Cyphenothrin_RR_CONF282_gas

Title:	Cyphenothrin_RR_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458417
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_CONF282_gas
O	0.146219	0.912419	0.685605
O	-0.989837	2.841536	0.574423
O	-1.552271	-3.557598	-1.966101
N	-0.257239	-1.438516	2.987818
C	1.400747	3.692623	-1.263623
C	1.602767	4.251310	0.101964
C	1.316836	2.769800	-0.054962
C	0.159137	4.065879	-2.036105
C	2.606369	3.473731	-2.146599
C	2.936202	4.706596	0.574178
C	0.033248	2.229069	0.419375
C	3.433124	4.517429	1.797409
C	2.703979	3.790413	2.885387
C	4.788920	5.032057	2.175592
C	-1.023207	0.234660	1.133202
C	-1.711198	-0.462871	-0.014717
C	-0.581773	-0.702822	2.167768
C	-1.292933	-1.721330	-0.426352
C	-2.736234	0.192251	-0.685062
C	-1.921104	-2.334940	-1.502133
C	-3.341897	-0.423152	-1.769882
C	-2.945602	-1.684795	-2.178590
C	-1.089067	-4.504731	-1.092690
C	0.054908	-5.203169	-1.445698
C	-1.763944	-4.799908	0.084926
C	0.525833	-6.206033	-0.611161
C	-1.275742	-5.795858	0.914982
C	-0.131585	-6.502350	0.572851
H	0.755480	4.816976	0.483322
H	2.160638	2.101883	0.071903
H	-0.130245	3.266909	-2.721246
H	-0.691027	4.283664	-1.394891
H	0.359343	4.956237	-2.635174
H	2.401549	2.699571	-2.887521
H	2.857039	4.389000	-2.686764
H	3.488221	3.169849	-1.583054
H	3.534062	5.262606	-0.142682
H	3.241906	2.884894	3.177140
H	2.636898	4.411713	3.781446
H	1.692611	3.504147	2.607082
H	5.282794	5.538895	1.347461
H	4.723028	5.735152	3.009417
H	5.437661	4.217477	2.507152
H	-1.716343	0.941233	1.599240
H	-0.491959	-2.229590	0.097332
H	-3.053932	1.175848	-0.365822
H	-4.142648	0.079621	-2.295270
H	-3.425592	-2.175181	-3.015170
H	0.566096	-4.961547	-2.368185
H	-2.660666	-4.257095	0.354903
H	1.418528	-6.751254	-0.887375
H	-1.797412	-6.020764	1.835531
H	0.244161	-7.278222	1.225701

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	1.348039
O1	C15	1.423818
O2	C11	1.202439
O3	C23	1.369111
O3	C20	1.358748
N4	C17	1.148499
C5	C8	1.509186
C5	C9	1.510326
C5	C7	1.522992
C5	C6	1.489218
C6	H29	1.087799
C6	C10	1.486042
C6	C7	1.516989
C7	H30	1.083610
C7	C11	1.471388
C8	H33	1.091652
C8	H32	1.086906
C8	H31	1.091565
C9	H34	1.090981
C9	H36	1.089766
C9	H35	1.091939
C10	H37	1.086495
C10	C12	1.333795
C12	C14	1.498682
C12	C13	1.497966
C13	H38	1.092909
C13	H40	1.087321
C13	H39	1.092445
C14	H41	1.089310
C14	H42	1.092679
C14	H43	1.092857
C15	C16	1.509172
C15	H44	1.094018
C15	C17	1.464262
C16	C19	1.388973
C16	C18	1.388563
C18	H45	1.083574
C18	C20	1.388676
C19	H46	1.081808
C19	C21	1.386500
C20	C22	1.389201
C21	H47	1.081673
C21	C22	1.384137
C22	H48	1.082005
C23	C24	1.386041
C23	C25	1.389017
C24	C26	1.387068
C24	H49	1.081978
C25	C27	1.385370
C25	H50	1.082425
C26	H51	1.081880
C26	C28	1.386321
C27	C28	1.387545
C27	H52	1.081727
C28	H53	1.081377

Total SCF energy

	Value	Units
Total Energy	-1210.08351375	Eh
Nuclear Repulsion	2445.61627010	Eh
Electronic Energy	-3655.69978385	Eh
One Electron Energy	-6502.40934438	Eh
Two Electron Energy	2846.70956053	Eh
Potential Energy	-2414.85158248	Eh
Kinetic Energy	1204.76806873	Eh
Virial Ratio	2.00441201
Dispersion correction	-0.025420747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.12977	-20.80966	0.32012
y	28.14591	-27.59411	0.55180
z	-0.87708	0.03419	-0.84288
μ [Debye]			2.68687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08351375	Eh
Final Single Point Energy	-1210.1089345
Nuclear Repulsion	2445.6162701	Eh
Dispersion correction	-0.025420747	Eh

Report data

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