Cyfluthrin_beta_CONF44_water

Title:	Cyfluthrin_beta_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455652
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_CONF44_water
Cl	-4.041564	3.420567	-2.142872
Cl	-5.424552	4.458422	0.165011
F	4.001107	-3.333040	-1.180080
O	1.203993	1.801626	1.196357
O	0.529497	1.693476	-0.931634
O	2.294523	-3.170492	0.940333
N	4.006141	2.239041	2.871626
C	-2.009339	0.545541	0.654210
C	-2.300593	1.845604	-0.042222
C	-1.082524	1.732154	0.847113
C	-1.578850	-0.624735	-0.195941
C	-2.815984	0.131629	1.860698
C	-3.391125	2.730543	0.383973
C	0.258926	1.745731	0.241059
C	-4.171982	3.433678	-0.426066
C	2.553164	1.713451	0.762951
C	2.917424	0.348553	0.225782
C	3.349224	2.005220	1.956744
C	2.400028	-0.798727	0.816619
C	3.785317	0.250384	-0.850297
C	2.761894	-2.041659	0.332171
C	4.161897	-0.994538	-1.332976
C	3.650943	-2.123625	-0.733699
C	1.506531	-4.035546	0.216428
C	0.785172	-3.643211	-0.903241
C	1.438279	-5.339820	0.686702
C	0.001695	-4.582356	-1.562445
C	0.646739	-6.262401	0.020421
C	-0.070687	-5.891821	-1.110007
H	-2.087756	1.842081	-1.105137
H	-1.140595	2.199021	1.824059
H	-2.455407	-1.207171	-0.484334
H	-1.070250	-0.329235	-1.111611
H	-0.914890	-1.284857	0.365919
H	-3.053091	0.960957	2.525509
H	-3.754499	-0.330517	1.550137
H	-2.262095	-0.605486	2.443906
H	-3.573916	2.834338	1.446808
H	2.782366	2.483023	0.018139
H	1.715953	-0.745228	1.654968
H	4.175563	1.144491	-1.318615
H	4.843279	-1.087070	-2.168242
H	0.818851	-2.623618	-1.266923
H	2.003733	-5.629152	1.563472
H	-0.557402	-4.278131	-2.437634
H	0.599248	-7.279972	0.385346
H	-0.681754	-6.616804	-1.630605

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	1.721802
Cl2	C15	1.722906
F3	C23	1.335873
O4	C16	1.419816
O4	C14	1.344942
O5	C14	1.204636
O6	C24	1.375968
O6	C21	1.364757
N7	C18	1.150314
C8	C10	1.517975
C8	C9	1.503333
C8	C11	1.509180
C8	C12	1.509176
C9	H30	1.084020
C9	C10	1.512442
C9	C13	1.467658
C10	C14	1.472064
C10	H31	1.084325
C11	H32	1.091217
C11	H34	1.091921
C11	H33	1.088322
C12	H37	1.090992
C12	H36	1.091255
C12	H35	1.089026
C13	H38	1.083422
C13	C15	1.326763
C16	C18	1.464234
C16	H39	1.095226
C16	C17	1.511351
C17	C20	1.385937
C17	C19	1.390338
C19	H40	1.083351
C19	C21	1.382214
C20	H41	1.082146
C20	C22	1.387308
C21	C23	1.390398
C22	H42	1.081902
C22	C23	1.376606
C24	C26	1.388145
C24	C25	1.388504
C25	H43	1.083037
C25	C27	1.389381
C26	H44	1.082671
C26	C28	1.386226
C27	H45	1.082173
C27	C29	1.387313
C28	H46	1.082070
C28	C29	1.389207
C29	H47	1.081677

Solvation input


CPCM Dielectric	-0.03956330Eh
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	-2149.92537708	Eh
Nuclear Repulsion	2943.14714365	Eh
Electronic Energy	-5093.07252073	Eh
One Electron Energy	-8799.18105265	Eh
Two Electron Energy	3706.10853192	Eh
Potential Energy	-4293.36791366	Eh
Kinetic Energy	2143.44253658	Eh
Virial Ratio	2.00302450
Dispersion correction	-0.025888804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.44520	-5.35171	-0.90652
y	-26.54886	25.86847	-0.68039
z	6.16038	-6.58284	-0.42246
μ [Debye]			3.07461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92537708	Eh
Final Single Point Energy	-2149.95126589
CPCM Dielectric	-0.0395633	Eh
Nuclear Repulsion	2943.14714365	Eh
Dispersion correction	-0.025888804	Eh

Report data

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