Cyphenothrin_RR_CONF230_gas

Title:	Cyphenothrin_RR_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420778
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_CONF230_gas
O	-1.078838	1.674043	1.272384
O	-0.631293	2.524302	-0.747014
O	-0.200305	-3.055418	-0.074187
N	-3.802825	0.661741	2.855888
C	2.303231	1.912902	0.303530
C	2.048243	3.388863	0.220244
C	1.061464	2.508182	0.949624
C	2.183050	1.091322	-0.957390
C	3.352095	1.383570	1.252007
C	2.826307	4.383280	0.982548
C	-0.270671	2.269047	0.367898
C	3.335982	5.526439	0.518521
C	3.221292	6.004076	-0.897371
C	4.088663	6.453110	1.426439
C	-2.320855	1.209631	0.774263
C	-2.158711	-0.021352	-0.089711
C	-3.135172	0.906782	1.953906
C	-1.282227	-1.021084	0.304959
C	-2.890533	-0.151014	-1.259342
C	-1.123697	-2.147822	-0.488398
C	-2.736756	-1.289122	-2.035234
C	-1.853147	-2.288812	-1.664240
C	-0.331027	-4.368728	-0.434549
C	0.747102	-4.985469	-1.048605
C	-1.488246	-5.082038	-0.149621
C	0.666646	-6.330976	-1.377107
C	-1.559322	-6.422789	-0.491518
C	-0.485914	-7.052171	-1.106600
H	1.693521	3.715046	-0.751085
H	1.079594	2.536464	2.033758
H	1.470064	1.501442	-1.668710
H	3.153934	1.042012	-1.453582
H	1.876075	0.068321	-0.729678
H	3.393898	1.931596	2.192016
H	3.154605	0.337386	1.490915
H	4.341500	1.440149	0.795175
H	2.984172	4.159503	2.033544
H	2.688745	5.317700	-1.551278
H	2.707294	6.967529	-0.938644
H	4.212910	6.163902	-1.327560
H	5.103650	6.625720	1.060014
H	3.604981	7.432067	1.474734
H	4.160419	6.066474	2.442287
H	-2.831211	1.992078	0.202439
H	-0.711033	-0.936480	1.221125
H	-3.565085	0.635063	-1.572553
H	-3.297566	-1.393771	-2.954205
H	-1.728659	-3.162028	-2.290599
H	1.641475	-4.413939	-1.259202
H	-2.323024	-4.595401	0.338735
H	1.509519	-6.813602	-1.853799
H	-2.459739	-6.979861	-0.268999
H	-0.547370	-8.099577	-1.368800

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	1.351021
O1	C15	1.416478
O2	C11	1.199263
O3	C20	1.359395
O3	C23	1.368113
N4	C17	1.148641
C5	C6	1.500139
C5	C9	1.509939
C5	C7	1.521112
C5	C8	1.509754
C6	C10	1.474909
C6	H29	1.084298
C6	C7	1.510406
C7	H30	1.084654
C7	C11	1.473151
C8	H33	1.092070
C8	H32	1.091446
C8	H31	1.087439
C9	H34	1.088897
C9	H36	1.091246
C9	H35	1.091137
C10	H37	1.086089
C10	C12	1.334879
C12	C13	1.498680
C12	C14	1.499854
C13	H40	1.092663
C13	H38	1.087342
C13	H39	1.092767
C14	H41	1.092822
C14	H43	1.089304
C14	H42	1.092995
C15	C17	1.465055
C15	C16	1.512634
C15	H44	1.095294
C16	C18	1.386886
C16	C19	1.385789
C18	H45	1.082950
C18	C20	1.387114
C19	C21	1.385982
C19	H46	1.082145
C20	C22	1.390892
C21	C22	1.384840
C21	H47	1.081650
C22	H48	1.081817
C23	C24	1.385567
C23	C25	1.388939
C24	H49	1.082082
C24	C26	1.387363
C25	C27	1.385481
C25	H50	1.082664
C26	C28	1.386251
C26	H51	1.081942
C27	H52	1.081940
C27	C28	1.388039
C28	H53	1.081474

Total SCF energy

	Value	Units
Total Energy	-1210.08290276	Eh
Nuclear Repulsion	2442.01988998	Eh
Electronic Energy	-3652.10279274	Eh
One Electron Energy	-6494.98245046	Eh
Two Electron Energy	2842.87965773	Eh
Potential Energy	-2414.85721794	Eh
Kinetic Energy	1204.77431519	Eh
Virial Ratio	2.00440629
Dispersion correction	-0.025275814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.44331	-28.24763	1.19568
y	20.24374	-20.58642	-0.34268
z	-4.83507	3.67178	-1.16329
μ [Debye]			4.32877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08290276	Eh
Final Single Point Energy	-1210.10817857
Nuclear Repulsion	2442.01988998	Eh
Dispersion correction	-0.025275814	Eh

Report data

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