Cyphenothrin_RR_CONF734_gas

Title:	Cyphenothrin_RR_CONF734_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458550
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_CONF734_gas
O	-1.053788	2.282888	0.013490
O	-0.125062	1.722321	-1.941132
O	-1.334147	-3.165398	-1.513556
N	-4.184101	2.399553	1.060965
C	1.093015	4.503756	0.076594
C	1.407113	3.384038	1.008949
C	1.118473	3.077784	-0.450809
C	-0.207129	5.254514	0.238641
C	2.217111	5.382562	-0.421100
C	2.765774	3.150615	1.561591
C	-0.055128	2.304440	-0.893862
C	3.237884	1.961738	1.940012
C	2.455661	0.688898	1.822927
C	4.610929	1.818313	2.522901
C	-2.157600	1.436724	-0.278751
C	-1.855376	0.012556	0.118485
C	-3.285762	1.983562	0.478647
C	-1.720773	-0.956158	-0.861053
C	-1.647828	-0.306640	1.456437
C	-1.396358	-2.259579	-0.503461
C	-1.316909	-1.605058	1.799329
C	-1.190461	-2.589517	0.829371
C	-0.541831	-4.273299	-1.387397
C	0.820583	-4.157265	-1.143856
C	-1.125969	-5.516726	-1.567595
C	1.597487	-5.302952	-1.081480
C	-0.335457	-6.655460	-1.511378
C	1.024893	-6.554288	-1.263818
H	0.595008	3.125923	1.682725
H	1.981815	2.844851	-1.063125
H	-0.048427	6.119320	0.885208
H	-0.567537	5.626700	-0.722000
H	-0.997177	4.657538	0.686689
H	3.144436	4.831534	-0.576322
H	1.946643	5.845666	-1.371181
H	2.421552	6.184534	0.291085
H	3.399992	4.022701	1.690273
H	1.467117	0.825470	1.389332
H	2.991423	-0.037699	1.206899
H	2.325781	0.223744	2.803596
H	5.140001	2.769318	2.565306
H	4.567150	1.412628	3.536554
H	5.215269	1.122490	1.935679
H	-2.412646	1.483993	-1.341755
H	-1.853758	-0.709867	-1.906665
H	-1.753695	0.448032	2.225490
H	-1.163996	-1.864549	2.838215
H	-0.942188	-3.603039	1.115372
H	1.269383	-3.180503	-1.014399
H	-2.188636	-5.585844	-1.759447
H	2.660001	-5.214777	-0.897418
H	-0.790025	-7.626320	-1.657697
H	1.637651	-7.444310	-1.218608

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	1.421196
O1	C11	1.349472
O2	C11	1.200220
O3	C23	1.367891
O3	C20	1.358186
N4	C17	1.148545
C5	C7	1.520591
C5	C9	1.511156
C5	C6	1.490541
C5	C8	1.510057
C6	C10	1.485214
C6	H29	1.086330
C6	C7	1.519210
C7	H30	1.083766
C7	C11	1.473668
C8	H31	1.091387
C8	H33	1.086878
C8	H32	1.091443
C9	H36	1.091862
C9	H34	1.089797
C9	H35	1.090996
C10	C12	1.333986
C10	H37	1.085968
C12	C13	1.498567
C12	C14	1.498527
C13	H39	1.092920
C13	H38	1.088061
C13	H40	1.093137
C14	H42	1.092698
C14	H43	1.092807
C14	H41	1.089094
C15	C16	1.509102
C15	H44	1.094194
C15	C17	1.464730
C16	C19	1.391071
C16	C18	1.384204
C18	C20	1.389972
C18	H45	1.082427
C19	H46	1.082673
C19	C21	1.383102
C20	C22	1.388414
C21	C22	1.387792
C21	H47	1.081666
C22	H48	1.081972
C23	C25	1.385568
C23	C24	1.388866
C24	C26	1.385666
C24	H49	1.082702
C25	C27	1.387366
C25	H50	1.082056
C26	H51	1.081938
C26	C28	1.388147
C27	H52	1.081948
C27	C28	1.386389
C28	H53	1.081506

Total SCF energy

	Value	Units
Total Energy	-1210.07976421	Eh
Nuclear Repulsion	2485.30434700	Eh
Electronic Energy	-3695.38411122	Eh
One Electron Energy	-6581.40851593	Eh
Two Electron Energy	2886.02440472	Eh
Potential Energy	-2414.85151112	Eh
Kinetic Energy	1204.77174691	Eh
Virial Ratio	2.00440583
Dispersion correction	-0.026928118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.52239	-24.86060	1.66179
y	15.24752	-15.97461	-0.72709
z	10.50864	-10.10683	0.40180
μ [Debye]			4.72231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07976421	Eh
Final Single Point Energy	-1210.10669233
Nuclear Repulsion	2485.304347	Eh
Dispersion correction	-0.026928118	Eh

Report data

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