Cyphenothrin_RR_CONF158_water

Title:	Cyphenothrin_RR_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420340
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_CONF158_water
O	-1.538612	2.050060	0.902712
O	-0.699429	2.125590	-1.168258
O	-1.062424	-2.920017	0.660037
N	-4.515408	1.798410	2.313622
C	1.886138	1.437344	0.563601
C	1.982774	2.808036	-0.033997
C	0.739709	2.433865	0.726080
C	1.748277	0.245471	-0.351067
C	2.665930	1.135535	1.818197
C	2.883890	3.847017	0.531173
C	-0.528135	2.206240	0.022603
C	4.154223	4.029128	0.161572
C	4.836580	3.191253	-0.874757
C	5.001687	5.101763	0.774709
C	-2.779534	1.620881	0.368463
C	-2.734371	0.194688	-0.134846
C	-3.734282	1.727647	1.472654
C	-1.910215	-0.735794	0.484857
C	-3.519845	-0.170384	-1.217246
C	-1.871049	-2.032540	0.000496
C	-3.485918	-1.480194	-1.675343
C	-2.663101	-2.419053	-1.074359
C	-0.252851	-3.760568	-0.063746
C	-0.047291	-5.031924	0.452899
C	0.381836	-3.355955	-1.232151
C	0.801661	-5.907421	-0.208717
C	1.219315	-4.247344	-1.888258
C	1.431884	-5.523904	-1.384698
H	1.862568	2.829629	-1.114053
H	0.633899	2.838388	1.727067
H	2.740063	-0.141856	-0.592765
H	1.194275	-0.560660	0.134522
H	1.254836	0.476730	-1.293051
H	3.694117	0.864754	1.568574
H	2.703029	1.982678	2.501831
H	2.221866	0.293699	2.352156
H	2.469539	4.492145	1.300603
H	5.183141	3.810143	-1.706420
H	5.726577	2.714350	-0.456589
H	4.200025	2.407653	-1.282779
H	5.884555	4.673395	1.255827
H	5.371595	5.793452	0.013523
H	4.457948	5.680422	1.521117
H	-3.127110	2.288042	-0.427540
H	-1.289332	-0.467628	1.330905
H	-4.151441	0.562511	-1.702839
H	-4.101477	-1.772371	-2.515299
H	-2.639503	-3.437225	-1.441250
H	-0.546346	-5.331125	1.365807
H	0.234600	-2.359773	-1.630531
H	0.960337	-6.898641	0.195231
H	1.712624	-3.934080	-2.799028
H	2.086992	-6.211743	-1.902076

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	1.417570
O1	C11	1.349091
O2	C11	1.205818
O3	C20	1.369848
O3	C23	1.373243
N4	C17	1.149953
C5	C8	1.508703
C5	C9	1.507705
C5	C6	1.498419
C5	C7	1.527663
C6	H29	1.086939
C6	C10	1.486912
C6	C7	1.504304
C7	H30	1.084809
C7	C11	1.467693
C8	H32	1.092045
C8	H31	1.091824
C8	H33	1.088255
C9	H35	1.089212
C9	H34	1.092155
C9	H36	1.091326
C10	C12	1.335483
C10	H37	1.086232
C12	C14	1.498225
C12	C13	1.497205
C13	H40	1.088905
C13	H38	1.093066
C13	H39	1.092884
C14	H43	1.089781
C14	H41	1.092900
C14	H42	1.093009
C15	C17	1.463619
C15	C16	1.513072
C15	H44	1.095232
C16	C19	1.386303
C16	C18	1.388907
C18	H45	1.083146
C18	C20	1.384807
C19	H46	1.082520
C19	C21	1.388022
C20	C22	1.389983
C21	H47	1.081576
C21	C22	1.385520
C22	H48	1.082516
C23	C24	1.387632
C23	C25	1.389860
C24	C26	1.387426
C24	H49	1.082579
C25	H50	1.082942
C25	C27	1.387956
C26	H51	1.082067
C26	C28	1.388235
C27	H52	1.082123
C27	C28	1.388655
C28	H53	1.081651

Solvation input


CPCM Dielectric	-0.03610775Eh
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	-1210.09202353	Eh
Nuclear Repulsion	2503.80239076	Eh
Electronic Energy	-3713.89441429	Eh
One Electron Energy	-6618.86358821	Eh
Two Electron Energy	2904.96917392	Eh
Potential Energy	-2414.78860867	Eh
Kinetic Energy	1204.69658514	Eh
Virial Ratio	2.00447867
Dispersion correction	-0.027923372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.42207	-34.45570	1.96637
y	9.98709	-10.58245	-0.59536
z	-3.47626	2.23839	-1.23788
μ [Debye]			6.09682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09202353	Eh
Final Single Point Energy	-1210.11994691
CPCM Dielectric	-0.03610775	Eh
Nuclear Repulsion	2503.80239076	Eh
Dispersion correction	-0.027923372	Eh

Report data

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