Cyphenothrin_RR_CONF28_gas

Title:	Cyphenothrin_RR_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458414
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_CONF28_gas
O	-0.807662	0.965427	1.177051
O	-0.627491	2.211100	-0.677425
O	-1.735592	-3.170656	-1.593799
N	-3.166225	0.837344	3.494186
C	2.281704	0.931663	-0.586162
C	2.327074	2.377684	-0.230420
C	1.338932	1.474735	0.479808
C	1.746213	0.528266	-1.937853
C	3.357854	0.005435	-0.073036
C	3.457799	2.973971	0.527042
C	-0.102101	1.618878	0.223488
C	3.361348	4.020802	1.347882
C	2.073761	4.734514	1.623171
C	4.559598	4.566652	2.063029
C	-2.212505	0.981461	1.063747
C	-2.761143	-0.159419	0.226462
C	-2.730020	0.896069	2.433379
C	-1.926071	-1.146867	-0.273946
C	-4.125390	-0.193794	-0.021223
C	-2.472319	-2.177664	-1.030770
C	-4.655953	-1.230344	-0.771257
C	-3.838528	-2.224493	-1.277137
C	-0.419748	-3.343595	-1.265463
C	-0.038856	-3.695238	0.022938
C	0.524657	-3.219308	-2.272673
C	1.301686	-3.914766	0.297925
C	1.861972	-3.455223	-1.988318
C	2.255812	-3.797291	-0.703778
H	1.860881	3.031351	-0.963676
H	1.586733	1.190175	1.495752
H	1.291833	-0.463471	-1.897717
H	1.007216	1.224357	-2.328037
H	2.567433	0.482513	-2.655510
H	2.984324	-1.018847	-0.026752
H	4.221109	0.013190	-0.741973
H	3.706940	0.278795	0.922655
H	4.436431	2.528669	0.373689
H	2.152210	5.787910	1.343676
H	1.226636	4.312348	1.087143
H	1.840123	4.715301	2.690481
H	5.466501	4.010303	1.829839
H	4.730655	5.613915	1.802240
H	4.414967	4.535978	3.145731
H	-2.553355	1.930361	0.633649
H	-0.863506	-1.119415	-0.076976
H	-4.774770	0.577228	0.374752
H	-5.719271	-1.264284	-0.965760
H	-4.246009	-3.034887	-1.866532
H	-0.783739	-3.799770	0.801594
H	0.207996	-2.949214	-3.271647
H	1.599741	-4.189823	1.300933
H	2.597993	-3.362499	-2.775823
H	3.299503	-3.977644	-0.484135

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	C15	1.409496
O1	C11	1.354288
O2	C11	1.199336
O3	C20	1.358603
O3	C23	1.367171
N4	C17	1.148492
C5	C7	1.523167
C5	C9	1.509734
C5	C8	1.508823
C5	C6	1.489828
C6	C7	1.515310
C6	H29	1.087327
C6	C10	1.485882
C7	H30	1.083754
C7	C11	1.470732
C8	H33	1.091571
C8	H31	1.091611
C8	H32	1.087613
C9	H36	1.089948
C9	H34	1.091247
C9	H35	1.092129
C10	C12	1.333768
C10	H37	1.086062
C12	C13	1.497681
C12	C14	1.498396
C13	H40	1.092752
C13	H38	1.092664
C13	H39	1.087737
C14	H42	1.092717
C14	H41	1.089208
C14	H43	1.092750
C15	H44	1.096163
C15	C17	1.466631
C15	C16	1.517780
C16	C19	1.386975
C16	C18	1.386653
C18	C20	1.390580
C18	H45	1.081016
C19	H46	1.083035
C19	C21	1.385093
C20	C22	1.389034
C21	H47	1.081494
C21	C22	1.382907
C22	H48	1.081742
C23	C25	1.386297
C23	C24	1.388780
C24	C26	1.385952
C24	H49	1.082628
C25	H50	1.082208
C25	C27	1.387417
C26	H51	1.081905
C26	C28	1.388368
C27	C28	1.386421
C27	H52	1.081891
C28	H53	1.081694

Total SCF energy

	Value	Units
Total Energy	-1210.08169426	Eh
Nuclear Repulsion	2557.55307319	Eh
Electronic Energy	-3767.63476745	Eh
One Electron Energy	-6725.83106266	Eh
Two Electron Energy	2958.19629521	Eh
Potential Energy	-2414.84640580	Eh
Kinetic Energy	1204.76471154	Eh
Virial Ratio	2.00441330
Dispersion correction	-0.028925595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.23216	-28.91715	1.31501
y	15.02913	-15.28392	-0.25479
z	-0.58941	-0.22600	-0.81541
μ [Debye]			3.98591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08169426	Eh
Final Single Point Energy	-1210.11061985
Nuclear Repulsion	2557.55307319	Eh
Dispersion correction	-0.028925595	Eh

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