Cyphenothrin_RR_CONF520_gas

Title:	Cyphenothrin_RR_CONF520_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420680
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF520_gas
O	-0.996989	1.698221	0.334972
O	-1.671277	2.866109	-1.449141
O	-1.197949	-3.541670	-0.549372
N	-2.627371	0.654590	3.012737
C	1.482937	3.483540	0.319013
C	1.791495	2.176113	-0.348523
C	0.602269	2.997307	-0.816741
C	1.003564	3.474429	1.751518
C	2.331604	4.695150	0.008902
C	2.933390	1.996215	-1.264255
C	-0.794253	2.538583	-0.698041
C	3.811497	0.990922	-1.269810
C	3.795268	-0.164662	-0.315964
C	4.924113	0.949757	-2.274378
C	-2.302119	1.147167	0.467180
C	-2.446322	-0.098198	-0.371081
C	-2.472679	0.871144	1.895630
C	-1.744418	-1.246299	-0.016135
C	-3.226907	-0.069930	-1.514451
C	-1.830346	-2.372060	-0.820576
C	-3.313589	-1.208626	-2.304471
C	-2.619250	-2.354170	-1.968362
C	-0.240811	-3.590147	0.429656
C	0.999202	-2.997768	0.233969
C	-0.519936	-4.284729	1.595000
C	1.965808	-3.109177	1.221228
C	0.458044	-4.395104	2.572866
C	1.699875	-3.806698	2.391136
H	1.525967	1.308342	0.244158
H	0.741852	3.531176	-1.750107
H	0.306461	4.293752	1.936872
H	0.517247	2.547779	2.043286
H	1.857234	3.617378	2.416223
H	2.617514	4.762549	-1.039510
H	1.791676	5.609751	0.258669
H	3.249294	4.677405	0.599122
H	3.062965	2.769148	-2.016168
H	2.969480	-0.139494	0.391701
H	3.738506	-1.110190	-0.862637
H	4.722236	-0.197443	0.261989
H	5.898970	0.929833	-1.780788
H	4.867003	0.047104	-2.887824
H	4.906326	1.809059	-2.943402
H	-3.060047	1.879963	0.174664
H	-1.148834	-1.259824	0.888630
H	-3.750507	0.833450	-1.795821
H	-3.922225	-1.197983	-3.198523
H	-2.681487	-3.242291	-2.583300
H	1.205670	-2.460159	-0.683169
H	-1.493080	-4.738516	1.728022
H	2.935570	-2.653432	1.071077
H	0.243500	-4.940442	3.482137
H	2.459432	-3.892980	3.156224

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	C15	1.422851
O1	C11	1.347006
O2	C11	1.200248
O3	C20	1.357006
O3	C23	1.370022
N4	C17	1.148370
C5	C8	1.510613
C5	C9	1.511424
C5	C6	1.500059
C5	C7	1.517213
C6	H29	1.083883
C6	C10	1.474738
C6	C7	1.519160
C7	H30	1.084284
C7	C11	1.474717
C8	H33	1.091338
C8	H31	1.091604
C8	H32	1.086422
C9	H34	1.088786
C9	H35	1.091055
C9	H36	1.091251
C10	C12	1.334810
C10	H37	1.086089
C12	C13	1.498486
C12	C14	1.499589
C13	H39	1.093662
C13	H38	1.087818
C13	H40	1.092874
C14	H42	1.092868
C14	H41	1.092874
C14	H43	1.089178
C15	C16	1.508115
C15	C17	1.464837
C15	H44	1.094080
C16	C19	1.384705
C16	C18	1.391687
C18	H45	1.083283
C18	C20	1.386307
C19	H46	1.081398
C19	C21	1.388623
C20	C22	1.392876
C21	C22	1.381067
C21	H47	1.081610
C22	H48	1.082026
C23	C25	1.385057
C23	C24	1.388106
C24	C26	1.386153
C24	H49	1.082956
C25	H50	1.081955
C25	C27	1.387389
C26	H51	1.081983
C26	C28	1.387783
C27	H52	1.081756
C27	C28	1.386143
C28	H53	1.081541

Total SCF energy

	Value	Units
Total Energy	-1210.08078151	Eh
Nuclear Repulsion	2549.31980054	Eh
Electronic Energy	-3759.40058205	Eh
One Electron Energy	-6709.39053014	Eh
Two Electron Energy	2949.98994809	Eh
Potential Energy	-2414.85565998	Eh
Kinetic Energy	1204.77487848	Eh
Virial Ratio	2.00440406
Dispersion correction	-0.027364109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.74426	-29.45645	1.28781
y	12.89863	-13.04242	-0.14379
z	-2.68664	2.09601	-0.59063
μ [Debye]			3.61970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08078151	Eh
Final Single Point Energy	-1210.10814562
Nuclear Repulsion	2549.31980054	Eh
Dispersion correction	-0.027364109	Eh

Report data

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