Cyphenothrin_RR_CONF398_gas

Title:	Cyphenothrin_RR_CONF398_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420728
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_CONF398_gas
O	-0.559129	1.363300	1.377235
O	-0.910240	2.670104	-0.404246
O	0.093087	-3.002854	-0.947849
N	-2.594261	-0.061168	3.575275
C	2.237110	2.423251	-0.570486
C	1.850996	3.778896	-0.085750
C	1.265897	2.561689	0.595820
C	1.747518	1.955915	-1.919370
C	3.596852	1.874739	-0.209452
C	2.811610	4.651329	0.639227
C	-0.161121	2.243217	0.430307
C	2.528502	5.407441	1.700878
C	1.170580	5.476826	2.330020
C	3.575497	6.260669	2.350891
C	-1.871664	0.854834	1.236699
C	-1.942637	-0.242177	0.198367
C	-2.253508	0.343866	2.555965
C	-0.908404	-1.162474	0.098460
C	-3.049920	-0.341195	-0.628381
C	-0.980581	-2.173266	-0.846702
C	-3.118945	-1.367189	-1.558864
C	-2.089391	-2.284299	-1.679255
C	-0.098764	-4.335995	-1.179095
C	-1.069364	-5.066080	-0.504416
C	0.754286	-4.956827	-2.078787
C	-1.182507	-6.426255	-0.744788
C	0.636027	-6.320131	-2.301617
C	-0.334303	-7.059155	-1.641859
H	1.143772	4.298124	-0.729008
H	1.675852	2.302962	1.565402
H	2.477988	2.224894	-2.684531
H	1.633615	0.870436	-1.939845
H	0.795709	2.398514	-2.202556
H	3.586506	0.783970	-0.231292
H	4.348696	2.210224	-0.926756
H	3.924579	2.185294	0.782608
H	3.822127	4.683303	0.241394
H	0.416374	4.915916	1.783601
H	1.196652	5.098237	3.354935
H	0.831234	6.513256	2.392237
H	4.546754	6.158631	1.868609
H	3.294860	7.316266	2.322825
H	3.694019	5.999103	3.405346
H	-2.573822	1.652349	0.970563
H	-0.040231	-1.102669	0.742420
H	-3.851155	0.382957	-0.557397
H	-3.977937	-1.445136	-2.211410
H	-2.144015	-3.072651	-2.418690
H	-1.726054	-4.581387	0.206725
H	1.506552	-4.372285	-2.591734
H	-1.936900	-6.995384	-0.217976
H	1.304139	-6.803727	-3.001717
H	-0.426730	-8.121476	-1.821524

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	1.414580
O1	C11	1.352530
O2	C11	1.199954
O3	C23	1.366582
O3	C20	1.360592
N4	C17	1.148546
C5	C7	1.524037
C5	C8	1.509169
C5	C9	1.510003
C5	C6	1.490579
C6	C7	1.512769
C6	C10	1.486442
C6	H29	1.087908
C7	H30	1.084017
C7	C11	1.471462
C8	H31	1.091516
C8	H32	1.091631
C8	H33	1.087211
C9	H35	1.091945
C9	H36	1.089969
C9	H34	1.091037
C10	H37	1.086480
C10	C12	1.333776
C12	C14	1.498904
C12	C13	1.498194
C13	H39	1.092914
C13	H40	1.092343
C13	H38	1.087208
C14	H42	1.092625
C14	H43	1.092858
C14	H41	1.089196
C15	H44	1.095392
C15	C17	1.465386
C15	C16	1.512152
C16	C18	1.388008
C16	C19	1.385421
C18	H45	1.082583
C18	C20	1.385728
C19	H46	1.082318
C19	C21	1.386805
C20	C22	1.391018
C21	C22	1.384040
C21	H47	1.081554
C22	H48	1.082242
C23	C24	1.389345
C23	C25	1.386569
C24	C26	1.385877
C24	H49	1.082539
C25	C27	1.386447
C25	H50	1.081993
C26	H51	1.081918
C26	C28	1.387353
C27	H52	1.081840
C27	C28	1.386715
C28	H53	1.081364

Total SCF energy

	Value	Units
Total Energy	-1210.08209530	Eh
Nuclear Repulsion	2448.53153574	Eh
Electronic Energy	-3658.61363104	Eh
One Electron Energy	-6508.02021273	Eh
Two Electron Energy	2849.40658169	Eh
Potential Energy	-2414.85613985	Eh
Kinetic Energy	1204.77404455	Eh
Virial Ratio	2.00440585
Dispersion correction	-0.025636209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.86134	-21.15797	0.70337
y	22.53458	-22.55227	-0.01769
z	-1.93441	0.79357	-1.14084
μ [Debye]			3.40692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0820953	Eh
Final Single Point Energy	-1210.10773151
Nuclear Repulsion	2448.53153574	Eh
Dispersion correction	-0.025636209	Eh

Report data

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