Cyphenothrin_RR_CONF119_water

Title:	Cyphenothrin_RR_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420358
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_CONF119_water
O	-1.101849	1.986231	-0.534514
O	0.601732	0.547416	-0.697971
O	-2.164567	-3.754954	-0.161744
N	-4.062782	2.391542	-1.921121
C	1.513669	2.230465	1.828984
C	2.375472	2.556633	0.648034
C	0.876080	2.609781	0.496211
C	1.462489	0.806542	2.322908
C	1.371189	3.250702	2.929757
C	3.146186	3.823221	0.565278
C	0.166719	1.599451	-0.298484
C	4.446265	3.947398	0.845738
C	5.310345	2.811648	1.299965
C	5.144818	5.267152	0.723533
C	-1.942788	1.046565	-1.194209
C	-2.325878	-0.096924	-0.284533
C	-3.124845	1.812955	-1.591703
C	-2.063662	-1.398334	-0.682786
C	-2.906134	0.165805	0.951309
C	-2.369585	-2.445631	0.177199
C	-3.223703	-0.891196	1.788498
C	-2.948915	-2.197986	1.412559
C	-1.046453	-4.128395	-0.866446
C	0.196989	-3.540794	-0.666392
C	-1.199270	-5.179727	-1.759525
C	1.288343	-4.012342	-1.382872
C	-0.096210	-5.647467	-2.458917
C	1.150050	-5.062872	-2.280065
H	2.845624	1.690789	0.190499
H	0.424044	3.595615	0.476590
H	0.480716	0.567039	2.736430
H	1.692805	0.074389	1.551816
H	2.194862	0.675116	3.121600
H	0.457144	3.074831	3.499635
H	2.212144	3.180409	3.622763
H	1.337573	4.272379	2.553029
H	2.598581	4.709423	0.257485
H	6.129861	2.642352	0.596843
H	5.775146	3.047373	2.260550
H	4.768165	1.874665	1.416378
H	5.580542	5.568819	1.679361
H	5.973365	5.207904	0.013051
H	4.473562	6.059296	0.392697
H	-1.476515	0.668201	-2.109437
H	-1.619055	-1.585363	-1.652609
H	-3.112513	1.182623	1.261235
H	-3.679457	-0.699326	2.750403
H	-3.185527	-3.022297	2.072813
H	0.325233	-2.725647	0.034745
H	-2.173698	-5.629661	-1.901474
H	2.256230	-3.553283	-1.230226
H	-0.217977	-6.468539	-3.153053
H	2.006851	-5.424089	-2.832693

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	1.347061
O1	C15	1.423147
O2	C11	1.206484
O3	C20	1.367933
O3	C23	1.373405
N4	C17	1.150220
C5	C7	1.525347
C5	C8	1.508024
C5	C6	1.497910
C5	C9	1.507609
C6	C7	1.507996
C6	H29	1.086309
C6	C10	1.484956
C7	H30	1.084707
C7	C11	1.468162
C8	H31	1.091898
C8	H33	1.091582
C8	H32	1.087969
C9	H35	1.091972
C9	H36	1.089439
C9	H34	1.091407
C10	C12	1.335771
C10	H37	1.086260
C12	C13	1.497626
C12	C14	1.498219
C13	H38	1.093000
C13	H39	1.092854
C13	H40	1.088783
C14	H43	1.089738
C14	H42	1.093062
C14	H41	1.092916
C15	C16	1.510575
C15	H44	1.094629
C15	C17	1.463767
C16	C19	1.390334
C16	C18	1.386013
C18	C20	1.389242
C18	H45	1.083149
C19	C21	1.385275
C19	H46	1.082851
C20	C22	1.386746
C21	H47	1.081567
C21	C22	1.387277
C22	H48	1.082317
C23	C25	1.387891
C23	C24	1.389764
C24	H49	1.082822
C24	C26	1.388076
C25	H50	1.082636
C25	C27	1.387325
C26	C28	1.388414
C26	H51	1.082054
C27	H52	1.082040
C27	C28	1.388129
C28	H53	1.081658

Solvation input


CPCM Dielectric	-0.03490556Eh
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	-1210.09260412	Eh
Nuclear Repulsion	2474.82996370	Eh
Electronic Energy	-3684.92256782	Eh
One Electron Energy	-6561.07594642	Eh
Two Electron Energy	2876.15337860	Eh
Potential Energy	-2414.78592221	Eh
Kinetic Energy	1204.69331809	Eh
Virial Ratio	2.00448188
Dispersion correction	-0.026249970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.82067	-31.88846	1.93221
y	17.74293	-17.77636	-0.03343
z	16.56060	-15.27818	1.28242
μ [Debye]			5.89520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09260412	Eh
Final Single Point Energy	-1210.11885409
CPCM Dielectric	-0.03490556	Eh
Nuclear Repulsion	2474.8299637	Eh
Dispersion correction	-0.026249970	Eh

Report data

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