Cyphenothrin_RR_CONF8_gas

Title:	Cyphenothrin_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420625
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_CONF8_gas
O	-1.241336	1.729339	-1.307542
O	-1.212774	1.762198	0.924316
O	-1.011945	-3.277687	-0.493706
N	-4.207713	3.112112	-0.368283
C	1.524581	3.215612	0.655519
C	1.816631	1.752221	0.648019
C	0.776103	2.308648	-0.307159
C	0.835883	3.831758	1.848753
C	2.520177	4.146459	0.002163
C	3.114401	1.218133	0.164277
C	-0.632660	1.924971	-0.111130
C	3.323056	0.334028	-0.812969
C	2.246709	-0.297863	-1.638783
C	4.710750	-0.115267	-1.158831
C	-2.581144	1.275806	-1.274440
C	-2.753269	-0.071392	-0.600035
C	-3.474297	2.305183	-0.728993
C	-1.814762	-1.059935	-0.861793
C	-3.832536	-0.347778	0.227050
C	-1.938414	-2.302393	-0.259730
C	-3.966205	-1.607533	0.789443
C	-3.014996	-2.588752	0.563345
C	0.259769	-3.111962	-0.029798
C	1.216328	-3.980186	-0.543569
C	0.613985	-2.161600	0.921191
C	2.526300	-3.895591	-0.102524
C	1.932983	-2.086426	1.345421
C	2.894941	-2.947126	0.841921
H	1.385986	1.213401	1.490395
H	1.077564	2.390594	-1.344752
H	0.172867	3.142921	2.363991
H	1.589523	4.169967	2.562432
H	0.248652	4.703147	1.554635
H	2.028688	5.063363	-0.326380
H	3.300896	4.427667	0.711568
H	3.007953	3.696135	-0.862154
H	3.982875	1.586804	0.704895
H	1.245790	-0.052560	-1.297499
H	2.336715	0.003565	-2.686250
H	2.343915	-1.385265	-1.614396
H	4.809810	-1.194081	-1.015429
H	4.937472	0.081250	-2.209674
H	5.469393	0.379292	-0.553366
H	-2.845438	1.173280	-2.331368
H	-0.972393	-0.872751	-1.516974
H	-4.565056	0.416125	0.450419
H	-4.809212	-1.817394	1.433681
H	-3.098769	-3.566255	1.019033
H	0.925157	-4.717218	-1.280459
H	-0.119153	-1.479142	1.331120
H	3.264759	-4.577098	-0.504393
H	2.206856	-1.340059	2.078914
H	3.919397	-2.879682	1.181762

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	1.356525
O1	C15	1.414876
O2	C11	1.197988
O3	C20	1.365389
O3	C23	1.363793
N4	C17	1.148540
C5	C6	1.492268
C5	C9	1.511477
C5	C8	1.509221
C5	C7	1.519721
C6	H29	1.088751
C6	C10	1.484407
C6	C7	1.518115
C7	H30	1.083602
C7	C11	1.473176
C8	H31	1.086074
C8	H33	1.091176
C8	H32	1.091648
C9	H34	1.090970
C9	H36	1.089844
C9	H35	1.091721
C10	C12	1.334237
C10	H37	1.087397
C12	C14	1.499060
C12	C13	1.496589
C13	H40	1.092010
C13	H38	1.085581
C13	H39	1.093685
C14	H42	1.092837
C14	H41	1.092802
C14	H43	1.089365
C15	C16	1.516374
C15	C17	1.467941
C15	H44	1.094285
C16	C19	1.387543
C16	C18	1.387995
C18	H45	1.083460
C18	C20	1.386172
C19	C21	1.386050
C19	H46	1.081678
C20	C22	1.385093
C21	C22	1.385175
C21	H47	1.081548
C22	H48	1.081749
C23	C25	1.390337
C23	C24	1.390244
C24	C26	1.384812
C24	H49	1.082129
C25	H50	1.082258
C25	C27	1.387580
C26	C28	1.388329
C26	H51	1.082253
C27	C28	1.385525
C27	H52	1.081703
C28	H53	1.081458

Total SCF energy

	Value	Units
Total Energy	-1210.07815140	Eh
Nuclear Repulsion	2650.39664100	Eh
Electronic Energy	-3860.47479240	Eh
One Electron Energy	-6911.73140895	Eh
Two Electron Energy	3051.25661655	Eh
Potential Energy	-2414.85244555	Eh
Kinetic Energy	1204.77429415	Eh
Virial Ratio	2.00440237
Dispersion correction	-0.033154647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.21242	-28.78861	1.42381
y	7.77699	-8.56086	-0.78387
z	0.92623	-1.45937	-0.53314
μ [Debye]			4.34784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0781514	Eh
Final Single Point Energy	-1210.11130605
Nuclear Repulsion	2650.396641	Eh
Dispersion correction	-0.033154647	Eh

Report data

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