Cyfluthrin_beta_CONF51_water

Title:	Cyfluthrin_beta_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455657
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF51_water
Cl	-5.377735	1.322845	0.185639
Cl	-5.806115	4.165429	0.416982
F	4.208965	-2.745474	2.005616
O	1.027543	2.002736	-0.572592
O	-0.416767	0.296056	-0.534610
O	3.220315	-3.480429	-0.323563
N	3.786688	2.834938	-2.153053
C	-1.351242	2.006156	1.996099
C	-2.382766	2.003864	0.902146
C	-0.948835	2.356166	0.575594
C	-0.962108	0.676540	2.593959
C	-1.304821	3.136611	2.993794
C	-3.401222	3.055948	0.799394
C	-0.135500	1.426362	-0.225121
C	-4.679848	2.864655	0.501947
C	1.959081	1.186995	-1.273427
C	2.582292	0.136428	-0.386002
C	2.975042	2.119784	-1.762589
C	2.582715	-1.186867	-0.801607
C	3.137199	0.493920	0.836685
C	3.131562	-2.166344	0.012035
C	3.693105	-0.479803	1.650323
C	3.678450	-1.793346	1.232635
C	2.218319	-4.089476	-1.042484
C	0.873235	-3.805788	-0.842156
C	2.616327	-5.060875	-1.948950
C	-0.076450	-4.503549	-1.575714
C	1.654069	-5.757832	-2.665026
C	0.305633	-5.478542	-2.487518
H	-2.694401	1.015903	0.582621
H	-0.725818	3.404553	0.412148
H	-1.090644	-0.159499	1.911429
H	0.077943	0.690497	2.922467
H	-1.579793	0.477726	3.469649
H	-1.481450	4.112713	2.544683
H	-2.050149	2.985270	3.776174
H	-0.324832	3.170219	3.471377
H	-3.092148	4.078922	0.977673
H	1.494994	0.720761	-2.148824
H	2.152017	-1.452086	-1.759198
H	3.143539	1.525419	1.164037
H	4.129767	-0.223551	2.606503
H	0.558463	-3.053867	-0.129197
H	3.669582	-5.271867	-2.086605
H	-1.124883	-4.282199	-1.424810
H	1.964973	-6.517441	-3.370178
H	-0.442089	-6.018047	-3.053316

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	C15	1.721707
Cl2	C15	1.722704
F3	C23	1.336224
O4	C16	1.422802
O4	C14	1.343731
O5	C14	1.205191
O6	C21	1.359162
O6	C24	1.375421
N7	C18	1.150077
C8	C9	1.503589
C8	C12	1.508469
C8	C10	1.517324
C8	C11	1.508887
C9	C13	1.467887
C9	C10	1.512254
C9	H30	1.084103
C10	H31	1.084235
C10	C14	1.472139
C11	H32	1.086890
C11	H33	1.090788
C11	H34	1.089906
C12	H37	1.090685
C12	H35	1.088886
C12	H36	1.091117
C13	H38	1.083414
C13	C15	1.326632
C16	H39	1.095021
C16	C18	1.463404
C16	C17	1.509836
C17	C20	1.389491
C17	C19	1.387025
C19	H40	1.082969
C19	C21	1.386586
C20	H41	1.082215
C20	C22	1.385343
C21	C23	1.388553
C22	H42	1.081951
C22	C23	1.378431
C24	C25	1.389194
C24	C26	1.386978
C25	H43	1.082948
C25	C27	1.388121
C26	H44	1.082965
C26	C28	1.387247
C27	C29	1.388519
C27	H45	1.082118
C28	C29	1.388449
C28	H46	1.082084
C29	H47	1.081795

Solvation input


CPCM Dielectric	-0.03848260Eh
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	-2149.92493166	Eh
Nuclear Repulsion	2902.28175928	Eh
Electronic Energy	-5052.20669094	Eh
One Electron Energy	-8717.51247047	Eh
Two Electron Energy	3665.30577953	Eh
Potential Energy	-4293.37570397	Eh
Kinetic Energy	2143.45077231	Eh
Virial Ratio	2.00302044
Dispersion correction	-0.024367736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78132	-14.47651	-0.69519
y	-9.44533	9.66468	0.21936
z	6.39197	-5.41731	0.97466
μ [Debye]			3.09366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92493166	Eh
Final Single Point Energy	-2149.9492994
CPCM Dielectric	-0.0384826	Eh
Nuclear Repulsion	2902.28175928	Eh
Dispersion correction	-0.024367736	Eh

Report data

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