Cyfluthrin_beta_CONF54_water

Title:	Cyfluthrin_beta_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455658
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_CONF54_water
Cl	-3.096402	4.517598	0.234481
Cl	-5.309931	3.535076	1.799773
F	4.937454	-3.289349	-0.835183
O	0.758533	1.308510	0.244764
O	0.699449	-0.119152	1.955574
O	2.506274	-2.909288	-1.880215
N	2.789862	2.439253	2.716006
C	-2.029950	0.203904	-0.491920
C	-2.134459	1.510772	0.236589
C	-1.331167	0.368856	0.845592
C	-1.268355	0.167520	-1.793870
C	-3.212739	-0.735843	-0.494854
C	-3.367510	1.920861	0.918976
C	0.118606	0.469320	1.076843
C	-3.849295	3.156039	0.969450
C	2.161979	1.437575	0.380414
C	2.926325	0.164767	0.070517
C	2.497426	1.974768	1.705211
C	2.365575	-0.764687	-0.792645
C	4.191416	-0.058764	0.597437
C	3.032809	-1.944612	-1.075237
C	4.886031	-1.215650	0.276320
C	4.295989	-2.153496	-0.542688
C	1.180430	-3.247153	-1.717223
C	0.572221	-3.279472	-0.467605
C	0.479636	-3.597263	-2.860826
C	-0.756995	-3.665038	-0.376581
C	-0.846852	-3.991684	-2.751142
C	-1.471710	-4.022877	-1.512688
H	-1.544785	2.314174	-0.188444
H	-1.812326	-0.158124	1.661424
H	-1.963885	0.331268	-2.618594
H	-0.493228	0.925978	-1.869367
H	-0.810708	-0.812779	-1.944330
H	-3.959243	-0.397859	-1.215634
H	-2.895678	-1.735496	-0.792797
H	-3.697371	-0.824400	0.476142
H	-3.937808	1.157400	1.434214
H	2.433323	2.210029	-0.344185
H	1.395590	-0.597033	-1.242528
H	4.654955	0.656945	1.263631
H	5.871633	-1.397363	0.684136
H	1.116296	-3.009969	0.428781
H	0.968844	-3.565816	-3.825989
H	-1.234321	-3.687013	0.594366
H	-1.393014	-4.268138	-3.643363
H	-2.507705	-4.323370	-1.431454

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	1.720718
Cl2	C15	1.722371
F3	C23	1.336859
O4	C16	1.415881
O4	C14	1.343913
O5	C14	1.206584
O6	C24	1.377890
O6	C21	1.362288
N7	C18	1.150205
C8	C9	1.499850
C8	C11	1.508782
C8	C10	1.518040
C8	C12	1.510670
C9	C13	1.467733
C9	C10	1.523199
C9	H30	1.083431
C10	H31	1.083884
C10	C14	1.471534
C11	H33	1.087097
C11	H32	1.091213
C11	H34	1.092275
C12	H35	1.091341
C12	H36	1.090231
C12	H37	1.088827
C13	C15	1.326774
C13	H38	1.083320
C16	H39	1.093324
C16	C17	1.516674
C16	C18	1.468396
C17	C19	1.386858
C17	C20	1.388548
C19	H40	1.082300
C19	C21	1.384660
C20	H41	1.082092
C20	C22	1.387080
C21	C23	1.386674
C22	C23	1.377853
C22	H42	1.082010
C24	C26	1.386188
C24	C25	1.390147
C25	H43	1.082662
C25	C27	1.386997
C26	H44	1.082522
C26	C28	1.388225
C27	H45	1.082156
C27	C29	1.389102
C28	H46	1.082025
C28	C29	1.387512
C29	H47	1.081749

Solvation input


CPCM Dielectric	-0.04180787Eh
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	-2149.92139898	Eh
Nuclear Repulsion	3041.44203323	Eh
Electronic Energy	-5191.36343220	Eh
One Electron Energy	-8995.40224939	Eh
Two Electron Energy	3804.03881719	Eh
Potential Energy	-4293.36621046	Eh
Kinetic Energy	2143.44481148	Eh
Virial Ratio	2.00302158
Dispersion correction	-0.029479276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10619	0.80188	-1.30431
y	-24.03054	23.49230	-0.53824
z	-13.52051	11.20938	-2.31113
μ [Debye]			6.88272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92139898	Eh
Final Single Point Energy	-2149.95087825
CPCM Dielectric	-0.04180787	Eh
Nuclear Repulsion	3041.44203323	Eh
Dispersion correction	-0.029479276	Eh

Report data

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