Cyphenothrin_RR_CONF606_gas

Title:	Cyphenothrin_RR_CONF606_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420658
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_CONF606_gas
O	-0.771135	1.664337	1.239719
O	-0.138126	1.900228	-0.894154
O	-0.859189	-3.003196	-1.903472
N	-3.754218	1.186850	2.593234
C	2.617524	2.651176	0.392228
C	1.891665	3.902416	0.030948
C	1.183184	2.852887	0.862416
C	2.947165	1.648376	-0.686438
C	3.657089	2.710921	1.486037
C	2.267250	5.212118	0.622973
C	0.060293	2.104220	0.273082
C	1.441187	6.103774	1.172166
C	-0.041265	5.917339	1.281629
C	1.959620	7.394248	1.732753
C	-1.862675	0.855022	0.820350
C	-1.453621	-0.593818	0.715258
C	-2.912359	1.046956	1.824361
C	-1.348337	-1.181801	-0.532624
C	-1.144447	-1.316951	1.863485
C	-0.941643	-2.508640	-0.641453
C	-0.736835	-2.631639	1.742637
C	-0.632236	-3.238862	0.497992
C	-0.609957	-4.339298	-2.079022
C	-1.644266	-5.256606	-1.966126
C	0.673261	-4.751004	-2.400773
C	-1.384383	-6.601930	-2.176760
C	0.921460	-6.099568	-2.612281
C	-0.102625	-7.027571	-2.495759
H	1.553473	3.939171	-1.002565
H	1.073492	3.067376	1.919101
H	3.000848	0.637827	-0.277752
H	2.225961	1.643993	-1.499265
H	3.924857	1.883210	-1.110953
H	4.626019	3.005002	1.077142
H	3.398342	3.424222	2.268256
H	3.779530	1.732119	1.952214
H	3.324260	5.460568	0.573717
H	-0.563958	6.766460	0.835401
H	-0.399126	5.016416	0.790568
H	-0.353728	5.878656	2.328340
H	1.510882	8.251262	1.224897
H	1.704165	7.491690	2.790872
H	3.041684	7.477598	1.639842
H	-2.253950	1.202803	-0.140621
H	-1.568083	-0.618382	-1.430505
H	-1.230988	-0.861184	2.841507
H	-0.495920	-3.203739	2.628544
H	-0.312696	-4.269781	0.429192
H	-2.642183	-4.916626	-1.720276
H	1.465091	-4.018659	-2.489683
H	-2.189110	-7.320070	-2.091407
H	1.921745	-6.424369	-2.866186
H	0.095566	-8.078279	-2.658878

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	1.422083
O1	C11	1.348761
O2	C11	1.201425
O3	C23	1.370439
O3	C20	1.357968
N4	C17	1.148679
C5	C7	1.522858
C5	C8	1.509235
C5	C9	1.510193
C5	C6	1.490972
C6	C7	1.514858
C6	C10	1.485556
C6	H29	1.088060
C7	H30	1.083799
C7	C11	1.472651
C8	H33	1.091440
C8	H31	1.091382
C8	H32	1.086666
C9	H36	1.091039
C9	H35	1.089777
C9	H34	1.092018
C10	H37	1.086933
C10	C12	1.333808
C12	C13	1.498134
C12	C14	1.499451
C13	H38	1.092398
C13	H40	1.093039
C13	H39	1.086677
C14	H41	1.092592
C14	H43	1.089239
C14	H42	1.092871
C15	C16	1.509141
C15	H44	1.094309
C15	C17	1.465167
C16	C18	1.383480
C16	C19	1.391738
C18	H45	1.082552
C18	C20	1.392029
C19	C21	1.381722
C19	H46	1.082469
C20	C22	1.388269
C21	C22	1.388813
C21	H47	1.081744
C22	H48	1.081496
C23	C24	1.387081
C23	C25	1.385523
C24	H49	1.082528
C24	C26	1.386291
C25	H50	1.082233
C25	C27	1.387430
C26	H51	1.081941
C26	C28	1.387744
C27	H52	1.081912
C27	C28	1.386909
C28	H53	1.081607

Total SCF energy

	Value	Units
Total Energy	-1210.08279662	Eh
Nuclear Repulsion	2425.27734093	Eh
Electronic Energy	-3635.36013755	Eh
One Electron Energy	-6461.63424438	Eh
Two Electron Energy	2826.27410683	Eh
Potential Energy	-2414.84915819	Eh
Kinetic Energy	1204.76636156	Eh
Virial Ratio	2.00441283
Dispersion correction	-0.025229781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.96184	-21.45904	1.50280
y	24.55248	-25.19368	-0.64120
z	4.74342	-5.00333	-0.25991
μ [Debye]			4.20519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08279662	Eh
Final Single Point Energy	-1210.1080264
Nuclear Repulsion	2425.27734093	Eh
Dispersion correction	-0.025229781	Eh

Report data

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