Cyphenothrin_RR_CONF191_water

Title:	Cyphenothrin_RR_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420325
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF191_water
O	-1.284903	1.859110	1.101688
O	-0.504952	2.138733	-0.974704
O	-0.909722	-3.097473	0.506637
N	-4.237288	1.503668	2.544745
C	2.184941	1.458252	0.567645
C	2.161282	2.899976	0.159343
C	0.975208	2.321042	0.904371
C	2.089913	0.406269	-0.510183
C	3.020842	1.019059	1.744917
C	2.976674	3.937259	0.818654
C	-0.302380	2.117360	0.214099
C	3.598296	4.937244	0.187023
C	3.544833	5.123788	-1.306875
C	4.399563	5.949303	0.946161
C	-2.537573	1.478299	0.559791
C	-2.517152	0.094599	-0.052523
C	-3.472608	1.503146	1.685469
C	-1.699761	-0.892762	0.480825
C	-3.334687	-0.176561	-1.139415
C	-1.706957	-2.158115	-0.086580
C	-3.343000	-1.452599	-1.683636
C	-2.534811	-2.451279	-1.164193
C	-0.294473	-4.060628	-0.256308
C	-0.256537	-5.346544	0.261748
C	0.321785	-3.760325	-1.464808
C	0.406569	-6.344217	-0.438950
C	0.969962	-4.771100	-2.160072
C	1.015927	-6.063742	-1.654003
H	1.987098	3.053448	-0.900901
H	0.884766	2.580907	1.953164
H	1.586109	0.754520	-1.409346
H	3.094472	0.095444	-0.802688
H	1.564953	-0.480893	-0.148298
H	2.649564	0.071758	2.139673
H	4.057502	0.865653	1.439039
H	3.016687	1.737881	2.562891
H	3.061670	3.878445	1.899410
H	3.977390	4.276104	-1.841210
H	2.521884	5.240333	-1.669600
H	4.097246	6.011950	-1.612228
H	4.012755	6.958219	0.780149
H	4.395619	5.758574	2.019167
H	5.438850	5.960369	0.607399
H	-2.894636	2.207355	-0.175420
H	-1.055015	-0.696542	1.328917
H	-3.960311	0.601628	-1.557331
H	-3.984530	-1.674156	-2.525707
H	-2.555842	-3.442767	-1.597416
H	-0.737928	-5.562881	1.207038
H	0.304063	-2.753109	-1.862233
H	0.437348	-7.346784	-0.033114
H	1.448954	-4.540231	-3.102544
H	1.525860	-6.844892	-2.201519

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	1.416987
O1	C11	1.349021
O2	C11	1.206128
O3	C23	1.374148
O3	C20	1.367437
N4	C17	1.150257
C5	C6	1.498612
C5	C7	1.523563
C5	C9	1.509169
C5	C8	1.509110
C6	H29	1.085362
C6	C10	1.474961
C6	C7	1.515587
C7	H30	1.084286
C7	C11	1.466354
C8	H33	1.092520
C8	H31	1.087930
C8	H32	1.091472
C9	H36	1.088946
C9	H35	1.091677
C9	H34	1.091356
C10	H37	1.085687
C10	C12	1.336167
C12	C13	1.506449
C12	C14	1.497526
C13	H39	1.091594
C13	H40	1.089602
C13	H38	1.091415
C14	H43	1.093160
C14	H41	1.093203
C14	H42	1.089833
C15	C17	1.463577
C15	C16	1.513265
C15	H44	1.095241
C16	C18	1.388333
C16	C19	1.386804
C18	H45	1.083263
C18	C20	1.386765
C19	H46	1.082422
C19	C21	1.387270
C20	C22	1.390157
C21	C22	1.385768
C21	H47	1.081541
C22	H48	1.082207
C23	C24	1.386867
C23	C25	1.389398
C24	C26	1.387818
C24	H49	1.082641
C25	C27	1.387513
C25	H50	1.082933
C26	H51	1.082031
C26	C28	1.387925
C27	C28	1.388936
C27	H52	1.082122
C28	H53	1.081666

Solvation input


CPCM Dielectric	-0.03629310Eh
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	-1210.09216546	Eh
Nuclear Repulsion	2469.91917073	Eh
Electronic Energy	-3680.01133620	Eh
One Electron Energy	-6551.21620583	Eh
Two Electron Energy	2871.20486963	Eh
Potential Energy	-2414.78441588	Eh
Kinetic Energy	1204.69225042	Eh
Virial Ratio	2.00448240
Dispersion correction	-0.025966366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.61364	-30.87497	1.73867
y	15.60637	-16.05685	-0.45048
z	-5.11080	3.73227	-1.37853
μ [Debye]			5.75494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09216546	Eh
Final Single Point Energy	-1210.11813183
CPCM Dielectric	-0.0362931	Eh
Nuclear Repulsion	2469.91917073	Eh
Dispersion correction	-0.025966366	Eh

Report data

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