Bioresmethrin_CONF307_gas

Title:	Bioresmethrin_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454374
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_CONF307_gas
O	-1.223443	1.413348	1.239478
O	-0.931409	-0.798719	1.421335
O	2.424956	2.181786	-1.229869
C	-3.567554	-0.850418	-0.274968
C	-3.855818	-1.168967	1.161069
C	-3.069781	0.078823	0.817120
C	-2.606142	-1.739155	-1.026137
C	-4.669968	-0.307646	-1.154422
C	-5.199126	-1.048914	1.755624
C	-1.639714	0.147740	1.187561
C	-5.795728	-1.925244	2.567160
C	-7.173007	-1.662966	3.100355
C	-5.191199	-3.218125	3.024626
C	0.146219	1.652892	1.579647
C	1.049900	1.566948	0.401518
C	1.474534	0.403020	-0.317660
C	1.663336	2.608185	-0.208669
C	2.303982	0.838520	-1.293974
C	3.082554	0.130460	-2.342417
C	4.574047	0.209245	-2.118067
C	5.159498	-0.479597	-1.060083
C	5.383961	0.971743	-2.948688
C	6.526056	-0.416129	-0.844735
C	6.753915	1.040004	-2.735176
C	7.328945	0.345344	-1.683335
H	-3.234124	-1.961411	1.562252
H	-3.598257	1.023085	0.888566
H	-1.854167	-2.189259	-0.383114
H	-3.159275	-2.547481	-1.508406
H	-2.088837	-1.180261	-1.809034
H	-5.322010	0.395199	-0.637851
H	-4.247980	0.212449	-2.015846
H	-5.294127	-1.121021	-1.528638
H	-5.752259	-0.147831	1.506935
H	-7.569163	-0.705057	2.765287
H	-7.178292	-1.663840	4.193324
H	-7.871478	-2.442862	2.786383
H	-4.205419	-3.413335	2.610143
H	-5.833830	-4.059129	2.753368
H	-5.102043	-3.235519	4.113523
H	0.463937	0.966390	2.366125
H	0.160042	2.663179	1.988290
H	1.192986	-0.617924	-0.121561
H	1.651028	3.670457	-0.023092
H	2.836189	0.531652	-3.329634
H	2.760137	-0.912897	-2.346020
H	4.536707	-1.068405	-0.396576
H	4.941117	1.518282	-3.772689
H	6.966655	-0.961555	-0.020370
H	7.371400	1.638183	-3.392478
H	8.396847	0.395081	-1.516401

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	1.431457
O1	C10	1.333319
O2	C10	1.205044
O3	C17	1.343403
O3	C18	1.350225
C4	C6	1.517868
C4	C8	1.511078
C4	C5	1.498924
C4	C7	1.509444
C5	C9	1.473901
C5	C6	1.514310
C5	H26	1.084167
C6	H27	1.084446
C6	C10	1.478874
C7	H30	1.092197
C7	H29	1.091756
C7	H28	1.086986
C8	H32	1.091157
C8	H31	1.089034
C8	H33	1.091417
C9	H34	1.086164
C9	C11	1.335095
C11	C12	1.499995
C11	C13	1.498757
C12	H36	1.092982
C12	H37	1.093013
C12	H35	1.089403
C13	H39	1.092631
C13	H40	1.092679
C13	H38	1.087044
C14	H41	1.091227
C14	H42	1.089890
C14	C15	1.487284
C15	C17	1.353812
C15	C16	1.432571
C16	H43	1.077057
C16	C18	1.353083
C17	H44	1.078430
C18	C19	1.485515
C19	H45	1.093731
C19	C20	1.510328
C19	H46	1.092044
C20	C21	1.391613
C20	C22	1.388271
C21	C23	1.384877
C21	H47	1.083884
C22	C24	1.388172
C22	H48	1.083417
C23	H49	1.082217
C23	C25	1.388424
C24	H50	1.082198
C24	C25	1.385490
C25	H51	1.082015

Total SCF energy

	Value	Units
Total Energy	-1079.73384745	Eh
Nuclear Repulsion	2035.54302332	Eh
Electronic Energy	-3115.27687077	Eh
One Electron Energy	-5509.40930280	Eh
Two Electron Energy	2394.13243203	Eh
Potential Energy	-2154.64544262	Eh
Kinetic Energy	1074.91159516	Eh
Virial Ratio	2.00448619
Dispersion correction	-0.021835207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.48814	29.06296	-0.42518
y	-13.90571	14.08495	0.17923
z	4.55683	-4.66696	-0.11012
μ [Debye]			1.20576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73384745	Eh
Final Single Point Energy	-1079.75568266
Nuclear Repulsion	2035.54302332	Eh
Dispersion correction	-0.021835207	Eh

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