Cyphenothrin_RR_CONF106_gas

Title:	Cyphenothrin_RR_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420831
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_CONF106_gas
O	-1.217611	1.992560	-0.431692
O	0.460761	0.569985	-0.839972
O	-2.031980	-3.644468	-0.002563
N	-4.145183	2.619277	-1.820383
C	1.516268	1.906668	1.817441
C	2.317432	2.370613	0.636900
C	0.810923	2.459283	0.589119
C	1.466687	0.428680	2.122159
C	1.457699	2.765561	3.057093
C	3.113064	3.615811	0.657079
C	0.051323	1.562030	-0.300498
C	4.418010	3.728552	0.401210
C	5.317977	2.580830	0.060208
C	5.097338	5.064836	0.440839
C	-2.107118	1.133932	-1.137678
C	-2.535697	-0.028361	-0.273748
C	-3.244480	1.975790	-1.514712
C	-2.086002	-1.302801	-0.581937
C	-3.322622	0.191157	0.850418
C	-2.415418	-2.366088	0.250310
C	-3.658395	-0.879091	1.662220
C	-3.202274	-2.155499	1.373839
C	-0.834523	-3.909014	-0.606504
C	0.332811	-3.235163	-0.269779
C	-0.814044	-4.931235	-1.543840
C	1.521245	-3.590537	-0.888111
C	0.384362	-5.283641	-2.144701
C	1.555101	-4.612540	-1.825128
H	2.721213	1.563373	0.035412
H	0.370348	3.442151	0.717236
H	0.511781	0.153377	2.575056
H	1.611564	-0.191239	1.240221
H	2.253702	0.177401	2.835207
H	1.433390	3.831261	2.834937
H	0.568253	2.530295	3.643736
H	2.330729	2.582983	3.685701
H	2.570671	4.525100	0.899616
H	5.787700	2.732843	-0.913997
H	6.130520	2.504992	0.786353
H	4.811368	1.619235	0.038152
H	4.410839	5.868433	0.704220
H	5.914679	5.069335	1.166170
H	5.540435	5.307855	-0.528192
H	-1.641437	0.765196	-2.057187
H	-1.465302	-1.460154	-1.454443
H	-3.677922	1.185902	1.087493
H	-4.276278	-0.719849	2.535598
H	-3.455376	-2.992732	2.010730
H	0.319587	-2.436214	0.460436
H	-1.733023	-5.446178	-1.791068
H	2.428343	-3.060387	-0.630617
H	0.398105	-6.083294	-2.873376
H	2.487312	-4.884416	-2.301030

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	1.346388
O1	C15	1.423686
O2	C11	1.201176
O3	C20	1.358391
O3	C23	1.366979
N4	C17	1.148380
C5	C7	1.520418
C5	C8	1.509887
C5	C6	1.500262
C5	C9	1.509260
C6	C7	1.509872
C6	H29	1.084649
C6	C10	1.477821
C7	C11	1.474271
C7	H30	1.084689
C8	H31	1.092132
C8	H33	1.091316
C8	H32	1.087706
C9	H35	1.091153
C9	H36	1.091176
C9	H34	1.088880
C10	C12	1.334565
C10	H37	1.086196
C12	C13	1.497828
C12	C14	1.499571
C13	H38	1.092164
C13	H40	1.087108
C13	H39	1.092366
C14	H41	1.089228
C14	H43	1.092893
C14	H42	1.092782
C15	H44	1.094679
C15	C17	1.464402
C15	C16	1.510291
C16	C19	1.389672
C16	C18	1.386147
C18	C20	1.389867
C18	H45	1.082264
C19	C21	1.384629
C19	H46	1.082571
C20	C22	1.387735
C21	H47	1.081631
C21	C22	1.385795
C22	H48	1.081966
C23	C25	1.387067
C23	C24	1.389290
C24	H49	1.082455
C24	C26	1.386002
C25	C27	1.386146
C25	H50	1.082040
C26	H51	1.081753
C26	C28	1.386952
C27	H52	1.081943
C27	C28	1.386771
C28	H53	1.081396

Total SCF energy

	Value	Units
Total Energy	-1210.08317447	Eh
Nuclear Repulsion	2498.44922525	Eh
Electronic Energy	-3708.53239972	Eh
One Electron Energy	-6607.72343865	Eh
Two Electron Energy	2899.19103893	Eh
Potential Energy	-2414.85599929	Eh
Kinetic Energy	1204.77282482	Eh
Virial Ratio	2.00440776
Dispersion correction	-0.026429437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.30930	-32.74468	1.56462
y	15.18610	-15.51300	-0.32689
z	13.58318	-12.64438	0.93880
μ [Debye]			4.71176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08317447	Eh
Final Single Point Energy	-1210.10960391
Nuclear Repulsion	2498.44922525	Eh
Dispersion correction	-0.026429437	Eh

Report data

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