Cyphenothrin_RR_CONF67_gas

Title:	Cyphenothrin_RR_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420647
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_CONF67_gas
O	-1.193811	1.752822	-0.394334
O	-0.506165	1.327079	-2.484703
O	-1.046819	-3.416775	0.015279
N	-4.238136	2.989561	0.061230
C	1.404938	3.339845	-0.062419
C	1.528033	1.966982	0.523462
C	1.072201	2.134087	-0.920309
C	0.325398	4.256719	0.462058
C	2.649475	4.096214	-0.468257
C	2.817029	1.308995	0.797616
C	-0.266083	1.711131	-1.373286
C	3.090757	0.461007	1.793334
C	2.115335	0.019587	2.842872
C	4.460142	-0.135464	1.931934
C	-2.478304	1.198502	-0.657198
C	-2.605759	-0.102880	0.100482
C	-3.462632	2.202565	-0.251987
C	-1.815142	-1.161263	-0.335338
C	-3.411222	-0.245198	1.219198
C	-1.800669	-2.348151	0.381037
C	-3.420370	-1.454476	1.901995
C	-2.611297	-2.500804	1.500538
C	0.171072	-3.235072	-0.580716
C	0.498768	-4.089938	-1.621842
C	1.079005	-2.280015	-0.138939
C	1.745445	-3.991254	-2.220664
C	2.315908	-2.182861	-0.756407
C	2.656861	-3.036965	-1.795242
H	0.726500	1.715707	1.207580
H	1.813676	1.906271	-1.677660
H	-0.029517	4.929055	-0.320949
H	-0.534448	3.729075	0.864569
H	0.734618	4.874043	1.263606
H	2.397800	4.879066	-1.185222
H	3.106387	4.573245	0.400226
H	3.404882	3.464343	-0.933245
H	3.623512	1.536928	0.106967
H	2.456621	0.324748	3.835040
H	1.110516	0.413262	2.707618
H	2.042645	-1.070640	2.864959
H	4.420236	-1.226721	1.877262
H	5.142430	0.214778	1.158114
H	4.900228	0.110265	2.901547
H	-2.599561	1.023476	-1.730828
H	-1.209518	-1.058525	-1.227791
H	-4.032140	0.571328	1.563048
H	-4.053382	-1.573421	2.770922
H	-2.601739	-3.437319	2.042193
H	-0.220067	-4.827887	-1.952689
H	0.829885	-1.609628	0.673757
H	1.998874	-4.661201	-3.031519
H	3.010356	-1.426593	-0.414980
H	3.624662	-2.957657	-2.271366

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	1.423478
O1	C11	1.349357
O2	C11	1.200160
O3	C23	1.368022
O3	C20	1.357949
N4	C17	1.148422
C5	C7	1.516754
C5	C9	1.511844
C5	C6	1.497719
C5	C8	1.510345
C6	C10	1.472962
C6	C7	1.523214
C6	H29	1.083334
C7	H30	1.084097
C7	C11	1.474817
C8	H33	1.091343
C8	H32	1.086167
C8	H31	1.091375
C9	H34	1.090980
C9	H36	1.089089
C9	H35	1.091142
C10	H37	1.085985
C10	C12	1.336213
C12	C14	1.500068
C12	C13	1.499276
C13	H38	1.092702
C13	H40	1.092871
C13	H39	1.087628
C14	H42	1.089488
C14	H43	1.092798
C14	H41	1.093354
C15	C17	1.463298
C15	H44	1.094540
C15	C16	1.511264
C16	C19	1.385839
C16	C18	1.391111
C18	H45	1.083424
C18	C20	1.386400
C19	H46	1.081890
C19	C21	1.388758
C20	C22	1.390577
C21	C22	1.382233
C21	H47	1.081613
C22	H48	1.081916
C23	C24	1.386407
C23	C25	1.389836
C24	H49	1.082013
C24	C26	1.386553
C25	H50	1.082568
C25	C27	1.385870
C26	C28	1.386481
C26	H51	1.081915
C27	C28	1.387415
C27	H52	1.082022
C28	H53	1.081491

Total SCF energy

	Value	Units
Total Energy	-1210.08049388	Eh
Nuclear Repulsion	2607.40977230	Eh
Electronic Energy	-3817.49026618	Eh
One Electron Energy	-6825.27859488	Eh
Two Electron Energy	3007.78832870	Eh
Potential Energy	-2414.84593116	Eh
Kinetic Energy	1204.76543729	Eh
Virial Ratio	2.00441169
Dispersion correction	-0.029919531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.15540	-26.63124	1.52416
y	9.90151	-10.50738	-0.60587
z	11.11986	-10.43554	0.68431
μ [Debye]			4.51728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08049388	Eh
Final Single Point Energy	-1210.11041341
Nuclear Repulsion	2607.4097723	Eh
Dispersion correction	-0.029919531	Eh

Report data

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