Cyphenothrin_RR_CONF258_gas

Title:	Cyphenothrin_RR_CONF258_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420775
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_CONF258_gas
O	-0.921116	1.753435	1.121893
O	-0.591683	2.509468	-0.958108
O	-0.154958	-3.039115	-0.020303
N	-3.568142	0.873563	2.907011
C	2.377092	1.807125	-0.044023
C	2.194393	3.277266	-0.232881
C	1.209165	2.523147	0.623629
C	2.134177	0.879353	-1.209456
C	3.451751	1.317465	0.896823
C	3.130008	4.257528	0.377141
C	-0.162587	2.291384	0.140836
C	2.787801	5.392644	0.987897
C	1.371545	5.851824	1.154988
C	3.826605	6.310722	1.557616
C	-2.194885	1.281599	0.721843
C	-2.096304	0.002162	-0.079662
C	-2.947564	1.058740	1.958599
C	-1.195876	-0.978200	0.306564
C	-2.909608	-0.186646	-1.186584
C	-1.096071	-2.149629	-0.432347
C	-2.813706	-1.366554	-1.905416
C	-1.908539	-2.351270	-1.542632
C	-0.208503	-4.329713	-0.476679
C	0.766443	-4.768446	-1.357526
C	-1.201052	-5.190009	-0.028877
C	0.750172	-6.086839	-1.789449
C	-1.210642	-6.502964	-0.471560
C	-0.238144	-6.955419	-1.352737
H	1.800262	3.556465	-1.207646
H	1.298062	2.636304	1.698364
H	1.391529	1.256780	-1.908466
H	3.064151	0.738532	-1.762927
H	1.801978	-0.102756	-0.867227
H	4.407342	1.228835	0.375874
H	3.597938	1.985534	1.745204
H	3.197999	0.330894	1.287607
H	4.187467	4.025526	0.283939
H	0.650300	5.200056	0.667972
H	1.106359	5.921803	2.213116
H	1.244959	6.854150	0.738977
H	3.671574	6.460143	2.628985
H	4.836004	5.926882	1.415113
H	3.773950	7.299227	1.095102
H	-2.726993	2.038296	0.135235
H	-0.560440	-0.845748	1.173460
H	-3.603106	0.585119	-1.493947
H	-3.439867	-1.519990	-2.773938
H	-1.835679	-3.258799	-2.126545
H	1.533507	-4.083048	-1.693384
H	-1.953733	-4.834625	0.663339
H	1.513349	-6.432966	-2.473746
H	-1.981346	-7.176822	-0.121728
H	-0.249065	-7.981756	-1.693507

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	1.416036
O1	C11	1.351750
O2	C11	1.199734
O3	C23	1.369960
O3	C20	1.358918
N4	C17	1.148431
C5	C9	1.509917
C5	C7	1.523975
C5	C8	1.509305
C5	C6	1.493439
C6	H29	1.087869
C6	C10	1.486074
C6	C7	1.507640
C7	H30	1.084326
C7	C11	1.472585
C8	H33	1.091794
C8	H32	1.091335
C8	H31	1.087471
C9	H35	1.089696
C9	H34	1.091969
C9	H36	1.091066
C10	C12	1.333648
C10	H37	1.086615
C12	C13	1.498181
C12	C14	1.498853
C13	H39	1.093094
C13	H40	1.092587
C13	H38	1.087281
C14	H43	1.092627
C14	H41	1.092791
C14	H42	1.089278
C15	C17	1.464840
C15	C16	1.512973
C15	H44	1.095371
C16	C18	1.386020
C16	C19	1.386502
C18	H45	1.082973
C18	C20	1.388595
C19	H46	1.082143
C19	C21	1.384955
C20	C22	1.390502
C21	H47	1.081643
C21	C22	1.385859
C22	H48	1.081606
C23	C25	1.387728
C23	C24	1.385243
C24	C26	1.387437
C24	H49	1.082108
C25	C27	1.385609
C25	H50	1.082585
C26	H51	1.081899
C26	C28	1.386332
C27	H52	1.081874
C27	C28	1.388143
C28	H53	1.081486

Total SCF energy

	Value	Units
Total Energy	-1210.08150983	Eh
Nuclear Repulsion	2468.03500807	Eh
Electronic Energy	-3678.11651790	Eh
One Electron Energy	-6547.07114937	Eh
Two Electron Energy	2868.95463147	Eh
Potential Energy	-2414.85639520	Eh
Kinetic Energy	1204.77488536	Eh
Virial Ratio	2.00440466
Dispersion correction	-0.026525204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.27344	-24.19424	1.07920
y	18.83456	-19.31126	-0.47671
z	-1.88107	0.80313	-1.07794
μ [Debye]			4.06200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08150983	Eh
Final Single Point Energy	-1210.10803504
Nuclear Repulsion	2468.03500807	Eh
Dispersion correction	-0.026525204	Eh

Report data

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