Bioresmethrin_CONF147_gas

Title:	Bioresmethrin_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454324
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_CONF147_gas
O	-1.640641	1.857998	-0.528312
O	-1.466936	1.326110	1.637499
O	2.614977	2.187478	0.464604
C	-1.971326	-1.547534	0.445694
C	-3.180511	-1.046099	1.180667
C	-2.542191	-0.178202	0.122231
C	-0.671575	-1.680902	1.201109
C	-2.143269	-2.604159	-0.619333
C	-4.529739	-1.603531	0.957289
C	-1.834538	1.057420	0.522676
C	-5.337674	-2.125554	1.882851
C	-6.689357	-2.659588	1.512584
C	-4.999273	-2.241348	3.338238
C	-0.861622	3.037462	-0.301986
C	0.593732	2.729764	-0.267510
C	1.475869	2.586253	-1.385121
C	1.350674	2.469061	0.824511
C	2.687418	2.255840	-0.881433
C	3.988868	1.914660	-1.514370
C	4.271059	0.431589	-1.460503
C	4.943081	-0.128288	-0.380346
C	3.821886	-0.406258	-2.475108
C	5.164819	-1.496060	-0.317453
C	4.043130	-1.773271	-2.417151
C	4.715797	-2.323177	-1.335786
H	-2.970422	-0.712286	2.190951
H	-3.053513	-0.111909	-0.832281
H	-0.604512	-2.680124	1.635649
H	0.183821	-1.553844	0.534635
H	-0.573870	-0.961304	2.010080
H	-3.053687	-2.474948	-1.202430
H	-1.301442	-2.586082	-1.313102
H	-2.182919	-3.596777	-0.167763
H	-4.891987	-1.583813	-0.066638
H	-7.480921	-2.143908	2.061806
H	-6.775811	-3.719285	1.765538
H	-6.897111	-2.552007	0.448729
H	-5.023766	-3.287298	3.654230
H	-5.736314	-1.715644	3.950270
H	-4.017303	-1.848156	3.590216
H	-1.181368	3.536377	0.613724
H	-1.097003	3.690201	-1.141788
H	1.230262	2.710272	-2.427862
H	1.121707	2.440391	1.876714
H	4.798854	2.468927	-1.032256
H	3.958171	2.251242	-2.551961
H	5.295665	0.509386	0.421214
H	3.291091	0.015592	-3.320635
H	5.689686	-1.916529	0.530390
H	3.691024	-2.410012	-3.218236
H	4.891741	-3.389707	-1.288489

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	1.431513
O1	C10	1.335327
O2	C10	1.204224
O3	C18	1.349717
O3	C17	1.344353
C4	C6	1.518415
C4	C5	1.501250
C4	C8	1.510067
C4	C7	1.509235
C5	H26	1.084547
C5	C9	1.476836
C5	C6	1.510293
C6	C10	1.479152
C6	H27	1.084868
C7	H30	1.087107
C7	H28	1.091681
C7	H29	1.091803
C8	H33	1.091228
C8	H32	1.091016
C8	H31	1.088834
C9	H34	1.086296
C9	C11	1.334890
C11	C13	1.498691
C11	C12	1.499779
C12	H36	1.092894
C12	H37	1.089276
C12	H35	1.092769
C13	H39	1.092784
C13	H38	1.092915
C13	H40	1.087363
C14	C15	1.487925
C14	H42	1.089376
C14	H41	1.090724
C15	C17	1.354045
C15	C16	1.431019
C16	C18	1.353043
C16	H43	1.078430
C17	H44	1.077209
C18	C19	1.486871
C19	H45	1.093491
C19	C20	1.510640
C19	H46	1.091249
C20	C22	1.390384
C20	C21	1.389897
C21	C23	1.387056
C21	H47	1.083255
C22	H48	1.083797
C22	C24	1.386013
C23	H49	1.082182
C23	C25	1.386631
C24	C25	1.387165
C24	H50	1.082199
C25	H51	1.081979

Total SCF energy

	Value	Units
Total Energy	-1079.73295379	Eh
Nuclear Repulsion	2096.03342720	Eh
Electronic Energy	-3175.76638099	Eh
One Electron Energy	-5630.54005457	Eh
Two Electron Energy	2454.77367358	Eh
Potential Energy	-2154.64657601	Eh
Kinetic Energy	1074.91362222	Eh
Virial Ratio	2.00448346
Dispersion correction	-0.022547519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.06453	21.00493	-0.05960
y	-20.21261	19.94411	-0.26850
z	5.20792	-5.78569	-0.57777
μ [Debye]			1.62648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73295379	Eh
Final Single Point Energy	-1079.75550131
Nuclear Repulsion	2096.0334272	Eh
Dispersion correction	-0.022547519	Eh

Report data

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