Cyphenothrin_RR_CONF15_gas

Title:	Cyphenothrin_RR_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420813
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_CONF15_gas
O	-1.135385	1.217124	1.056524
O	-0.606831	2.203721	-0.886307
O	-1.572249	-3.108612	-1.481968
N	-3.860104	1.524357	2.916285
C	2.161455	0.817521	-0.200348
C	2.251537	2.301299	-0.011614
C	1.118878	1.540786	0.640694
C	1.804356	0.289529	-1.567902
C	3.099228	-0.093967	0.553461
C	3.272273	2.938039	0.843815
C	-0.259188	1.718535	0.153366
C	4.064776	3.960594	0.515265
C	4.066075	4.644794	-0.817996
C	5.046842	4.518134	1.502101
C	-2.500265	1.224760	0.704292
C	-2.930799	-0.041086	-0.016101
C	-3.246240	1.385514	1.955631
C	-2.006170	-1.012368	-0.362959
C	-4.269772	-0.193937	-0.351438
C	-2.428419	-2.142566	-1.054709
C	-4.676940	-1.326040	-1.036839
C	-3.764491	-2.305709	-1.390216
C	-0.389210	-3.339991	-0.842047
C	0.741668	-3.489536	-1.631522
C	-0.311153	-3.486077	0.537835
C	1.957631	-3.789474	-1.036269
C	0.913121	-3.772523	1.120879
C	2.050603	-3.926604	0.340459
H	1.940320	2.872742	-0.879184
H	1.194711	1.368340	1.708737
H	1.312294	-0.682419	-1.493660
H	1.155709	0.957315	-2.129618
H	2.716495	0.146698	-2.150186
H	4.053843	-0.169908	0.029923
H	3.307915	0.250717	1.565199
H	2.675989	-1.097308	0.624894
H	3.374745	2.530255	1.845191
H	3.378199	4.205427	-1.536973
H	3.805017	5.700876	-0.711023
H	5.064750	4.616156	-1.260990
H	4.852025	5.576368	1.693253
H	5.013324	3.994975	2.456886
H	6.068448	4.454608	1.119310
H	-2.726084	2.086479	0.065525
H	-0.963011	-0.904640	-0.100774
H	-4.995628	0.560423	-0.074055
H	-5.719696	-1.450421	-1.295683
H	-4.077285	-3.191211	-1.927106
H	0.660659	-3.376649	-2.704709
H	-1.196296	-3.381393	1.152058
H	2.837040	-3.909041	-1.655029
H	0.973304	-3.885866	2.195155
H	3.000744	-4.157369	0.802856

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	1.354558
O1	C15	1.409618
O2	C11	1.198825
O3	C20	1.359714
O3	C23	1.364777
N4	C17	1.148461
C5	C6	1.498443
C5	C8	1.508807
C5	C9	1.509456
C5	C7	1.522311
C6	C10	1.476177
C6	H29	1.084473
C6	C7	1.512218
C7	C11	1.472464
C7	H30	1.084529
C8	H32	1.087293
C8	H31	1.091934
C8	H33	1.091537
C9	H34	1.091398
C9	H35	1.089023
C9	H36	1.091296
C10	H37	1.086067
C10	C12	1.334775
C12	C13	1.498571
C12	C14	1.499717
C13	H40	1.092893
C13	H38	1.087725
C13	H39	1.093117
C14	H42	1.089235
C14	H43	1.092814
C14	H41	1.092864
C15	C17	1.465664
C15	H44	1.096165
C15	C16	1.518780
C16	C18	1.385149
C16	C19	1.388763
C18	H45	1.080984
C18	C20	1.390741
C19	H46	1.082990
C19	C21	1.384636
C20	C22	1.387180
C21	C22	1.384626
C21	H47	1.081578
C22	H48	1.081760
C23	C25	1.389787
C23	C24	1.387271
C24	H49	1.082144
C24	C26	1.386670
C25	C27	1.385943
C25	H50	1.082454
C26	H51	1.081906
C26	C28	1.386661
C27	H52	1.081914
C27	C28	1.388042
C28	H53	1.081587

Total SCF energy

	Value	Units
Total Energy	-1210.08268375	Eh
Nuclear Repulsion	2543.23337757	Eh
Electronic Energy	-3753.31606132	Eh
One Electron Energy	-6697.07139820	Eh
Two Electron Energy	2943.75533687	Eh
Potential Energy	-2414.84394755	Eh
Kinetic Energy	1204.76126380	Eh
Virial Ratio	2.00441699
Dispersion correction	-0.028427636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.29568	-33.83133	1.46434
y	12.53248	-13.05603	-0.52355
z	-2.48252	1.78485	-0.69767
μ [Debye]			4.33237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08268375	Eh
Final Single Point Energy	-1210.11111139
Nuclear Repulsion	2543.23337757	Eh
Dispersion correction	-0.028427636	Eh

Report data

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