Cyphenothrin_RS_CONF27_water

Title:	Cyphenothrin_RS_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420127
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_CONF27_water
O	-1.936013	3.475374	-0.978646
O	-1.654773	-1.744813	0.525068
O	-1.272088	0.223209	1.530966
O	3.193239	-0.561052	-1.537499
N	-1.337981	-4.538534	2.265976
C	-3.237921	1.449239	-0.393799
C	-4.188828	0.867680	0.590594
C	-3.096797	-0.015901	-0.003050
C	-2.193826	2.452021	-0.018892
C	-0.896196	2.533387	-0.690304
C	-4.168410	1.271805	2.043020
C	-5.580170	0.555201	0.093024
C	-1.931489	-0.448057	0.775795
C	0.281661	3.087705	0.063035
C	-0.539264	1.594560	-1.810844
C	-0.510783	-2.325861	1.149755
C	0.577811	-2.537432	0.126554
C	-0.975280	-3.571521	1.760035
C	1.395216	-1.449248	-0.167667
C	0.731193	-3.739735	-0.547505
C	2.375678	-1.577944	-1.140372
C	1.717970	-3.852828	-1.517984
C	2.541536	-2.782746	-1.815996
C	3.444320	0.535438	-0.749302
C	3.739672	0.430341	0.604290
C	3.476498	1.766259	-1.389541
C	4.048841	1.579159	1.318588
C	3.809932	2.902960	-0.666777
C	4.086745	2.817271	0.690420
H	-3.622168	1.576845	-1.400581
H	-3.433241	-0.738207	-0.736627
H	-2.240544	2.825179	1.002250
H	-4.597073	0.479386	2.658369
H	-3.181988	1.496295	2.438382
H	-4.785630	2.161291	2.179466
H	-6.221366	1.433233	0.189861
H	-6.030164	-0.251521	0.673906
H	-5.581127	0.255942	-0.955430
H	0.923262	3.675740	-0.595137
H	0.885077	2.272360	0.466618
H	-0.027346	3.720651	0.895406
H	-1.410407	1.239506	-2.359934
H	-0.011278	0.723639	-1.418921
H	0.129759	2.085663	-2.520414
H	-0.141738	-1.690020	1.958909
H	1.255248	-0.516541	0.364102
H	0.098424	-4.589809	-0.327410
H	1.848169	-4.787818	-2.045726
H	3.309895	-2.873000	-2.573177
H	3.736324	-0.530620	1.102602
H	3.251396	1.831390	-2.446558
H	4.272497	1.498578	2.374192
H	3.839805	3.860830	-1.169188
H	4.336019	3.706347	1.253921

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	C9	1.426481
O1	C10	1.432376
O2	C13	1.349449
O2	C16	1.427082
O3	C13	1.206520
O4	C24	1.373531
O4	C21	1.363886
N5	C18	1.150062
C6	C7	1.487099
C6	C9	1.495413
C6	H30	1.085145
C6	C8	1.522904
C7	C11	1.507738
C7	C12	1.510315
C7	C8	1.525012
C8	C13	1.466731
C8	H31	1.083077
C9	H32	1.088191
C9	C10	1.463304
C10	C15	1.504794
C10	C14	1.504040
C11	H34	1.086156
C11	H35	1.091221
C11	H33	1.091024
C12	H38	1.090327
C12	H37	1.091201
C12	H36	1.091536
C14	H40	1.091686
C14	H39	1.091159
C14	H41	1.090389
C15	H43	1.091273
C15	H42	1.089244
C15	H44	1.091908
C16	C18	1.462829
C16	H45	1.093260
C16	C17	1.508887
C17	C20	1.386872
C17	C19	1.392430
C19	H46	1.082733
C19	C21	1.387092
C20	H47	1.082342
C20	C22	1.388650
C21	C23	1.391231
C22	C23	1.382804
C22	H48	1.081513
C23	H49	1.082518
C24	C26	1.387754
C24	C25	1.389421
C25	H50	1.082484
C25	C27	1.387656
C26	C28	1.387680
C26	H51	1.082681
C27	C29	1.388868
C27	H52	1.082042
C28	H53	1.082046
C28	C29	1.387787
C29	H54	1.081724

Solvation input


CPCM Dielectric	-0.03919578Eh
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	-1285.31763993	Eh
Nuclear Repulsion	2793.99527831	Eh
Electronic Energy	-4079.31291824	Eh
One Electron Energy	-7301.55954335	Eh
Two Electron Energy	3222.24662511	Eh
Potential Energy	-2564.97178723	Eh
Kinetic Energy	1279.65414730	Eh
Virial Ratio	2.00442580
Dispersion correction	-0.032206887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.60147	12.95659	0.35512
y	17.92021	-17.48975	0.43046
z	-1.10425	0.55524	-0.54901
μ [Debye]			1.98978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31763993	Eh
Final Single Point Energy	-1285.34984681
CPCM Dielectric	-0.03919578	Eh
Nuclear Repulsion	2793.99527831	Eh
Dispersion correction	-0.032206887	Eh

Report data

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