Cyphenothrin_RR_CONF722_gas

Title:	Cyphenothrin_RR_CONF722_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458547
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_CONF722_gas
O	-0.094946	1.295735	0.485528
O	-0.528863	3.068156	-0.811374
O	-1.736468	-3.636793	-1.801900
N	-3.150160	1.764098	1.799957
C	2.581947	3.530805	-0.456607
C	1.798561	4.471776	0.390274
C	1.496953	2.986879	0.462646
C	2.382372	3.548000	-1.952069
C	3.993081	3.182247	-0.046565
C	2.389268	5.178571	1.555997
C	0.202692	2.502889	-0.044981
C	1.745913	5.457635	2.690792
C	0.326198	5.060543	2.956587
C	2.414187	6.210293	3.801207
C	-1.367957	0.753428	0.170196
C	-1.301996	-0.743849	0.318738
C	-2.368882	1.328563	1.079079
C	-1.515064	-1.539889	-0.793999
C	-1.018143	-1.322735	1.550156
C	-1.459871	-2.923869	-0.679271
C	-0.961129	-2.701181	1.652350
C	-1.183544	-3.510910	0.547618
C	-1.167309	-4.864460	-1.996379
C	-1.995676	-5.896875	-2.407417
C	0.199321	-5.067264	-1.850856
C	-1.449076	-7.141669	-2.681560
C	0.730567	-6.319217	-2.117382
C	-0.087939	-7.359826	-2.533390
H	1.041156	5.032539	-0.152849
H	1.860224	2.461576	1.338158
H	2.592062	2.568324	-2.385446
H	1.375175	3.836885	-2.242334
H	3.074260	4.261238	-2.403758
H	4.116841	3.148004	1.035733
H	4.278254	2.207298	-0.444667
H	4.699444	3.917349	-0.437654
H	3.414239	5.521497	1.446275
H	0.266127	4.381337	3.810593
H	-0.273552	5.935641	3.217444
H	-0.153572	4.575971	2.109576
H	3.447570	6.461340	3.565257
H	1.883258	7.140537	4.017414
H	2.410383	5.629258	4.726663
H	-1.661238	1.016450	-0.850046
H	-1.732263	-1.099114	-1.759422
H	-0.854467	-0.704823	2.423287
H	-0.751105	-3.160739	2.608687
H	-1.149470	-4.587568	0.649030
H	-3.056986	-5.718114	-2.518446
H	0.843602	-4.255132	-1.538796
H	-2.095235	-7.945657	-3.007867
H	1.795060	-6.477592	-2.006363
H	0.334095	-8.332735	-2.745158

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	1.351758
O1	C15	1.419186
O2	C11	1.200857
O3	C20	1.358331
O3	C23	1.367088
N4	C17	1.148804
C5	C9	1.510274
C5	C7	1.522529
C5	C8	1.508818
C5	C6	1.488734
C6	C10	1.485734
C6	H29	1.087704
C6	C7	1.516946
C7	C11	1.472088
C7	H30	1.083711
C8	H31	1.091582
C8	H32	1.087269
C8	H33	1.091531
C9	H36	1.091913
C9	H34	1.089889
C9	H35	1.091024
C10	H37	1.086371
C10	C12	1.333995
C12	C13	1.497972
C12	C14	1.498701
C13	H38	1.092820
C13	H39	1.092494
C13	H40	1.087390
C14	H43	1.092742
C14	H41	1.089301
C14	H42	1.092696
C15	C17	1.469251
C15	C16	1.506072
C15	H44	1.093658
C16	C18	1.384652
C16	C19	1.389990
C18	H45	1.083282
C18	C20	1.389824
C19	H46	1.082110
C19	C21	1.383404
C20	C22	1.387887
C21	H47	1.081612
C21	C22	1.387646
C22	H48	1.081960
C23	C25	1.389239
C23	C24	1.386010
C24	C26	1.386881
C24	H49	1.081971
C25	H50	1.082607
C25	C27	1.385873
C26	C28	1.386449
C26	H51	1.081848
C27	H52	1.081921
C27	C28	1.387761
C28	H53	1.081439

Total SCF energy

	Value	Units
Total Energy	-1210.08251631	Eh
Nuclear Repulsion	2384.65286951	Eh
Electronic Energy	-3594.73538582	Eh
One Electron Energy	-6380.25882422	Eh
Two Electron Energy	2785.52343840	Eh
Potential Energy	-2414.85161449	Eh
Kinetic Energy	1204.76909818	Eh
Virial Ratio	2.00441032
Dispersion correction	-0.024371280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.27002	-22.57589	1.69413
y	24.22929	-25.40815	-1.17886
z	8.21958	-8.33369	-0.11411
μ [Debye]			5.25409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08251631	Eh
Final Single Point Energy	-1210.10688759
Nuclear Repulsion	2384.65286951	Eh
Dispersion correction	-0.024371280	Eh

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