Cyphenothrin_RR_CONF598_gas

Title:	Cyphenothrin_RR_CONF598_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458517
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_CONF598_gas
O	-0.379374	1.423596	0.157736
O	-1.146021	3.492728	0.535338
O	-0.028581	-3.503613	-0.747246
N	-1.741215	0.516850	3.090331
C	1.520858	4.279458	-0.979391
C	1.649399	4.497820	0.487094
C	1.158079	3.154174	-0.020671
C	0.443582	5.017291	-1.736140
C	2.768079	4.040912	-1.796528
C	2.960883	4.602945	1.175320
C	-0.234731	2.764401	0.250794
C	3.188830	4.233198	2.436727
C	2.142342	3.626914	3.320779
C	4.536235	4.407115	3.069288
C	-1.644244	0.885422	0.500027
C	-1.834321	-0.422265	-0.224939
C	-1.697932	0.687720	1.955144
C	-0.859338	-1.406351	-0.153750
C	-2.998724	-0.640966	-0.946141
C	-1.047295	-2.608834	-0.818813
C	-3.180103	-1.849912	-1.599689
C	-2.211678	-2.837760	-1.546002
C	-0.278852	-4.836112	-0.933756
C	-1.139459	-5.525555	-0.089608
C	0.391823	-5.492473	-1.952975
C	-1.322555	-6.886580	-0.273784
C	0.205759	-6.856911	-2.122118
C	-0.652423	-7.556924	-1.288095
H	0.853974	5.103305	0.915131
H	1.867418	2.335563	0.013862
H	-0.432926	5.228735	-1.128320
H	0.836901	5.971170	-2.092169
H	0.120363	4.448994	-2.610342
H	2.530000	3.487177	-2.705920
H	3.217297	4.989951	-2.096177
H	3.522884	3.473970	-1.252078
H	3.776980	5.045039	0.611193
H	2.036601	4.203981	4.242457
H	1.161393	3.568863	2.854469
H	2.428066	2.615938	3.622044
H	4.477161	5.065004	3.939827
H	4.927866	3.452223	3.428186
H	5.263463	4.830614	2.377628
H	-2.447945	1.577646	0.232920
H	0.050666	-1.252314	0.412273
H	-3.760474	0.126179	-1.000861
H	-4.083945	-2.023971	-2.167714
H	-2.361565	-3.772070	-2.070495
H	-1.652737	-5.003876	0.708307
H	1.059496	-4.937192	-2.598642
H	-1.987936	-7.427393	0.386051
H	0.732909	-7.372078	-2.914051
H	-0.795249	-8.620465	-1.423159

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	1.351791
O1	C15	1.416577
O2	C11	1.200781
O3	C23	1.368567
O3	C20	1.357766
N4	C17	1.148790
C5	C6	1.488215
C5	C8	1.509169
C5	C7	1.522175
C5	C9	1.510026
C6	H29	1.087441
C6	C10	1.484822
C6	C7	1.518093
C7	H30	1.083734
C7	C11	1.471576
C8	H33	1.091632
C8	H32	1.091486
C8	H31	1.087391
C9	H36	1.089761
C9	H34	1.091008
C9	H35	1.091907
C10	C12	1.334099
C10	H37	1.086140
C12	C14	1.498626
C12	C13	1.498087
C13	H38	1.092556
C13	H40	1.092919
C13	H39	1.087693
C14	H41	1.092770
C14	H43	1.089314
C14	H42	1.092704
C15	C17	1.469467
C15	C16	1.507233
C15	H44	1.093826
C16	C18	1.387114
C16	C19	1.387010
C18	H45	1.082690
C18	C20	1.386940
C19	H46	1.082483
C19	C21	1.386208
C20	C22	1.391761
C21	C22	1.384403
C21	H47	1.081610
C22	H48	1.081894
C23	C24	1.388727
C23	C25	1.385432
C24	C26	1.385581
C24	H49	1.082715
C25	H50	1.082132
C25	C27	1.387415
C26	H51	1.081939
C26	C28	1.388260
C27	H52	1.081870
C27	C28	1.386394
C28	H53	1.081555

Total SCF energy

	Value	Units
Total Energy	-1210.08265138	Eh
Nuclear Repulsion	2394.12409150	Eh
Electronic Energy	-3604.20674288	Eh
One Electron Energy	-6399.35351123	Eh
Two Electron Energy	2795.14676835	Eh
Potential Energy	-2414.85292456	Eh
Kinetic Energy	1204.77027318	Eh
Virial Ratio	2.00440945
Dispersion correction	-0.024356349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.32357	-19.85193	0.47164
y	23.68456	-24.33846	-0.65390
z	-0.44378	-1.12751	-1.57129
μ [Debye]			4.48898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08265138	Eh
Final Single Point Energy	-1210.10700773
Nuclear Repulsion	2394.1240915	Eh
Dispersion correction	-0.024356349	Eh

Report data

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