Cyphenothrin_RR_CONF13_gas

Title:	Cyphenothrin_RR_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458360
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_CONF13_gas
O	-1.314280	1.490625	-1.274730
O	-1.220802	1.991477	0.900405
O	-1.153638	-3.497451	-0.191305
N	-4.271717	2.964721	-0.360665
C	1.479825	3.374165	0.011709
C	1.753530	2.078112	0.710849
C	0.763056	2.113764	-0.439580
C	0.737899	4.449447	0.767371
C	2.493089	3.933648	-0.958871
C	3.016934	1.335195	0.559996
C	-0.663058	1.875635	-0.153746
C	3.690555	0.691495	1.517944
C	3.268688	0.598696	2.952822
C	4.977356	-0.013601	1.204308
C	-2.653676	1.055262	-1.114247
C	-2.750768	-0.202882	-0.276728
C	-3.531825	2.135667	-0.650848
C	-1.918171	-1.257655	-0.630308
C	-3.626755	-0.331139	0.788793
C	-1.941659	-2.430458	0.109701
C	-3.668370	-1.524368	1.495591
C	-2.824467	-2.571617	1.172297
C	0.118970	-3.307813	-0.651458
C	0.569115	-4.176476	-1.635229
C	0.963223	-2.331605	-0.134251
C	1.870618	-4.068811	-2.101463
C	2.257650	-2.226875	-0.619870
C	2.718685	-3.091863	-1.601885
H	1.273293	1.999383	1.679725
H	1.102614	1.705238	-1.384894
H	0.041627	4.052945	1.502356
H	1.454098	5.081641	1.295082
H	0.175403	5.088632	0.084366
H	3.277195	4.471686	-0.423679
H	2.974470	3.168335	-1.566074
H	2.013402	4.636233	-1.641961
H	3.441311	1.318008	-0.439647
H	3.163614	-0.446207	3.254618
H	4.031012	1.033287	3.604080
H	2.328505	1.099786	3.169918
H	5.799556	0.386205	1.803111
H	4.912464	-1.078888	1.440736
H	5.254785	0.081986	0.154939
H	-2.973793	0.824007	-2.134422
H	-1.240983	-1.162416	-1.470500
H	-4.266218	0.490938	1.079709
H	-4.351921	-1.629120	2.327255
H	-2.841016	-3.495859	1.734451
H	-0.099340	-4.933255	-2.024425
H	0.622813	-1.654443	0.639105
H	2.218444	-4.750740	-2.866198
H	2.903328	-1.457818	-0.216594
H	3.731365	-3.006124	-1.972501

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	1.352379
O1	C15	1.417490
O2	C11	1.198220
O3	C20	1.360168
O3	C23	1.366468
N4	C17	1.148467
C5	C6	1.497820
C5	C9	1.510546
C5	C8	1.509209
C5	C7	1.518562
C6	C10	1.473388
C6	H29	1.084226
C6	C7	1.518485
C7	C11	1.473841
C7	H30	1.084349
C8	H31	1.087295
C8	H33	1.091538
C8	H32	1.091370
C9	H35	1.089095
C9	H36	1.091026
C9	H34	1.091209
C10	H37	1.086130
C10	C12	1.336331
C12	C13	1.498485
C12	C14	1.500462
C13	H39	1.092769
C13	H38	1.092677
C13	H40	1.087275
C14	H43	1.089623
C14	H42	1.093136
C14	H41	1.092896
C15	C16	1.514527
C15	C17	1.467365
C15	H44	1.093943
C16	C18	1.389526
C16	C19	1.385330
C18	C20	1.386951
C18	H45	1.083317
C19	C21	1.387476
C19	H46	1.081367
C20	C22	1.388663
C21	H47	1.081610
C21	C22	1.383265
C22	H48	1.081903
C23	C25	1.390413
C23	C24	1.387448
C24	H49	1.082137
C24	C26	1.386678
C25	C27	1.386483
C25	H50	1.082824
C26	C28	1.386803
C26	H51	1.082049
C27	C28	1.387484
C27	H52	1.082118
C28	H53	1.081771

Total SCF energy

	Value	Units
Total Energy	-1210.08105768	Eh
Nuclear Repulsion	2578.49933330	Eh
Electronic Energy	-3788.58039098	Eh
One Electron Energy	-6767.89965239	Eh
Two Electron Energy	2979.31926142	Eh
Potential Energy	-2414.84812558	Eh
Kinetic Energy	1204.76706790	Eh
Virial Ratio	2.00441080
Dispersion correction	-0.028421840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.60359	-30.88912	1.71447
y	10.70621	-11.47561	-0.76941
z	7.30517	-7.71868	-0.41351
μ [Debye]			4.89083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08105768	Eh
Final Single Point Energy	-1210.10947952
Nuclear Repulsion	2578.4993333	Eh
Dispersion correction	-0.028421840	Eh

Report data

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