Cyfluthrin_beta_CONF135_water

Title:	Cyfluthrin_beta_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455626
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_CONF135_water
Cl	-5.456800	2.414959	0.063029
Cl	-5.186170	5.274620	0.332356
F	4.332214	-2.818834	1.956958
O	0.750154	1.647211	-0.562310
O	-0.825698	0.117499	-0.139130
O	2.548443	-3.837979	0.310679
N	3.078643	2.081515	-2.847885
C	-1.518503	2.088771	2.215767
C	-2.473441	2.324551	1.083363
C	-0.977786	2.315048	0.816572
C	-1.499861	0.715761	2.840452
C	-1.233744	3.189828	3.207776
C	-3.186970	3.596174	0.919566
C	-0.391530	1.231883	0.013474
C	-4.436962	3.732050	0.496346
C	1.473400	0.689013	-1.326302
C	2.258924	-0.253626	-0.448626
C	2.368732	1.481329	-2.170844
C	2.018395	-1.618689	-0.527352
C	3.191427	0.249781	0.449447
C	2.734233	-2.492293	0.277225
C	3.893740	-0.616488	1.270768
C	3.661470	-1.971045	1.171844
C	2.185759	-4.530769	-0.821118
C	1.290953	-5.575705	-0.644475
C	2.727109	-4.257270	-2.070413
C	0.932650	-6.356633	-1.733750
C	2.347640	-5.038840	-3.153027
C	1.452292	-6.087915	-2.992617
H	-3.000743	1.438826	0.747437
H	-0.517638	3.283927	0.661672
H	-2.170202	0.704369	3.701080
H	-1.825896	-0.071237	2.165292
H	-0.499929	0.466441	3.199196
H	-2.016148	3.230517	3.967204
H	-0.287886	2.995913	3.715656
H	-1.158869	4.173919	2.747722
H	-2.651776	4.508568	1.153717
H	0.810399	0.129583	-1.993488
H	1.274372	-1.995876	-1.217910
H	3.381114	1.313496	0.516428
H	4.624566	-0.245272	1.976904
H	0.885377	-5.779005	0.338514
H	3.436509	-3.451211	-2.208120
H	0.237597	-7.174016	-1.593807
H	2.763375	-4.825252	-4.128933
H	1.164835	-6.693147	-3.841805

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	1.721209
Cl2	C15	1.722709
F3	C23	1.336057
O4	C14	1.344421
O4	C16	1.422994
O5	C14	1.205671
O6	C21	1.358863
O6	C24	1.375668
N7	C18	1.150035
C8	C10	1.517011
C8	C11	1.508554
C8	C9	1.499946
C8	C12	1.509138
C9	C10	1.519293
C9	C13	1.467303
C9	H30	1.084160
C10	H31	1.083724
C10	C14	1.470343
C11	H34	1.091202
C11	H32	1.090948
C11	H33	1.086971
C12	H37	1.088894
C12	H36	1.090959
C12	H35	1.091120
C13	C15	1.326672
C13	H38	1.083385
C16	C17	1.508619
C16	C18	1.463774
C16	H39	1.094381
C17	C20	1.389070
C17	C19	1.388326
C19	C21	1.386705
C19	H40	1.082918
C20	H41	1.082570
C20	C22	1.385003
C21	C23	1.389896
C22	C23	1.377882
C22	H42	1.081913
C24	C26	1.388740
C24	C25	1.387001
C25	H43	1.082631
C25	C27	1.387353
C26	C28	1.388129
C26	H44	1.082563
C27	C29	1.388158
C27	H45	1.082034
C28	H46	1.082057
C28	C29	1.388502
C29	H47	1.081692

Solvation input


CPCM Dielectric	-0.03805660Eh
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	-2149.92517422	Eh
Nuclear Repulsion	2858.52725625	Eh
Electronic Energy	-5008.45243047	Eh
One Electron Energy	-8630.17251509	Eh
Two Electron Energy	3621.72008461	Eh
Potential Energy	-4293.37403251	Eh
Kinetic Energy	2143.44885829	Eh
Virial Ratio	2.00302145
Dispersion correction	-0.023229399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.67818	-14.82683	-0.14865
y	-15.24205	15.30050	0.05845
z	6.88242	-5.86430	1.01812
μ [Debye]			2.61951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92517422	Eh
Final Single Point Energy	-2149.94840362
CPCM Dielectric	-0.0380566	Eh
Nuclear Repulsion	2858.52725625	Eh
Dispersion correction	-0.023229399	Eh

Report data

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