59126
μ [Debye]			1.83019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73103572	Eh
Final Single Point Energy	-1079.75568093
Nuclear Repulsion	2122.47533289	Eh
Dispersion correction	-0.024645212	Eh

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