Cyphenothrin_RR_CONF831_water

Title:	Cyphenothrin_RR_CONF831_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413438
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_CONF831_water
O	-0.637136	1.645492	-0.247422
O	-1.157714	3.546191	0.800557
O	0.024972	-3.279645	-0.754033
N	-1.952979	0.844153	2.767343
C	1.319802	4.691563	-0.787448
C	1.733590	4.315645	0.589565
C	0.981529	3.302608	-0.259565
C	0.239125	5.726463	-0.976330
C	2.355939	4.710670	-1.884467
C	3.145549	4.046625	0.963751
C	-0.364742	2.903322	0.153892
C	3.538890	3.065148	1.779500
C	2.593291	2.083724	2.403117
C	4.983415	2.859270	2.116041
C	-1.875262	1.084960	0.160049
C	-1.989607	-0.286755	-0.455477
C	-1.915370	0.975762	1.624948
C	-0.952205	-1.199153	-0.299179
C	-3.132949	-0.633128	-1.158995
C	-1.059068	-2.454248	-0.874128
C	-3.229668	-1.900409	-1.719310
C	-2.197349	-2.814176	-1.589199
C	-0.154127	-4.631191	-0.580882
C	0.695439	-5.475569	-1.279950
C	-1.097626	-5.139928	0.302853
C	0.601781	-6.846865	-1.087782
C	-1.186867	-6.513652	0.476268
C	-0.341453	-7.371606	-0.214995
H	1.121902	4.755759	1.374314
H	1.577108	2.498779	-0.676082
H	-0.446262	5.790003	-0.134089
H	0.699270	6.709183	-1.096739
H	-0.343922	5.524855	-1.876784
H	1.882802	4.575748	-2.858531
H	2.876277	5.670114	-1.900568
H	3.104556	3.927040	-1.768936
H	3.896549	4.715399	0.552244
H	2.830409	1.939851	3.459322
H	1.549315	2.384168	2.336891
H	2.689113	1.102652	1.929447
H	5.631771	3.567710	1.601194
H	5.152697	2.962268	3.190658
H	5.304905	1.849171	1.849371
H	-2.717196	1.708692	-0.154357
H	-0.060540	-0.942832	0.260905
H	-3.939942	0.078761	-1.274550
H	-4.115131	-2.176110	-2.275870
H	-2.279178	-3.791143	-2.047906
H	1.427271	-5.062032	-1.962188
H	-1.752928	-4.478960	0.856065
H	1.267580	-7.505307	-1.629988
H	-1.921002	-6.912711	1.163743
H	-0.415188	-8.441114	-0.071077

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	1.418867
O1	C11	1.348105
O2	C11	1.208412
O3	C20	1.367789
O3	C23	1.374312
N4	C17	1.150566
C5	C7	1.523905
C5	C6	1.486169
C5	C9	1.509104
C5	C8	1.508164
C6	C7	1.520809
C6	C10	1.485266
C6	H29	1.087977
C7	H30	1.083671
C7	C11	1.463838
C8	H32	1.091774
C8	H31	1.087733
C8	H33	1.091516
C9	H35	1.091579
C9	H36	1.089886
C9	H34	1.091267
C10	H37	1.086553
C10	C12	1.335463
C12	C14	1.497430
C12	C13	1.498749
C13	H38	1.092013
C13	H39	1.088365
C13	H40	1.093640
C14	H43	1.093055
C14	H42	1.092734
C14	H41	1.089642
C15	C17	1.469511
C15	C16	1.507829
C15	H44	1.093959
C16	C19	1.386414
C16	C18	1.390360
C18	H45	1.083726
C18	C20	1.384648
C19	H46	1.082302
C19	C21	1.388996
C20	C22	1.391603
C21	C22	1.384768
C21	H47	1.081580
C22	H48	1.082392
C23	C25	1.389241
C23	C24	1.386879
C24	H49	1.082608
C24	C26	1.387859
C25	C27	1.387499
C25	H50	1.082748
C26	H51	1.082045
C26	C28	1.388092
C27	H52	1.082046
C27	C28	1.388760
C28	H53	1.081664

Solvation input


CPCM Dielectric	-0.03697504Eh
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	-1210.09277556	Eh
Nuclear Repulsion	2420.55509264	Eh
Electronic Energy	-3630.64786820	Eh
One Electron Energy	-6452.78858274	Eh
Two Electron Energy	2822.14071455	Eh
Potential Energy	-2414.79022198	Eh
Kinetic Energy	1204.69744642	Eh
Virial Ratio	2.00447858
Dispersion correction	-0.024983186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.56844	-21.12262	0.44581
y	19.40909	-20.29783	-0.88874
z	-1.26924	-1.08199	-2.35124
μ [Debye]			6.48877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09277556	Eh
Final Single Point Energy	-1210.11775875
CPCM Dielectric	-0.03697504	Eh
Nuclear Repulsion	2420.55509264	Eh
Dispersion correction	-0.024983186	Eh

Report data

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