Cyphenothrin_RS_CONF38_water

Title:	Cyphenothrin_RS_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420120
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_CONF38_water
O	-2.822036	3.213979	-0.905611
O	-1.810925	-1.951208	0.230873
O	-2.593890	-0.242720	1.439385
O	2.901248	-0.334585	-1.000111
N	-0.169284	-4.736074	0.889883
C	-3.665223	0.896310	-1.146415
C	-4.767236	-0.038239	-0.793041
C	-3.336001	-0.556988	-0.819646
C	-3.216030	2.008186	-0.252058
C	-1.826593	2.465271	-0.200556
C	-5.532858	0.089712	0.500059
C	-5.627743	-0.535228	-1.930914
C	-2.582573	-0.859515	0.401985
C	-1.311978	3.104632	1.059813
C	-0.767860	1.826589	-1.056751
C	-0.907170	-2.261336	1.289079
C	0.281389	-1.330638	1.288328
C	-0.497716	-3.645244	1.048141
C	1.112663	-1.279641	0.176172
C	0.505184	-0.496695	2.373977
C	2.161995	-0.373461	0.148804
C	1.560036	0.403528	2.332868
C	2.387244	0.480031	1.223643
C	4.212985	0.078138	-0.958087
C	5.119931	-0.479408	-0.066000
C	4.615026	1.030081	-1.881785
C	6.442599	-0.063595	-0.100333
C	5.945217	1.426620	-1.914251
C	6.861190	0.888477	-1.021481
H	-3.559229	1.119641	-2.203043
H	-3.083153	-1.184769	-1.665200
H	-3.823966	2.180266	0.633787
H	-4.953667	0.472832	1.335192
H	-6.378751	0.763111	0.352787
H	-5.935113	-0.880524	0.795048
H	-5.063571	-0.625489	-2.859592
H	-6.454567	0.154606	-2.108367
H	-6.053132	-1.513132	-1.699833
H	-0.598467	3.898520	0.831949
H	-0.793487	2.363109	1.669339
H	-2.116692	3.529296	1.660230
H	-0.019579	2.565839	-1.348635
H	-1.168255	1.376648	-1.963983
H	-0.250595	1.048045	-0.494933
H	-1.407723	-2.236267	2.261599
H	0.947353	-1.928942	-0.676211
H	-0.142145	-0.542174	3.239728
H	1.734602	1.066602	3.169313
H	3.191750	1.203487	1.203583
H	4.803577	-1.230031	0.647624
H	3.895856	1.452205	-2.572174
H	7.150668	-0.493936	0.595631
H	6.261175	2.166708	-2.637594
H	7.895153	1.205418	-1.044786

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	1.431284
O1	C9	1.426990
O2	C13	1.347781
O2	C16	1.425746
O3	C13	1.206964
O4	C24	1.375776
O4	C21	1.366752
N5	C18	1.150141
C6	H30	1.085161
C6	C9	1.495967
C6	C7	1.487511
C6	C8	1.525529
C7	C8	1.522577
C7	C12	1.510704
C7	C11	1.508196
C8	H31	1.083052
C8	C13	1.466819
C9	C10	1.463596
C9	H32	1.088080
C10	C14	1.504042
C10	C15	1.503961
C11	H35	1.090956
C11	H34	1.091188
C11	H33	1.086135
C12	H37	1.091329
C12	H36	1.090358
C12	H38	1.091169
C14	H39	1.091457
C14	H41	1.090140
C14	H40	1.090968
C15	H43	1.088960
C15	H42	1.091609
C15	H44	1.090566
C16	H45	1.094064
C16	C17	1.509593
C16	C18	1.463183
C17	C20	1.387148
C17	C19	1.389427
C19	C21	1.386726
C19	H46	1.084194
C20	H47	1.081956
C20	C22	1.387373
C21	C23	1.390850
C22	H48	1.081564
C22	C23	1.385823
C23	H49	1.082137
C24	C26	1.386020
C24	C25	1.388966
C25	C27	1.386914
C25	H50	1.082947
C26	C28	1.388418
C26	H51	1.082604
C27	H52	1.082091
C27	C29	1.389307
C28	C29	1.387675
C28	H53	1.082028
C29	H54	1.081700

Solvation input


CPCM Dielectric	-0.04068796Eh
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	-1285.31825435	Eh
Nuclear Repulsion	2735.06655171	Eh
Electronic Energy	-4020.38480607	Eh
One Electron Energy	-7184.16861953	Eh
Two Electron Energy	3163.78381346	Eh
Potential Energy	-2564.98229446	Eh
Kinetic Energy	1279.66404010	Eh
Virial Ratio	2.00441851
Dispersion correction	-0.030813544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.90944	15.19631	0.28687
y	15.28776	-14.34762	0.94014
z	-2.83200	3.27266	0.44066
μ [Debye]			2.73800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31825435	Eh
Final Single Point Energy	-1285.3490679
CPCM Dielectric	-0.04068796	Eh
Nuclear Repulsion	2735.06655171	Eh
Dispersion correction	-0.030813544	Eh

Report data

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