Cyphenothrin_RR_CONF512_gas

Title:	Cyphenothrin_RR_CONF512_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458497
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF512_gas
O	-0.120597	0.880926	0.817921
O	-1.099688	2.883368	0.573979
O	-2.182952	-3.677487	-1.504648
N	-0.744431	-1.234214	3.288701
C	1.379300	3.422659	-1.266721
C	1.612724	4.049789	0.065087
C	1.205308	2.592388	-0.001974
C	0.181367	3.846698	-2.081028
C	2.572527	3.043383	-2.111890
C	2.976468	4.428682	0.516184
C	-0.126003	2.184732	0.475944
C	3.509138	4.181939	1.713767
C	2.793897	3.461815	2.815497
C	4.900993	4.626781	2.048029
C	-1.346870	0.318115	1.275911
C	-2.044026	-0.410770	0.153089
C	-1.000704	-0.557276	2.397192
C	-1.752519	-1.741608	-0.121196
C	-2.946409	0.291084	-0.634643
C	-2.374435	-2.370926	-1.191724
C	-3.560355	-0.350274	-1.700076
C	-3.278296	-1.673457	-1.985412
C	-1.072869	-4.338018	-1.049443
C	-1.257070	-5.449302	-0.243627
C	0.200981	-3.939181	-1.431015
C	-0.152319	-6.174158	0.179320
C	1.297015	-4.666296	-0.994645
C	1.125384	-5.784464	-0.190687
H	0.813127	4.710708	0.392997
H	1.987684	1.864741	0.179808
H	-0.178631	3.026885	-2.705386
H	-0.647732	4.192731	-1.469305
H	0.466867	4.664461	-2.745426
H	2.901392	3.892256	-2.714793
H	3.421010	2.715642	-1.511716
H	2.313906	2.233926	-2.796126
H	3.573534	4.981250	-0.204374
H	3.303280	2.528141	3.066837
H	2.792345	4.066242	3.725474
H	1.760027	3.226784	2.576404
H	5.525743	3.776371	2.331893
H	5.382723	5.133454	1.212754
H	4.900188	5.309599	2.900908
H	-2.002501	1.104362	1.661645
H	-1.060752	-2.289067	0.507518
H	-3.164957	1.328536	-0.420190
H	-4.267578	0.187858	-2.316746
H	-3.758700	-2.178664	-2.812871
H	-2.258463	-5.742808	0.042236
H	0.333281	-3.071933	-2.065349
H	-0.294270	-7.043094	0.807835
H	2.291312	-4.358620	-1.289865
H	1.984611	-6.349215	0.144491

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	C11	1.347920
O1	C15	1.424871
O2	C11	1.202400
O3	C23	1.369597
O3	C20	1.357088
N4	C17	1.148351
C5	C9	1.510613
C5	C7	1.522895
C5	C6	1.490467
C5	C8	1.509287
C6	H29	1.087977
C6	C10	1.485546
C6	C7	1.514762
C7	H30	1.083802
C7	C11	1.472066
C8	H32	1.086899
C8	H31	1.091565
C8	H33	1.091637
C9	H36	1.091002
C9	H35	1.089746
C9	H34	1.091893
C10	H37	1.086749
C10	C12	1.333726
C12	C13	1.497984
C12	C14	1.498958
C13	H39	1.092425
C13	H38	1.092882
C13	H40	1.086873
C14	H42	1.089250
C14	H43	1.092540
C14	H41	1.092744
C15	C16	1.509314
C15	H44	1.093996
C15	C17	1.464039
C16	C19	1.388314
C16	C18	1.389726
C18	H45	1.083298
C18	C20	1.388831
C19	H46	1.081693
C19	C21	1.386873
C20	C22	1.390456
C21	H47	1.081680
C21	C22	1.382674
C22	H48	1.081994
C23	C25	1.388295
C23	C24	1.384999
C24	H49	1.081966
C24	C26	1.387363
C25	C27	1.385787
C25	H50	1.082590
C26	H51	1.081772
C26	C28	1.386107
C27	C28	1.387842
C27	H52	1.081871
C28	H53	1.081462

Total SCF energy

	Value	Units
Total Energy	-1210.08330867	Eh
Nuclear Repulsion	2461.59321904	Eh
Electronic Energy	-3671.67652771	Eh
One Electron Energy	-6534.26344030	Eh
Two Electron Energy	2862.58691259	Eh
Potential Energy	-2414.85235352	Eh
Kinetic Energy	1204.76904485	Eh
Virial Ratio	2.00441102
Dispersion correction	-0.025456688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.72373	-24.01348	0.71025
y	26.17124	-25.74552	0.42572
z	-3.28884	2.19014	-1.09870
μ [Debye]			3.49702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08330867	Eh
Final Single Point Energy	-1210.10876536
Nuclear Repulsion	2461.59321904	Eh
Dispersion correction	-0.025456688	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License