Cyfluthrin_beta_CONF4_water

Title:	Cyfluthrin_beta_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455649
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_CONF4_water
Cl	-1.659750	-0.318948	-1.884212
Cl	-4.492547	-0.782136	-1.774111
F	4.164601	-3.176910	0.695619
O	1.143613	2.233347	-0.656576
O	0.720028	1.823059	1.497653
O	1.722461	-2.795064	-0.295944
N	3.417345	3.791549	1.334564
C	-2.126807	2.969640	0.825031
C	-2.162520	1.484058	0.706983
C	-1.087697	2.250508	-0.027563
C	-1.771823	3.593659	2.149786
C	-3.123863	3.778281	0.030585
C	-3.252788	0.786940	-0.004816
C	0.308375	2.077689	0.393753
C	-3.134058	0.010854	-1.071250
C	2.529816	2.075213	-0.432132
C	2.956754	0.654944	-0.105903
C	3.000852	3.026103	0.583740
C	2.111663	-0.411765	-0.371511
C	4.229374	0.418810	0.400020
C	2.508469	-1.706587	-0.073523
C	4.648183	-0.876650	0.657474
C	3.781653	-1.923687	0.431301
C	0.386649	-2.757440	0.038437
C	-0.103222	-2.012700	1.104366
C	-0.457309	-3.552688	-0.721809
C	-1.459878	-2.064038	1.391837
C	-1.809912	-3.595668	-0.417440
C	-2.318858	-2.848741	0.635093
H	-1.815173	0.952150	1.590330
H	-1.217110	2.383316	-1.094269
H	-1.283756	4.559382	2.008956
H	-2.686964	3.769257	2.718162
H	-1.124471	2.970262	2.761568
H	-3.354284	3.326438	-0.934559
H	-4.058941	3.880567	0.583864
H	-2.737661	4.781360	-0.156212
H	-4.245531	0.893979	0.418559
H	2.994709	2.379114	-1.374258
H	1.131192	-0.259258	-0.802445
H	4.911558	1.235896	0.596773
H	5.637900	-1.069752	1.049773
H	0.550305	-1.398505	1.710656
H	-0.058224	-4.129909	-1.546256
H	-1.843786	-1.482093	2.219785
H	-2.468071	-4.213104	-1.014637
H	-3.375741	-2.875684	0.863663

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	1.715593
Cl2	C15	1.722887
F3	C23	1.336818
O4	C14	1.350942
O4	C16	1.413131
O5	C14	1.205359
O6	C24	1.377541
O6	C21	1.360905
N7	C18	1.150265
C8	C10	1.524407
C8	C9	1.490693
C8	C11	1.506781
C8	C12	1.509690
C9	C10	1.510711
C9	H30	1.088062
C9	C13	1.476928
C10	C14	1.468465
C10	H31	1.082704
C11	H32	1.091175
C11	H34	1.087182
C11	H33	1.091499
C12	H37	1.090969
C12	H36	1.091307
C12	H35	1.090302
C13	H38	1.084547
C13	C15	1.324269
C16	H39	1.093656
C16	C17	1.518508
C16	C18	1.469035
C17	C19	1.386577
C17	C20	1.389705
C19	H40	1.081798
C19	C21	1.386656
C20	H41	1.082458
C20	C22	1.385605
C21	C23	1.386715
C22	C23	1.377794
C22	H42	1.082001
C24	C26	1.386600
C24	C25	1.389538
C25	H43	1.082553
C25	C27	1.387729
C26	H44	1.082666
C26	C28	1.387091
C27	C29	1.387900
C27	H45	1.082379
C28	H46	1.082148
C28	C29	1.387354
C29	H47	1.081652

Solvation input


CPCM Dielectric	-0.03770152Eh
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	-2149.92011508	Eh
Nuclear Repulsion	3193.46378917	Eh
Electronic Energy	-5343.38390425	Eh
One Electron Energy	-9300.55281651	Eh
Two Electron Energy	3957.16891226	Eh
Potential Energy	-4293.37969961	Eh
Kinetic Energy	2143.45958453	Eh
Virial Ratio	2.00301407
Dispersion correction	-0.032243243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.48830	7.79046	-1.69784
y	19.00137	-18.33273	0.66863
z	13.46677	-14.60724	-1.14047
μ [Debye]			5.46954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92011508	Eh
Final Single Point Energy	-2149.95235832
CPCM Dielectric	-0.03770152	Eh
Nuclear Repulsion	3193.46378917	Eh
Dispersion correction	-0.032243243	Eh

Report data

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