Cyphenothrin_RR_CONF214_water

Title:	Cyphenothrin_RR_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413499
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_CONF214_water
O	-1.134044	1.855525	1.056911
O	-0.504577	2.040359	-1.080416
O	-0.789450	-3.081853	0.449818
N	-3.949501	1.558037	2.751451
C	2.234160	1.191535	0.343058
C	2.299907	2.581544	-0.192644
C	1.126160	2.190701	0.673314
C	1.973739	0.047687	-0.605615
C	3.112394	0.808246	1.508405
C	3.292381	3.568202	0.309839
C	-0.210208	2.037606	0.089466
C	3.046675	4.861079	0.536637
C	1.709678	5.500369	0.320550
C	4.116107	5.782142	1.039077
C	-2.432547	1.488573	0.623907
C	-2.477297	0.095605	0.032460
C	-3.268108	1.543339	1.824745
C	-1.607206	-0.881819	0.496928
C	-3.391330	-0.192486	-0.969658
C	-1.652889	-2.149322	-0.060024
C	-3.440712	-1.474533	-1.499193
C	-2.575431	-2.460056	-1.052137
C	-0.134020	-3.935362	-0.403598
C	0.068289	-5.234560	0.038753
C	0.360108	-3.516339	-1.632977
C	0.773384	-6.123621	-0.759858
C	1.052585	-4.420714	-2.425574
C	1.261528	-5.724836	-1.996558
H	2.058085	2.664138	-1.250120
H	1.130364	2.546693	1.697329
H	1.462462	-0.773964	-0.099720
H	1.381810	0.333969	-1.473002
H	2.924444	-0.339452	-0.977400
H	2.669641	-0.021658	2.061603
H	4.093951	0.484014	1.157091
H	3.262883	1.630169	2.207937
H	4.297972	3.195239	0.484127
H	1.292293	5.852918	1.267312
H	1.808103	6.381815	-0.317658
H	0.981521	4.836048	-0.140709
H	5.059957	5.264440	1.208117
H	4.296878	6.595255	0.331750
H	3.814803	6.252627	1.978379
H	-2.838962	2.213073	-0.089983
H	-0.887626	-0.673434	1.279039
H	-4.058049	0.577262	-1.336884
H	-4.156833	-1.708762	-2.275179
H	-2.622057	-3.455470	-1.474969
H	-0.319011	-5.543927	1.001077
H	0.215595	-2.498655	-1.973788
H	0.932537	-7.136079	-0.412935
H	1.435349	-4.096847	-3.384388
H	1.803080	-6.423384	-2.619984

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	1.350028
O1	C15	1.417130
O2	C11	1.206352
O3	C23	1.373457
O3	C20	1.369336
N4	C17	1.150346
C5	C9	1.508721
C5	C7	1.528092
C5	C8	1.508704
C5	C6	1.491115
C6	C10	1.486939
C6	H29	1.087913
C6	C7	1.510074
C7	H30	1.084138
C7	C11	1.466355
C8	H31	1.091991
C8	H33	1.091760
C8	H32	1.088438
C9	H36	1.089747
C9	H35	1.091788
C9	H34	1.091237
C10	H37	1.086596
C10	C12	1.335417
C12	C14	1.498161
C12	C13	1.497647
C13	H39	1.092677
C13	H38	1.093096
C13	H40	1.088253
C14	H43	1.092899
C14	H41	1.089698
C14	H42	1.092768
C15	C17	1.463958
C15	C16	1.513992
C15	H44	1.095314
C16	C18	1.388577
C16	C19	1.386612
C18	H45	1.083013
C18	C20	1.385224
C19	H46	1.082535
C19	C21	1.387981
C20	C22	1.389938
C21	C22	1.385578
C21	H47	1.081595
C22	H48	1.082502
C23	C24	1.387270
C23	C25	1.389646
C24	C26	1.387576
C24	H49	1.082486
C25	C27	1.387670
C25	H50	1.082921
C26	H51	1.082015
C26	C28	1.388071
C27	H52	1.081999
C27	C28	1.388685
C28	H53	1.081623

Solvation input


CPCM Dielectric	-0.03534970Eh
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	-1210.09163212	Eh
Nuclear Repulsion	2510.06942343	Eh
Electronic Energy	-3720.16105555	Eh
One Electron Energy	-6631.45121660	Eh
Two Electron Energy	2911.29016105	Eh
Potential Energy	-2414.78701014	Eh
Kinetic Energy	1204.69537802	Eh
Virial Ratio	2.00447935
Dispersion correction	-0.027867542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.18588	-26.71920	1.46668
y	15.29804	-15.57794	-0.27990
z	-2.74954	1.45284	-1.29670
μ [Debye]			5.02668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09163212	Eh
Final Single Point Energy	-1210.11949966
CPCM Dielectric	-0.0353497	Eh
Nuclear Repulsion	2510.06942343	Eh
Dispersion correction	-0.027867542	Eh

Report data

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