Cyphenothrin_RS_CONF36_water

Title:	Cyphenothrin_RS_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459058
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF36_water
O	-2.626617	3.231851	-0.779959
O	-1.851361	-1.989685	0.130545
O	-2.522458	-0.337858	1.474532
O	2.773313	-0.110574	-0.944629
N	-0.172737	-4.805996	0.405847
C	-3.631258	0.976016	-1.035352
C	-4.776858	0.117343	-0.632436
C	-3.393233	-0.506161	-0.757377
C	-3.023693	2.015139	-0.148846
C	-1.609309	2.376828	-0.247171
C	-5.459522	0.273742	0.703152
C	-5.734994	-0.288350	-1.727929
C	-2.583642	-0.892639	0.404535
C	-0.896774	2.890722	0.972625
C	-0.717258	1.712562	-1.260746
C	-0.933983	-2.414967	1.135558
C	0.255132	-1.490722	1.249815
C	-0.513071	-3.750881	0.711628
C	1.048243	-1.256557	0.134325
C	0.522716	-0.848603	2.450020
C	2.095359	-0.350709	0.216516
C	1.579909	0.046480	2.520301
C	2.362762	0.314114	1.407885
C	4.087971	0.287232	-0.929525
C	5.036642	-0.327322	-0.122133
C	4.450508	1.289941	-1.816426
C	6.359028	0.084916	-0.201861
C	5.779572	1.681409	-1.895802
C	6.737374	1.086749	-1.086369
H	-3.572498	1.217166	-2.091746
H	-3.240021	-1.128399	-1.630534
H	-3.509977	2.171727	0.811577
H	-5.936452	-0.664023	0.992033
H	-4.805224	0.573247	1.516329
H	-6.244070	1.027669	0.620131
H	-6.520843	0.460817	-1.839655
H	-6.213254	-1.240821	-1.494284
H	-5.234198	-0.391807	-2.691149
H	-1.584976	3.337331	1.690645
H	-0.147371	3.637277	0.703028
H	-0.377680	2.069771	1.470638
H	0.126153	2.358520	-1.512214
H	-1.237869	1.464045	-2.184218
H	-0.307891	0.790587	-0.847870
H	-1.428720	-2.518529	2.106659
H	0.848980	-1.754896	-0.807815
H	-0.094805	-1.035901	3.318552
H	1.787675	0.561291	3.448523
H	3.164710	1.037310	1.476706
H	4.755838	-1.118874	0.561029
H	3.699759	1.753163	-2.444006
H	7.098755	-0.388885	0.429975
H	6.062631	2.460022	-2.591746
H	7.771286	1.398980	-1.145976

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	1.431727
O1	C9	1.427011
O2	C13	1.347151
O2	C16	1.425657
O3	C13	1.206822
O4	C24	1.373610
O4	C21	1.365849
N5	C18	1.150042
C6	H30	1.085161
C6	C9	1.494926
C6	C7	1.487300
C6	C8	1.526687
C7	C11	1.508074
C7	C8	1.522756
C7	C12	1.510866
C8	H31	1.083078
C8	C13	1.467938
C9	C10	1.463205
C9	H32	1.087844
C10	C14	1.503228
C10	C15	1.504772
C11	H35	1.091244
C11	H34	1.085848
C11	H33	1.091017
C12	H38	1.090547
C12	H37	1.091111
C12	H36	1.091463
C14	H41	1.091529
C14	H39	1.090245
C14	H40	1.091619
C15	H43	1.088851
C15	H42	1.091714
C15	H44	1.089994
C16	H45	1.094773
C16	C18	1.463403
C16	C17	1.510390
C17	C20	1.387231
C17	C19	1.388588
C19	C21	1.387000
C19	H46	1.084286
C20	C22	1.387000
C20	H47	1.082017
C21	C23	1.390271
C22	H48	1.081570
C22	C23	1.386346
C23	H49	1.082067
C24	C26	1.386886
C24	C25	1.389077
C25	C27	1.387444
C25	H50	1.082643
C26	C28	1.387789
C26	H51	1.082615
C27	H52	1.082081
C27	C29	1.388945
C28	C29	1.387871
C28	H53	1.081988
C29	H54	1.081672

Solvation input


CPCM Dielectric	-0.04115519Eh
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	-1285.31729357	Eh
Nuclear Repulsion	2747.18067344	Eh
Electronic Energy	-4032.49796701	Eh
One Electron Energy	-7208.38916997	Eh
Two Electron Energy	3175.89120297	Eh
Potential Energy	-2564.98440097	Eh
Kinetic Energy	1279.66710740	Eh
Virial Ratio	2.00441536
Dispersion correction	-0.031148409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.22345	14.42868	0.20523
y	15.19217	-14.42200	0.77017
z	-2.13227	2.72830	0.59603
μ [Debye]			2.52975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31729357	Eh
Final Single Point Energy	-1285.34844198
CPCM Dielectric	-0.04115519	Eh
Nuclear Repulsion	2747.18067344	Eh
Dispersion correction	-0.031148409	Eh

Report data

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