Cyphenothrin_RR_CONF2_gas

Title:	Cyphenothrin_RR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420793
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_CONF2_gas
O	-1.165911	1.864873	0.034575
O	-1.059845	1.459036	-2.160558
O	-1.051070	-3.132990	0.540728
N	-3.573954	2.558436	2.186322
C	1.520640	3.311496	-0.365948
C	1.700690	1.975607	0.280905
C	0.929540	2.078704	-1.029132
C	0.640241	4.332784	0.315670
C	2.670442	3.951293	-1.108133
C	2.987577	1.255696	0.324038
C	-0.507451	1.775451	-1.144125
C	3.305695	0.253870	1.147538
C	2.383324	-0.349023	2.161641
C	4.664079	-0.377575	1.096010
C	-2.536407	1.527935	0.020804
C	-2.777229	0.033104	-0.029007
C	-3.100270	2.103994	1.244230
C	-1.782813	-0.854893	0.343836
C	-4.011549	-0.435268	-0.458036
C	-2.009121	-2.219959	0.221064
C	-4.244124	-1.798474	-0.519796
C	-3.240108	-2.698303	-0.198262
C	0.213091	-3.019761	0.040272
C	0.536062	-2.261253	-1.079686
C	1.194373	-3.755162	0.694356
C	1.850274	-2.230920	-1.521696
C	2.498698	-3.726148	0.229011
C	2.837248	-2.958017	-0.876164
H	1.067662	1.830211	1.148027
H	1.459669	1.753816	-1.916995
H	0.146721	4.975816	-0.415583
H	-0.125319	3.892014	0.948568
H	1.255109	4.972758	0.950711
H	3.258440	3.238340	-1.684298
H	2.297968	4.701096	-1.807825
H	3.344809	4.451751	-0.411090
H	3.744452	1.576131	-0.384660
H	2.845285	-0.357271	3.151583
H	1.427896	0.163787	2.249659
H	2.175187	-1.389791	1.902743
H	5.295440	0.064137	0.325797
H	5.180842	-0.274752	2.053542
H	4.584373	-1.448593	0.896283
H	-3.040917	1.994386	-0.833147
H	-0.823906	-0.500982	0.700954
H	-4.788331	0.260785	-0.749198
H	-5.206304	-2.166312	-0.849168
H	-3.400967	-3.765147	-0.276636
H	-0.216561	-1.696091	-1.613154
H	0.926848	-4.348176	1.559129
H	2.096169	-1.631629	-2.388053
H	3.256222	-4.305466	0.740712
H	3.857777	-2.929485	-1.232872

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	1.411374
O1	C11	1.353107
O2	C11	1.199330
O3	C20	1.361496
O3	C23	1.364324
N4	C17	1.148230
C5	C6	1.495138
C5	C9	1.510703
C5	C7	1.519536
C5	C8	1.510872
C6	H29	1.083404
C6	C10	1.475198
C6	C7	1.523646
C7	C11	1.473136
C7	H30	1.083923
C8	H32	1.086702
C8	H31	1.091688
C8	H33	1.091287
C9	H34	1.089041
C9	H35	1.091105
C9	H36	1.091374
C10	C12	1.335293
C10	H37	1.085261
C12	C13	1.497549
C12	C14	1.498861
C13	H38	1.092456
C13	H40	1.092496
C13	H39	1.087917
C14	H41	1.089474
C14	H43	1.092393
C14	H42	1.092925
C15	C16	1.514924
C15	C17	1.465113
C15	H44	1.096056
C16	C18	1.384346
C16	C19	1.388159
C18	H45	1.082723
C18	C20	1.389134
C19	C21	1.384282
C19	H46	1.082892
C20	C22	1.385632
C21	C22	1.386046
C21	H47	1.081472
C22	H48	1.081746
C23	C24	1.390666
C23	C25	1.389804
C24	H49	1.081868
C24	C26	1.386884
C25	C27	1.385154
C25	H50	1.082159
C26	H51	1.081753
C26	C28	1.385460
C27	H52	1.082261
C27	C28	1.387823
C28	H53	1.081450

Total SCF energy

	Value	Units
Total Energy	-1210.07896698	Eh
Nuclear Repulsion	2632.97365195	Eh
Electronic Energy	-3843.05261893	Eh
One Electron Energy	-6876.51100575	Eh
Two Electron Energy	3033.45838682	Eh
Potential Energy	-2414.85554777	Eh
Kinetic Energy	1204.77658079	Eh
Virial Ratio	2.00440114
Dispersion correction	-0.031764406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.83807	-27.72121	1.11686
y	8.58305	-8.95220	-0.36915
z	1.62465	-2.23004	-0.60539
μ [Debye]			3.36263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07896698	Eh
Final Single Point Energy	-1210.11073138
Nuclear Repulsion	2632.97365195	Eh
Dispersion correction	-0.031764406	Eh

Report data

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