Cyphenothrin_RR_CONF13_water

Title:	Cyphenothrin_RR_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458831
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF13_water
O	-1.340470	1.550366	-1.261481
O	-1.157034	1.794975	0.950395
O	-1.316139	-3.476810	-0.483707
N	-4.093213	3.127395	-0.082886
C	1.459117	3.355065	0.079724
C	1.824494	2.006829	0.614451
C	0.758297	2.115931	-0.461152
C	0.728155	4.311870	0.988399
C	2.382175	4.052299	-0.889674
C	3.088759	1.323965	0.277926
C	-0.638103	1.812180	-0.138594
C	3.898524	0.688507	1.130826
C	3.665820	0.568109	2.605417
C	5.132296	-0.005564	0.638300
C	-2.696314	1.167460	-1.108828
C	-2.861990	-0.160021	-0.399510
C	-3.469643	2.254201	-0.496978
C	-2.001677	-1.190666	-0.757195
C	-3.861177	-0.378835	0.538827
C	-2.131641	-2.428558	-0.145611
C	-3.996761	-1.633079	1.116835
C	-3.128681	-2.661782	0.789835
C	0.042004	-3.282481	-0.547407
C	0.738909	-4.023580	-1.491476
C	0.712808	-2.433267	0.324337
C	2.120495	-3.913332	-1.561255
C	2.093806	-2.331233	0.238553
C	2.804569	-3.064476	-0.701664
H	1.429710	1.806817	1.604759
H	1.057535	1.830329	-1.463181
H	0.154398	3.815010	1.767689
H	1.451789	4.961511	1.484049
H	0.049137	4.951356	0.421192
H	3.183238	4.561041	-0.350269
H	2.841067	3.371666	-1.605110
H	1.835339	4.806770	-1.457663
H	3.368428	1.331072	-0.771396
H	3.529121	-0.479648	2.886089
H	4.538668	0.920691	3.159361
H	2.802262	1.122955	2.964706
H	6.029322	0.403324	1.110248
H	5.107898	-1.068333	0.895328
H	5.249794	0.077324	-0.441806
H	-3.066476	1.070757	-2.133200
H	-1.232152	-1.035873	-1.503730
H	-4.538566	0.414036	0.828127
H	-4.776220	-1.804361	1.846799
H	-3.222776	-3.635228	1.253295
H	0.203994	-4.683564	-2.162470
H	0.176807	-1.859743	1.069820
H	2.660970	-4.492484	-2.298366
H	2.614490	-1.676275	0.923784
H	3.881445	-2.977128	-0.759843

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	1.417121
O1	C11	1.350089
O2	C11	1.206434
O3	C20	1.370469
O3	C23	1.373453
N4	C17	1.150122
C5	C7	1.522875
C5	C6	1.495718
C5	C9	1.509273
C5	C8	1.508467
C6	C7	1.518421
C6	C10	1.475777
C6	H29	1.084698
C7	H30	1.084054
C7	C11	1.465006
C8	H33	1.091665
C8	H31	1.087823
C8	H32	1.091489
C9	H35	1.088895
C9	H36	1.091269
C9	H34	1.091548
C10	H37	1.085975
C10	C12	1.336774
C12	C14	1.498836
C12	C13	1.497687
C13	H39	1.092260
C13	H38	1.093279
C13	H40	1.087509
C14	H41	1.092968
C14	H42	1.093680
C14	H43	1.089635
C15	H44	1.093485
C15	C17	1.467448
C15	C16	1.514195
C16	C19	1.388067
C16	C18	1.389355
C18	C20	1.386832
C18	H45	1.083256
C19	H46	1.082218
C19	C21	1.387661
C20	C22	1.386918
C21	C22	1.385179
C21	H47	1.081546
C22	H48	1.082241
C23	C24	1.387865
C23	C25	1.389633
C24	H49	1.082564
C24	C26	1.387733
C25	H50	1.082576
C25	C27	1.387417
C26	C28	1.388312
C26	H51	1.082064
C27	C28	1.388106
C27	H52	1.081491
C28	H53	1.081978

Solvation input


CPCM Dielectric	-0.03818118Eh
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	-1210.09302444	Eh
Nuclear Repulsion	2581.86496230	Eh
Electronic Energy	-3791.95798674	Eh
One Electron Energy	-6775.30843001	Eh
Two Electron Energy	2983.35044327	Eh
Potential Energy	-2414.80088365	Eh
Kinetic Energy	1204.70785921	Eh
Virial Ratio	2.00447010
Dispersion correction	-0.028899879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.23462	-31.20742	2.02720
y	10.56625	-11.49769	-0.93143
z	6.73244	-7.82555	-1.09311
μ [Debye]			6.31471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09302444	Eh
Final Single Point Energy	-1210.12192432
CPCM Dielectric	-0.03818118	Eh
Nuclear Repulsion	2581.8649623	Eh
Dispersion correction	-0.028899879	Eh

Report data

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