Cyphenothrin_RR_CONF100_water

Title:	Cyphenothrin_RR_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413553
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_CONF100_water
O	-0.829355	0.827116	1.451851
O	-0.876311	2.418223	-0.116688
O	-1.924617	-3.254024	-1.556182
N	-3.012462	-0.560284	3.497280
C	2.093572	1.445750	-0.512780
C	2.091559	2.754203	0.215920
C	1.222387	1.618862	0.724148
C	1.468524	1.378346	-1.884737
C	3.266530	0.509573	-0.357072
C	3.226724	3.202542	1.046594
C	-0.237592	1.699148	0.611906
C	3.775115	4.419929	0.998206
C	3.290434	5.499643	0.066396
C	4.922867	4.784440	1.888847
C	-2.242849	0.704542	1.343411
C	-2.643294	-0.067497	0.108365
C	-2.656399	-0.005656	2.554811
C	-2.073226	-1.314969	-0.120830
C	-3.549646	0.476715	-0.787582
C	-2.412577	-2.010671	-1.271212
C	-3.893472	-0.242080	-1.924990
C	-3.324433	-1.478351	-2.176435
C	-0.691028	-3.637839	-1.081516
C	0.441708	-2.862236	-1.294546
C	-0.606524	-4.862978	-0.439095
C	1.670734	-3.330339	-0.853790
C	0.631876	-5.322877	-0.011522
C	1.772274	-4.558743	-0.212777
H	1.545400	3.543495	-0.291136
H	1.579810	1.097628	1.605001
H	0.999121	0.406275	-2.054130
H	0.722647	2.150567	-2.060438
H	2.246140	1.501567	-2.641102
H	2.980274	-0.506222	-0.636504
H	4.084497	0.814746	-1.012797
H	3.650851	0.473429	0.661165
H	3.634117	2.479570	1.746784
H	2.267895	5.806957	0.295195
H	3.914951	6.389704	0.136726
H	3.300160	5.178319	-0.976185
H	4.671772	5.640245	2.521165
H	5.218632	3.960612	2.538225
H	5.795169	5.083201	1.301830
H	-2.733783	1.682850	1.354389
H	-1.376638	-1.735563	0.594956
H	-3.981062	1.451703	-0.602246
H	-4.599218	0.172290	-2.632137
H	-3.584318	-2.033114	-3.068896
H	0.373723	-1.906652	-1.800886
H	-1.499436	-5.454239	-0.281485
H	2.555818	-2.730346	-1.020377
H	0.699485	-6.281068	0.486428
H	2.735302	-4.917986	0.124238

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	1.422937
O1	C11	1.347639
O2	C11	1.206599
O3	C23	1.376359
O3	C20	1.365738
N4	C17	1.150061
C5	C7	1.522801
C5	C9	1.508808
C5	C8	1.509137
C5	C6	1.497684
C6	H29	1.085531
C6	C10	1.476356
C6	C7	1.517483
C7	H30	1.084130
C7	C11	1.466487
C8	H31	1.092683
C8	H33	1.091768
C8	H32	1.087901
C9	H36	1.088952
C9	H35	1.091868
C9	H34	1.091725
C10	H37	1.085782
C10	C12	1.336078
C12	C14	1.497813
C12	C13	1.506309
C13	H39	1.089576
C13	H40	1.091017
C13	H38	1.091960
C14	H43	1.093050
C14	H42	1.089890
C14	H41	1.093287
C15	C16	1.510543
C15	H44	1.094634
C15	C17	1.463863
C16	C19	1.385771
C16	C18	1.390573
C18	H45	1.083736
C18	C20	1.386557
C19	H46	1.082160
C19	C21	1.388733
C20	C22	1.390782
C21	H47	1.081590
C21	C22	1.383978
C22	H48	1.082492
C23	C25	1.385933
C23	C24	1.389256
C24	H49	1.083579
C24	C26	1.387044
C25	C27	1.388510
C25	H50	1.082461
C26	H51	1.082181
C26	C28	1.389311
C27	H52	1.081968
C27	C28	1.387412
C28	H53	1.081692

Solvation input


CPCM Dielectric	-0.03681652Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09266379	Eh
Nuclear Repulsion	2519.44498519	Eh
Electronic Energy	-3729.53764898	Eh
One Electron Energy	-6650.08083447	Eh
Two Electron Energy	2920.54318549	Eh
Potential Energy	-2414.78456256	Eh
Kinetic Energy	1204.69189877	Eh
Virial Ratio	2.00448311
Dispersion correction	-0.027124676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.84292	-31.10150	1.74142
y	20.88559	-20.29832	0.58727
z	-5.29375	4.07922	-1.21453
μ [Debye]			5.59918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09266379	Eh
Final Single Point Energy	-1210.11978847
CPCM Dielectric	-0.03681652	Eh
Nuclear Repulsion	2519.44498519	Eh
Dispersion correction	-0.027124676	Eh

Report data

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