Cyfluthrin_CONF40_water

Title:	Cyfluthrin_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455287
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_CONF40_water
Cl	-3.929424	3.843560	2.022777
Cl	-5.342562	4.681859	-0.347205
F	3.810991	-3.435769	1.126200
O	1.162545	1.759952	-1.275381
O	0.563251	1.834740	0.876886
O	1.993276	-3.226813	-0.925405
N	3.915526	2.006764	-3.058899
C	-2.053152	0.631551	-0.520233
C	-2.299352	1.998219	0.055551
C	-1.107638	1.773032	-0.846777
C	-2.895060	0.124807	-1.664839
C	-1.626716	-0.460455	0.430317
C	-3.376119	2.868209	-0.432245
C	0.251675	1.803477	-0.286280
C	-4.108516	3.680971	0.318331
C	2.518848	1.626602	-0.882506
C	2.831885	0.260578	-0.316268
C	3.289267	1.846768	-2.107604
C	2.224018	-0.872042	-0.846510
C	3.746081	0.145369	0.717991
C	2.543488	-2.121431	-0.347839
C	4.079610	-1.106190	1.215612
C	3.485057	-2.222092	0.672108
C	1.368466	-4.167870	-0.138410
C	0.719515	-3.847317	1.045624
C	1.385499	-5.471689	-0.612914
C	0.099232	-4.860005	1.766386
C	0.754152	-6.468949	0.114145
C	0.114606	-6.170460	1.310429
H	-2.062513	2.089780	1.109459
H	-1.183565	2.146946	-1.861688
H	-3.117859	0.891520	-2.405197
H	-2.373811	-0.683338	-2.180119
H	-3.841429	-0.274033	-1.296027
H	-0.994306	-1.190437	-0.079333
H	-1.085886	-0.091007	1.299175
H	-2.508119	-0.988493	0.797594
H	-3.587855	2.864602	-1.494857
H	2.807025	2.405536	-0.168527
H	1.503876	-0.803083	-1.652891
H	4.208192	1.028584	1.139069
H	4.799696	-1.212920	2.015897
H	0.686826	-2.828079	1.411693
H	1.893269	-5.701766	-1.541047
H	-0.401906	-4.614781	2.693563
H	0.773348	-7.486139	-0.254436
H	-0.367944	-6.952378	1.881140

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	1.721524
Cl2	C15	1.722668
F3	C23	1.336205
O4	C16	1.418341
O4	C14	1.345325
O5	C14	1.204580
O6	C24	1.376712
O6	C21	1.363153
N7	C18	1.150114
C8	C10	1.517764
C8	C9	1.503304
C8	C12	1.509261
C8	C11	1.508549
C9	H30	1.084066
C9	C10	1.511651
C9	C13	1.467738
C10	H31	1.084261
C10	C14	1.470651
C11	H33	1.091014
C11	H34	1.091197
C11	H32	1.088861
C12	H37	1.091141
C12	H35	1.092044
C12	H36	1.088073
C13	H38	1.083508
C13	C15	1.326782
C16	C18	1.463859
C16	H39	1.095240
C16	C17	1.511502
C17	C19	1.390499
C17	C20	1.385178
C19	H40	1.083333
C19	C21	1.382645
C20	H41	1.082091
C20	C22	1.387540
C21	C23	1.391753
C22	H42	1.081837
C22	C23	1.376273
C24	C25	1.387742
C24	C26	1.387584
C25	H43	1.083476
C25	C27	1.389167
C26	H44	1.082680
C26	C28	1.386269
C27	C29	1.387597
C27	H45	1.082096
C28	H46	1.082079
C28	C29	1.388960
C29	H47	1.081647

Solvation input


CPCM Dielectric	-0.03932068Eh
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	-2149.92481415	Eh
Nuclear Repulsion	2932.34396825	Eh
Electronic Energy	-5082.26878239	Eh
One Electron Energy	-8777.60333694	Eh
Two Electron Energy	3695.33455455	Eh
Potential Energy	-4293.37765507	Eh
Kinetic Energy	2143.45284092	Eh
Virial Ratio	2.00301941
Dispersion correction	-0.025549238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.54171	-5.38046	-0.83875
y	-28.22946	27.37612	-0.85333
z	-3.87591	4.44203	0.56612
μ [Debye]			3.36458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92481415	Eh
Final Single Point Energy	-2149.95036339
CPCM Dielectric	-0.03932068	Eh
Nuclear Repulsion	2932.34396825	Eh
Dispersion correction	-0.025549238	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License