Cyphenothrin_RR_CONF705_gas

Title:	Cyphenothrin_RR_CONF705_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420636
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_CONF705_gas
O	-0.755367	1.339783	-0.222625
O	-0.865391	3.196797	1.013728
O	-1.458423	-3.697995	-1.340623
N	-1.464486	0.135898	2.862243
C	1.312423	4.262868	-0.977672
C	1.989246	3.731952	0.237927
C	0.976438	2.862734	-0.486264
C	0.319782	5.390001	-0.832734
C	2.084305	4.311126	-2.275759
C	3.428168	3.363193	0.239495
C	-0.290609	2.539909	0.189017
C	3.955248	2.272666	0.798083
C	3.151233	1.226802	1.507963
C	5.431075	2.014478	0.752870
C	-1.943499	0.875771	0.396715
C	-2.451134	-0.302869	-0.393183
C	-1.668331	0.483689	1.786411
C	-1.682273	-1.457816	-0.472979
C	-3.673354	-0.223113	-1.040439
C	-2.156314	-2.543767	-1.193241
C	-4.130153	-1.310544	-1.772785
C	-3.382235	-2.470165	-1.848040
C	-0.592915	-4.123522	-0.370502
C	0.635989	-4.612475	-0.786555
C	-0.939425	-4.130975	0.974704
C	1.524468	-5.114548	0.152371
C	-0.036000	-4.623167	1.903446
C	1.196135	-5.116744	1.499430
H	1.613102	4.142642	1.172519
H	1.382109	2.054933	-1.083870
H	-0.200358	5.377995	0.121169
H	0.841368	6.345215	-0.915558
H	-0.428766	5.355600	-1.626554
H	2.658551	5.237107	-2.346365
H	2.782448	3.480454	-2.377270
H	1.403562	4.280690	-3.127804
H	4.100800	4.071389	-0.236813
H	3.549197	1.054855	2.510547
H	2.100874	1.485554	1.614815
H	3.211278	0.268803	0.984912
H	5.646296	1.054980	0.276168
H	5.967925	2.789213	0.207016
H	5.849719	1.960805	1.760658
H	-2.702019	1.664080	0.421920
H	-0.725414	-1.509393	0.032047
H	-4.268521	0.678651	-0.975800
H	-5.083230	-1.256465	-2.281207
H	-3.736784	-3.325220	-2.408261
H	0.885382	-4.603775	-1.839457
H	-1.901645	-3.756191	1.299261
H	2.481098	-5.500384	-0.174161
H	-0.303455	-4.622280	2.951589
H	1.893648	-5.502178	2.230405

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	1.351204
O1	C15	1.417938
O2	C11	1.200843
O3	C20	1.356840
O3	C23	1.367959
N4	C17	1.148880
C5	C7	1.521428
C5	C9	1.511013
C5	C6	1.489175
C5	C8	1.508898
C6	C7	1.518477
C6	C10	1.485423
C6	H29	1.087940
C7	H30	1.083626
C7	C11	1.471607
C8	H33	1.091631
C8	H31	1.086564
C8	H32	1.091488
C9	H34	1.091872
C9	H35	1.089828
C9	H36	1.091017
C10	C12	1.333823
C10	H37	1.086667
C12	C14	1.498923
C12	C13	1.498066
C13	H40	1.093138
C13	H38	1.092298
C13	H39	1.087025
C14	H41	1.092795
C14	H43	1.092603
C14	H42	1.089210
C15	C16	1.506925
C15	C17	1.469932
C15	H44	1.094266
C16	C19	1.385324
C16	C18	1.389754
C18	H45	1.083185
C18	C20	1.386644
C19	H46	1.082396
C19	C21	1.388345
C20	C22	1.391783
C21	C22	1.381943
C21	H47	1.081561
C22	H48	1.081976
C23	C24	1.386499
C23	C25	1.389138
C24	H49	1.082070
C24	C26	1.386742
C25	H50	1.082436
C25	C27	1.385998
C26	H51	1.081958
C26	C28	1.386498
C27	H52	1.081729
C27	C28	1.387445
C28	H53	1.081392

Total SCF energy

	Value	Units
Total Energy	-1210.08240468	Eh
Nuclear Repulsion	2473.36249530	Eh
Electronic Energy	-3683.44489998	Eh
One Electron Energy	-6557.88936629	Eh
Two Electron Energy	2874.44446631	Eh
Potential Energy	-2414.85029669	Eh
Kinetic Energy	1204.76789200	Eh
Virial Ratio	2.00441123
Dispersion correction	-0.025279284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.65701	-25.20623	0.45078
y	19.65539	-19.74500	-0.08961
z	-3.77325	2.37480	-1.39845
μ [Debye]			3.74162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08240468	Eh
Final Single Point Energy	-1210.10768397
Nuclear Repulsion	2473.3624953	Eh
Dispersion correction	-0.025279284	Eh

Report data

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