Cyphenothrin_RS_CONF28_water

Title:	Cyphenothrin_RS_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413309
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF28_water
O	-2.222765	3.100807	-1.628666
O	-1.705765	-1.703945	0.743482
O	-1.187909	0.396562	1.321742
O	3.262892	-0.366486	-1.436668
N	-0.932224	-4.432045	2.437848
C	-3.452210	1.310329	-0.433836
C	-4.214183	0.941858	0.789459
C	-3.244608	-0.066590	0.184507
C	-2.351393	2.323425	-0.439383
C	-1.167420	2.194533	-1.289347
C	-3.940502	1.588466	2.124326
C	-5.670978	0.589086	0.602509
C	-1.956748	-0.381121	0.811166
C	0.120720	2.835426	-0.852159
C	-0.998577	1.019795	-2.214470
C	-0.448628	-2.161791	1.239618
C	0.548742	-2.294658	0.115715
C	-0.723135	-3.441347	1.892822
C	1.462724	-1.264525	-0.079047
C	0.514238	-3.384866	-0.743875
C	2.358278	-1.342475	-1.137724
C	1.413981	-3.446095	-1.797744
C	2.338026	-2.434807	-1.997119
C	3.647767	0.564533	-0.500599
C	4.121542	0.190826	0.750185
C	3.613882	1.896837	-0.882009
C	4.551200	1.174086	1.629745
C	4.057527	2.869256	0.003791
C	4.521339	2.513343	1.262360
H	-4.010650	1.270052	-1.363566
H	-3.701753	-0.897917	-0.337938
H	-2.241736	2.910289	0.470745
H	-2.905281	1.874809	2.286752
H	-4.548615	2.489234	2.221452
H	-4.226456	0.912726	2.931895
H	-6.008316	-0.099276	1.379091
H	-5.856081	0.121083	-0.364817
H	-6.288206	1.487227	0.662395
H	0.685651	3.205441	-1.709784
H	0.745019	2.101969	-0.340425
H	-0.047884	3.667456	-0.168028
H	-0.395453	0.245592	-1.737223
H	-0.470463	1.325023	-3.119926
H	-1.946556	0.573910	-2.512138
H	-0.060462	-1.491590	2.011482
H	1.463530	-0.415965	0.592869
H	-0.198085	-4.187111	-0.597140
H	1.401995	-4.294802	-2.468068
H	3.042679	-2.487121	-2.817288
H	4.157934	-0.851952	1.039447
H	3.247898	2.168980	-1.863741
H	4.916293	0.887067	2.606984
H	4.035255	3.909088	-0.294504
H	4.862085	3.273886	1.951928

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	C10	1.431860
O1	C9	1.426626
O2	C13	1.348123
O2	C16	1.426943
O3	C13	1.206894
O4	C24	1.375191
O4	C21	1.363909
N5	C18	1.149893
C6	C7	1.487557
C6	C9	1.496059
C6	H30	1.085300
C6	C8	1.523599
C7	C11	1.508268
C7	C8	1.524142
C7	C12	1.510513
C8	H31	1.083067
C8	C13	1.466361
C9	C10	1.463162
C9	H32	1.088470
C10	C15	1.504782
C10	C14	1.503723
C11	H35	1.091129
C11	H33	1.086304
C11	H34	1.091154
C12	H37	1.090417
C12	H36	1.091201
C12	H38	1.091428
C14	H41	1.090292
C14	H39	1.091595
C14	H40	1.090679
C15	H43	1.091750
C15	H44	1.089075
C15	H42	1.091290
C16	C18	1.462632
C16	H45	1.093442
C16	C17	1.508495
C17	C20	1.388754
C17	C19	1.390852
C19	H46	1.082370
C19	C21	1.388845
C20	H47	1.082835
C20	C22	1.387057
C21	C23	1.390021
C22	C23	1.384310
C22	H48	1.081564
C23	H49	1.082566
C24	C26	1.386238
C24	C25	1.388733
C25	H50	1.082766
C25	C27	1.387455
C26	H51	1.082499
C26	C28	1.388186
C27	H52	1.081975
C27	C29	1.389055
C28	C29	1.387729
C28	H53	1.082001
C29	H54	1.081683

Solvation input


CPCM Dielectric	-0.03929468Eh
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	-1285.31759709	Eh
Nuclear Repulsion	2787.19924506	Eh
Electronic Energy	-4072.51684214	Eh
One Electron Energy	-7288.11908485	Eh
Two Electron Energy	3215.60224271	Eh
Potential Energy	-2564.98164287	Eh
Kinetic Energy	1279.66404578	Eh
Virial Ratio	2.00441800
Dispersion correction	-0.031605182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.73951	13.87903	0.13952
y	16.59273	-16.09946	0.49327
z	-1.74916	1.48665	-0.26251
μ [Debye]			1.46389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31759709	Eh
Final Single Point Energy	-1285.34920227
CPCM Dielectric	-0.03929468	Eh
Nuclear Repulsion	2787.19924506	Eh
Dispersion correction	-0.031605182	Eh

Report data

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