Cyphenothrin_RR_CONF362_gas

Title:	Cyphenothrin_RR_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458441
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF362_gas
O	-1.266555	2.294302	0.361229
O	-1.480630	2.630351	-1.836800
O	0.237911	-2.487961	0.659026
N	-3.380803	1.503325	2.779498
C	1.043734	4.320811	0.237431
C	1.554219	2.921174	0.257622
C	0.523794	3.325876	-0.786815
C	0.177834	4.805372	1.375751
C	1.919066	5.411436	-0.335185
C	2.933086	2.553142	-0.151311
C	-0.827685	2.740950	-0.836628
C	3.295827	1.354816	-0.612546
C	2.333092	0.225882	-0.820167
C	4.723292	1.048456	-0.948205
C	-2.447463	1.508950	0.339082
C	-2.147400	0.104472	-0.128319
C	-2.957532	1.514933	1.711983
C	-1.136994	-0.611888	0.496574
C	-2.842389	-0.444681	-1.194097
C	-0.806198	-1.878401	0.038702
C	-2.515944	-1.718525	-1.631572
C	-1.496704	-2.439254	-1.030947
C	0.389011	-3.844461	0.562669
C	-0.583477	-4.707677	1.049659
C	1.560854	-4.335639	0.011102
C	-0.375151	-6.075197	0.973366
C	1.762217	-5.706981	-0.050109
C	0.794966	-6.580106	0.423170
H	1.145749	2.314544	1.061011
H	0.908100	3.475539	-1.788968
H	-0.380973	4.010369	1.861913
H	0.807911	5.271002	2.135820
H	-0.533710	5.559517	1.034891
H	1.309536	6.250591	-0.673775
H	2.608076	5.788786	0.423077
H	2.512213	5.072122	-1.184092
H	3.701162	3.310160	-0.023140
H	2.426913	-0.181997	-1.829358
H	2.540087	-0.596840	-0.130759
H	1.294052	0.515411	-0.680039
H	4.825304	0.753750	-1.995637
H	5.379157	1.900342	-0.772981
H	5.094703	0.211343	-0.351952
H	-3.207215	1.961109	-0.306256
H	-0.590794	-0.194462	1.333975
H	-3.617144	0.123064	-1.691564
H	-3.046888	-2.152189	-2.468085
H	-1.240705	-3.422678	-1.401541
H	-1.491048	-4.312764	1.488449
H	2.308312	-3.646062	-0.359340
H	-1.131332	-6.749521	1.352713
H	2.678729	-6.092021	-0.477040
H	0.952815	-7.648531	0.368711

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	1.351652
O1	C15	1.418384
O2	C11	1.199547
O3	C23	1.368287
O3	C20	1.358870
N4	C17	1.148426
C5	C7	1.519642
C5	C6	1.489962
C5	C9	1.511145
C5	C8	1.510084
C6	C7	1.521975
C6	H29	1.086408
C6	C10	1.484570
C7	H30	1.083698
C7	C11	1.473470
C8	H33	1.091428
C8	H31	1.086577
C8	H32	1.091565
C9	H36	1.089771
C9	H34	1.091032
C9	H35	1.091828
C10	C12	1.334280
C10	H37	1.086022
C12	C14	1.498059
C12	C13	1.498151
C13	H40	1.087689
C13	H38	1.092536
C13	H39	1.093161
C14	H41	1.092873
C14	H43	1.092805
C14	H42	1.089299
C15	C16	1.510318
C15	H44	1.094592
C15	C17	1.464603
C16	C18	1.387293
C16	C19	1.385807
C18	H45	1.083429
C18	C20	1.386769
C19	C21	1.385868
C19	H46	1.081690
C20	C22	1.391224
C21	C22	1.385298
C21	H47	1.081536
C22	H48	1.081665
C23	C24	1.388537
C23	C25	1.385171
C24	C26	1.385399
C24	H49	1.082672
C25	H50	1.082330
C25	C27	1.387398
C26	H51	1.081863
C26	C28	1.388100
C27	C28	1.386331
C27	H52	1.081906
C28	H53	1.081395

Total SCF energy

	Value	Units
Total Energy	-1210.07880667	Eh
Nuclear Repulsion	2527.36269233	Eh
Electronic Energy	-3737.44149900	Eh
One Electron Energy	-6665.57158587	Eh
Two Electron Energy	2928.13008687	Eh
Potential Energy	-2414.85945269	Eh
Kinetic Energy	1204.78064602	Eh
Virial Ratio	2.00439761
Dispersion correction	-0.028389784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.85537	-22.75231	1.10305
y	11.25928	-12.08060	-0.82133
z	-5.26767	4.36162	-0.90605
μ [Debye]			4.18606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07880667	Eh
Final Single Point Energy	-1210.10719645
Nuclear Repulsion	2527.36269233	Eh
Dispersion correction	-0.028389784	Eh

Report data

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