Cyphenothrin_RR_CONF787_water

Title:	Cyphenothrin_RR_CONF787_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458920
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF787_water
O	-0.594445	1.597843	-0.174836
O	-1.122798	3.501639	0.862936
O	0.014892	-3.310616	-0.755341
N	-2.112598	0.791639	2.755959
C	1.353975	4.565785	-0.822132
C	1.734369	4.361203	0.601219
C	1.039995	3.236502	-0.143667
C	0.246118	5.532490	-1.156494
C	2.420552	4.491250	-1.886404
C	3.144947	4.186323	1.034628
C	-0.318917	2.849260	0.240765
C	3.549722	3.331740	1.977563
C	2.620229	2.415582	2.713129
C	4.992799	3.215738	2.359882
C	-1.863119	1.059920	0.162121
C	-1.975067	-0.301276	-0.475840
C	-1.990854	0.935857	1.621063
C	-0.952393	-1.226560	-0.302328
C	-3.102086	-0.625237	-1.215297
C	-1.056078	-2.472308	-0.897411
C	-3.196861	-1.884374	-1.794103
C	-2.178342	-2.811227	-1.647309
C	-0.193589	-4.665224	-0.641205
C	0.610963	-5.500904	-1.399706
C	-1.130529	-5.182601	0.244168
C	0.477803	-6.876308	-1.266104
C	-1.259847	-6.558991	0.359307
C	-0.459434	-7.409769	-0.392576
H	1.089279	4.871130	1.313440
H	1.666077	2.409146	-0.457102
H	-0.300683	5.211914	-2.044896
H	-0.468859	5.663680	-0.347150
H	0.674527	6.512977	-1.372365
H	1.981411	4.219831	-2.847771
H	2.907246	5.460858	-2.008085
H	3.192311	3.757334	-1.654902
H	3.885561	4.817397	0.551203
H	2.779778	1.378392	2.405883
H	2.816528	2.451218	3.786923
H	1.568376	2.649770	2.559804
H	5.630905	3.867795	1.764107
H	5.140132	3.465989	3.413380
H	5.346340	2.188989	2.235012
H	-2.673906	1.705782	-0.187689
H	-0.074662	-0.987511	0.286290
H	-3.897574	0.097193	-1.344248
H	-4.068986	-2.143614	-2.378910
H	-2.258728	-3.781140	-2.120877
H	1.336884	-5.079275	-2.083071
H	-1.749173	-4.525084	0.842201
H	1.106699	-7.530641	-1.855312
H	-1.988250	-6.966297	1.047944
H	-0.564140	-8.481965	-0.295111

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	C15	1.418603
O1	C11	1.347102
O2	C11	1.207858
O3	C20	1.367451
O3	C23	1.375301
N4	C17	1.150482
C5	C6	1.487441
C5	C9	1.508581
C5	C8	1.507867
C5	C7	1.525087
C6	C10	1.485987
C6	H29	1.087854
C6	C7	1.517222
C7	H30	1.083853
C7	C11	1.464372
C8	H33	1.091554
C8	H32	1.087861
C8	H31	1.091338
C9	H35	1.091704
C9	H36	1.089880
C9	H34	1.091210
C10	H37	1.086491
C10	C12	1.335396
C12	C14	1.497363
C12	C13	1.498119
C13	H39	1.092171
C13	H40	1.088461
C13	H38	1.093444
C14	H42	1.092790
C14	H43	1.093068
C14	H41	1.089635
C15	C17	1.469769
C15	C16	1.507442
C15	H44	1.094020
C16	C19	1.386333
C16	C18	1.390007
C18	H45	1.083525
C18	C20	1.384472
C19	H46	1.082282
C19	C21	1.389037
C20	C22	1.391650
C21	C22	1.384914
C21	H47	1.081576
C22	H48	1.082340
C23	C25	1.389036
C23	C24	1.385997
C24	C26	1.388279
C24	H49	1.082460
C25	C27	1.387238
C25	H50	1.082909
C26	H51	1.082048
C26	C28	1.387820
C27	C28	1.389177
C27	H52	1.081984
C28	H53	1.081696

Solvation input


CPCM Dielectric	-0.03710643Eh
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	-1210.09300560	Eh
Nuclear Repulsion	2413.20077262	Eh
Electronic Energy	-3623.29377823	Eh
One Electron Energy	-6438.06615665	Eh
Two Electron Energy	2814.77237842	Eh
Potential Energy	-2414.79981048	Eh
Kinetic Energy	1204.70680488	Eh
Virial Ratio	2.00447096
Dispersion correction	-0.024757146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.82425	-21.27984	0.54441
y	20.13622	-21.00654	-0.87032
z	-0.97726	-1.42298	-2.40024
μ [Debye]			6.63550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0930056	Eh
Final Single Point Energy	-1210.11776275
CPCM Dielectric	-0.03710643	Eh
Nuclear Repulsion	2413.20077262	Eh
Dispersion correction	-0.024757146	Eh

Report data

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