Cyphenothrin_RR_CONF14_water

Title:	Cyphenothrin_RR_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413530
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_CONF14_water
O	-1.559619	1.851523	-1.202673
O	-1.126907	1.572070	0.971534
O	-1.030790	-3.119724	-0.810956
N	-4.183183	2.946501	0.670253
C	1.635063	2.915263	0.257314
C	1.792650	1.432547	0.188026
C	0.651383	2.092010	-0.560925
C	1.222111	3.546322	1.562827
C	2.568678	3.777870	-0.555193
C	2.862922	0.758853	-0.590823
C	-0.724819	1.821502	-0.137877
C	4.054976	0.421960	-0.093283
C	4.473486	0.729386	1.310132
C	5.058226	-0.328792	-0.912173
C	-2.889969	1.419122	-1.015276
C	-3.012744	-0.056674	-0.682582
C	-3.589824	2.259085	-0.035696
C	-1.946799	-0.913564	-0.906898
C	-4.221061	-0.559895	-0.213406
C	-2.081609	-2.261569	-0.606571
C	-4.350132	-1.915489	0.042623
C	-3.276365	-2.776150	-0.135744
C	0.165182	-2.860595	-0.188345
C	1.308558	-3.340835	-0.813522
C	0.248349	-2.199387	1.031387
C	2.541709	-3.173256	-0.201952
C	1.491722	-2.034453	1.627143
C	2.640428	-2.522384	1.020599
H	1.482006	0.913259	1.091864
H	0.777943	2.171390	-1.634872
H	0.691099	2.862849	2.221200
H	2.113138	3.883974	2.095608
H	0.590515	4.421051	1.397792
H	2.131273	4.762954	-0.724522
H	3.511056	3.919934	-0.022641
H	2.798892	3.343648	-1.527148
H	2.637513	0.502522	-1.621783
H	3.722813	1.283474	1.871760
H	4.693911	-0.190441	1.858477
H	5.395040	1.316854	1.315455
H	6.000053	0.220761	-0.985956
H	5.297139	-1.288662	-0.445561
H	4.699727	-0.526030	-1.922284
H	-3.376357	1.606756	-1.976514
H	-1.005885	-0.562811	-1.311765
H	-5.066395	0.095975	-0.047441
H	-5.291622	-2.303881	0.405796
H	-3.367146	-3.830873	0.088072
H	1.230458	-3.846789	-1.767364
H	-0.637437	-1.822424	1.526367
H	3.431416	-3.547462	-0.691497
H	1.555374	-1.523667	2.578925
H	3.605130	-2.389361	1.491597

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	1.353360
O1	C15	1.411354
O2	C11	1.206103
O3	C23	1.373004
O3	C20	1.372015
N4	C17	1.150209
C5	C9	1.508607
C5	C6	1.492676
C5	C8	1.507690
C5	C7	1.521475
C6	C10	1.485245
C6	H29	1.087696
C6	C7	1.516018
C7	C11	1.464949
C7	H30	1.084288
C8	H33	1.091467
C8	H31	1.087458
C8	H32	1.091693
C9	H36	1.089148
C9	H34	1.091048
C9	H35	1.091728
C10	H37	1.085999
C10	C12	1.334929
C12	C14	1.496903
C12	C13	1.496407
C13	H38	1.089013
C13	H40	1.092890
C13	H39	1.093321
C14	H41	1.092928
C14	H42	1.093689
C14	H43	1.089839
C15	C17	1.467962
C15	H44	1.093507
C15	C16	1.517805
C16	C18	1.385935
C16	C19	1.390463
C18	H45	1.082711
C18	C20	1.387619
C19	H46	1.082728
C19	C21	1.385585
C20	C22	1.383443
C21	C22	1.387634
C21	H47	1.081271
C22	H48	1.082024
C23	C25	1.389913
C23	C24	1.388807
C24	H49	1.082545
C24	C26	1.386637
C25	H50	1.082462
C25	C27	1.388562
C26	C28	1.388528
C26	H51	1.082249
C27	H52	1.082055
C27	C28	1.387623
C28	H53	1.081751

Solvation input


CPCM Dielectric	-0.03901627Eh
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	-1210.09084041	Eh
Nuclear Repulsion	2632.44998085	Eh
Electronic Energy	-3842.54082125	Eh
One Electron Energy	-6876.83668108	Eh
Two Electron Energy	3034.29585983	Eh
Potential Energy	-2414.80362232	Eh
Kinetic Energy	1204.71278191	Eh
Virial Ratio	2.00446418
Dispersion correction	-0.032099658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.25394	-33.39167	1.86227
y	8.25633	-8.86960	-0.61327
z	3.75895	-5.19726	-1.43830
μ [Debye]			6.18073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09084041	Eh
Final Single Point Energy	-1210.12294007
CPCM Dielectric	-0.03901627	Eh
Nuclear Repulsion	2632.44998085	Eh
Dispersion correction	-0.032099658	Eh

Report data

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