Cyfluthrin_beta_CONF41_water

Title:	Cyfluthrin_beta_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455651
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_CONF41_water
Cl	-5.248915	1.366882	-0.362287
Cl	-5.692473	4.146558	0.272500
F	4.244516	-2.886111	1.818228
O	1.150069	2.080047	-0.366581
O	-0.245106	0.354051	-0.642877
O	3.245522	-3.375107	-0.598584
N	3.968414	3.152052	-1.709822
C	-1.468717	1.639902	1.983138
C	-2.362842	1.853297	0.796108
C	-0.898382	2.226772	0.704343
C	-1.149282	0.220571	2.381689
C	-1.549297	2.578827	3.161244
C	-3.358529	2.931133	0.760011
C	-0.012750	1.436286	-0.164852
C	-4.594795	2.819008	0.292019
C	2.137955	1.383197	-1.119129
C	2.746858	0.246663	-0.334889
C	3.149665	2.389040	-1.444500
C	2.707511	-1.035516	-0.859532
C	3.311028	0.478127	0.914646
C	3.218551	-2.096757	-0.129849
C	3.830657	-0.577868	1.644737
C	3.767007	-1.852758	1.120144
C	2.097296	-3.938453	-1.102244
C	0.828643	-3.582960	-0.662446
C	2.269201	-4.930877	-2.056989
C	-0.274948	-4.233264	-1.198451
C	1.156687	-5.575908	-2.575900
C	-0.119868	-5.228067	-2.153895
H	-2.633181	0.945358	0.269210
H	-0.657850	3.282565	0.756112
H	-0.143691	0.155306	2.800962
H	-1.849394	-0.104691	3.152805
H	-1.221700	-0.488208	1.559775
H	-2.386387	2.306229	3.806146
H	-0.637305	2.512396	3.756177
H	-1.674718	3.620561	2.869988
H	-3.066978	3.904172	1.137169
H	1.726879	1.014991	-2.064501
H	2.271260	-1.211710	-1.835585
H	3.350636	1.477740	1.328637
H	4.271650	-0.416520	2.619611
H	0.687064	-2.814149	0.086929
H	3.265918	-5.196103	-2.386597
H	-1.264396	-3.957303	-0.857875
H	1.292494	-6.349379	-3.320280
H	-0.986160	-5.728522	-2.564976

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	1.721819
Cl2	C15	1.722692
F3	C23	1.335348
O4	C14	1.344348
O4	C16	1.424025
O5	C14	1.205707
O6	C21	1.361844
O6	C24	1.374575
N7	C18	1.150188
C8	C9	1.501345
C8	C12	1.508644
C8	C10	1.518228
C8	C11	1.508437
C9	C13	1.467796
C9	C10	1.514116
C9	H30	1.084001
C10	C14	1.471296
C10	H31	1.084082
C11	H34	1.087729
C11	H32	1.091450
C11	H33	1.091133
C12	H37	1.088931
C12	H36	1.090911
C12	H35	1.091296
C13	C15	1.326628
C13	H38	1.083538
C16	H39	1.094663
C16	C18	1.463265
C16	C17	1.509140
C17	C20	1.390396
C17	C19	1.385923
C19	H40	1.083531
C19	C21	1.385580
C20	H41	1.082674
C20	C22	1.384981
C21	C23	1.386659
C22	H42	1.082075
C22	C23	1.380070
C24	C25	1.388985
C24	C26	1.387802
C25	H43	1.082903
C25	C27	1.388564
C26	H44	1.082789
C26	C28	1.386730
C27	C29	1.388004
C27	H45	1.082199
C28	H46	1.082036
C28	C29	1.388767
C29	H47	1.081621

Solvation input


CPCM Dielectric	-0.03839287Eh
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	-2149.92518932	Eh
Nuclear Repulsion	2919.50584076	Eh
Electronic Energy	-5069.43103008	Eh
One Electron Energy	-8751.95565059	Eh
Two Electron Energy	3682.52462051	Eh
Potential Energy	-4293.37683436	Eh
Kinetic Energy	2143.45164504	Eh
Virial Ratio	2.00302015
Dispersion correction	-0.024638135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.14620	-11.97353	-0.82733
y	-11.58871	11.69229	0.10358
z	9.06402	-7.83107	1.23295
μ [Debye]			3.78324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92518932	Eh
Final Single Point Energy	-2149.94982745
CPCM Dielectric	-0.03839287	Eh
Nuclear Repulsion	2919.50584076	Eh
Dispersion correction	-0.024638135	Eh

Report data

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