Cyhalothrin_CONF53_water

Title:	Cyhalothrin_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456067
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF53_water
Cl	2.434486	-4.118142	-0.301569
F	4.411192	-3.761297	-2.583428
F	5.369017	-3.731653	-0.665109
F	5.248767	-1.926548	-1.831241
O	-1.368049	-0.849330	-0.287656
O	-1.153885	0.761268	-1.813039
O	-3.313455	3.119390	2.119405
N	-3.162975	-1.682459	-3.040508
C	1.366718	0.118427	0.776908
C	1.514400	-1.113398	-0.073292
C	0.776492	0.104126	-0.616419
C	0.506818	0.022733	2.013331
C	2.551614	1.035421	0.970472
C	2.791583	-1.471021	-0.692105
C	-0.654231	0.062503	-0.966503
C	3.270322	-2.701869	-0.833141
C	-2.753897	-0.947614	-0.561963
C	4.579461	-3.023544	-1.479997
C	-3.547513	0.287950	-0.180738
C	-2.969301	-1.330129	-1.963253
C	-3.064425	1.119185	0.817530
C	-4.770157	0.559903	-0.782230
C	-3.776461	2.259353	1.160291
C	-5.493107	1.677125	-0.391516
C	-4.996134	2.545485	0.567734
C	-1.974890	3.432570	2.145611
C	-1.238832	3.631867	0.982470
C	-1.391218	3.597516	3.392707
C	0.093496	4.003960	1.083281
C	-0.058951	3.978870	3.476678
C	0.689708	4.179587	2.325830
H	0.884657	-1.943781	0.221810
H	1.326613	0.701236	-1.334539
H	1.138016	-0.228333	2.867267
H	0.033749	0.983406	2.228189
H	-0.267952	-0.737184	1.949838
H	3.112036	1.216115	0.054604
H	2.213572	2.003879	1.340345
H	3.235810	0.618333	1.711111
H	3.398126	-0.659005	-1.074651
H	-3.090078	-1.793107	0.044685
H	-2.132686	0.900870	1.322907
H	-5.169048	-0.086633	-1.553266
H	-6.445420	1.887213	-0.859378
H	-5.545226	3.434474	0.849590
H	-1.690506	3.505063	0.006747
H	-1.976427	3.435504	4.289071
H	0.667214	4.159862	0.179063
H	0.394473	4.110714	4.450373
H	1.728670	4.472981	2.394416

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.728300
F2	C18	1.337966
F3	C18	1.337483
F4	C18	1.332195
O5	C17	1.416149
O5	C15	1.342315
O6	C15	1.206047
O7	C23	1.368919
O7	C26	1.374964
N8	C20	1.149837
C9	C11	1.513252
C9	C13	1.510736
C9	C10	1.504009
C9	C12	1.509082
C10	C11	1.523765
C10	H32	1.083142
C10	C14	1.463564
C11	H33	1.083914
C11	C15	1.473519
C12	H35	1.092177
C12	H34	1.091170
C12	H36	1.087094
C13	H37	1.088824
C13	H38	1.090408
C13	H39	1.091161
C14	H40	1.083331
C14	C16	1.328183
C16	C18	1.495240
C17	C19	1.517161
C17	H41	1.093571
C17	C20	1.468445
C19	C21	1.385953
C19	C22	1.389464
C21	C23	1.387250
C21	H42	1.082222
C22	H43	1.082414
C22	C24	1.386903
C23	C25	1.385856
C24	C25	1.386071
C24	H44	1.081634
C25	H45	1.082241
C26	C28	1.386769
C26	C27	1.390826
C27	H46	1.082647
C27	C29	1.386980
C28	C30	1.388315
C28	H47	1.082675
C29	C31	1.389331
C29	H48	1.082159
C30	C31	1.387526
C30	H49	1.082154
C31	H50	1.081770

Solvation input


CPCM Dielectric	-0.04277380Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17247117	Eh
Nuclear Repulsion	3237.03103627	Eh
Electronic Energy	-5165.20350744	Eh
One Electron Energy	-9080.24656383	Eh
Two Electron Energy	3915.04305638	Eh
Potential Energy	-3849.76565193	Eh
Kinetic Energy	1921.59318076	Eh
Virial Ratio	2.00342387
Dispersion correction	-0.030164820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.07027	25.29547	0.22519
y	38.94828	-37.71584	1.23245
z	22.88258	-20.05728	2.82530
μ [Debye]			7.85573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17247117	Eh
Final Single Point Energy	-1928.20263599
CPCM Dielectric	-0.0427738	Eh
Nuclear Repulsion	3237.03103627	Eh
Dispersion correction	-0.030164820	Eh

Report data

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