Cyphenothrin_RS_CONF45_water

Title:	Cyphenothrin_RS_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420114
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF45_water
O	-4.460542	1.599007	-1.336072
O	-1.160794	-0.671469	-0.382672
O	-0.950152	-1.046977	1.804989
O	3.870489	-0.619921	0.082440
N	-1.110395	-2.307409	-3.235713
C	-2.515607	1.872385	0.160279
C	-1.095374	2.304969	0.260099
C	-1.573970	1.121249	1.094532
C	-3.108217	1.239038	-1.059299
C	-4.177347	0.242541	-0.981487
C	-0.125471	2.145506	-0.885102
C	-0.829938	3.556482	1.064434
C	-1.195743	-0.285171	0.899784
C	-4.348619	-0.753535	-2.094962
C	-4.703781	-0.213664	0.352174
C	-0.781526	-2.008143	-0.659783
C	0.660810	-2.315379	-0.316639
C	-0.984155	-2.162831	-2.101662
C	1.609104	-1.305759	-0.333774
C	1.020112	-3.617335	0.003695
C	2.912323	-1.597649	0.040488
C	2.340841	-3.902794	0.314996
C	3.291532	-2.893360	0.355184
C	3.547556	0.601451	0.626487
C	4.131580	1.719762	0.050942
C	2.715932	0.722770	1.734917
C	3.888748	2.972736	0.597226
C	2.477591	1.982593	2.264278
C	3.060255	3.111000	1.701691
H	-3.225879	2.487507	0.703591
H	-1.703823	1.335799	2.148404
H	-2.475530	1.222553	-1.945049
H	-0.317824	1.294540	-1.532171
H	-0.159274	3.040357	-1.509175
H	0.894625	2.053502	-0.505447
H	0.180808	3.549152	1.474994
H	-1.529310	3.665556	1.893901
H	-0.924892	4.439185	0.429248
H	-3.880723	-0.418248	-3.021146
H	-5.408209	-0.932843	-2.290633
H	-3.902548	-1.709885	-1.818298
H	-4.627113	0.552228	1.122335
H	-4.149898	-1.090182	0.691473
H	-5.752755	-0.504114	0.269494
H	-1.444905	-2.718273	-0.154045
H	1.341272	-0.293843	-0.610404
H	0.273009	-4.400897	0.015770
H	2.628560	-4.915798	0.561305
H	4.314675	-3.107665	0.635542
H	4.774480	1.610282	-0.813121
H	2.256021	-0.146313	2.188087
H	4.346528	3.844354	0.148354
H	1.833189	2.077621	3.128367
H	2.869440	4.089226	2.122150

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	C9	1.426522
O1	C10	1.430360
O2	C16	1.416803
O2	C13	1.339829
O3	C13	1.208329
O4	C24	1.375508
O4	C21	1.369596
N5	C18	1.150179
C6	C7	1.488004
C6	C9	1.496558
C6	C8	1.524373
C6	H30	1.085380
C7	C8	1.525295
C7	C12	1.511190
C7	C11	1.509180
C8	H31	1.083300
C8	C13	1.469353
C9	C10	1.463591
C9	H32	1.088631
C10	C15	1.504629
C10	C14	1.503771
C11	H33	1.086205
C11	H34	1.091498
C11	H35	1.092336
C12	H38	1.091624
C12	H37	1.090428
C12	H36	1.090972
C14	H39	1.090487
C14	H40	1.092323
C14	H41	1.090930
C15	H42	1.088860
C15	H43	1.090960
C15	H44	1.091579
C16	H45	1.095503
C16	C18	1.464241
C16	C17	1.514092
C17	C20	1.388093
C17	C19	1.385239
C19	H46	1.082697
C19	C21	1.386958
C20	H47	1.082718
C20	C22	1.386622
C21	C23	1.386254
C22	C23	1.387222
C22	H48	1.081493
C23	H49	1.082289
C24	C26	1.391019
C24	C25	1.386707
C25	C27	1.388286
C25	H50	1.082548
C26	C28	1.387149
C26	H51	1.082676
C27	C29	1.387574
C27	H52	1.082020
C28	C29	1.388994
C28	H53	1.082097
C29	H54	1.081722

Solvation input


CPCM Dielectric	-0.04478507Eh
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	-1285.31477566	Eh
Nuclear Repulsion	2859.03829760	Eh
Electronic Energy	-4144.35307325	Eh
One Electron Energy	-7431.24825862	Eh
Two Electron Energy	3286.89518537	Eh
Potential Energy	-2564.98589174	Eh
Kinetic Energy	1279.67111609	Eh
Virial Ratio	2.00441024
Dispersion correction	-0.035241298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10380	13.55064	0.44683
y	13.98330	-13.66196	0.32133
z	3.24235	-1.76470	1.47765
μ [Debye]			4.00796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31477566	Eh
Final Single Point Energy	-1285.35001696
CPCM Dielectric	-0.04478507	Eh
Nuclear Repulsion	2859.0382976	Eh
Dispersion correction	-0.035241298	Eh

Report data

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