Cyfluthrin_beta_CONF22_water

Title:	Cyfluthrin_beta_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455638
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_CONF22_water
Cl	-2.224258	-1.018925	-0.256393
Cl	-4.252676	-0.241834	-2.156559
F	3.318765	-3.216623	0.309583
O	1.385964	2.720057	-0.703225
O	0.870152	2.220765	1.409433
O	1.280106	-2.290979	-1.251719
N	3.867726	3.813160	1.335070
C	-1.928555	3.450072	0.801231
C	-1.987265	2.028129	0.351912
C	-0.844007	2.931592	-0.118230
C	-1.653801	3.720335	2.260940
C	-2.852754	4.471506	0.182152
C	-2.942674	1.544495	-0.653336
C	0.513590	2.592252	0.320270
C	-3.119647	0.266831	-0.964473
C	2.719624	2.307906	-0.472417
C	2.860070	0.823027	-0.200108
C	3.339297	3.136055	0.569876
C	1.970500	-0.064205	-0.797286
C	3.900538	0.333686	0.576100
C	2.123869	-1.426260	-0.616164
C	4.063956	-1.032383	0.754160
C	3.179144	-1.897395	0.153147
C	0.451786	-3.096808	-0.508273
C	0.188735	-2.886565	0.838208
C	-0.155750	-4.138969	-1.196472
C	-0.690244	-3.739749	1.494040
C	-1.033653	-4.977151	-0.527866
C	-1.304250	-4.785545	0.821226
H	-1.690562	1.302647	1.101721
H	-0.911741	3.268108	-1.145812
H	-1.147581	2.901847	2.764972
H	-1.053726	4.622561	2.384441
H	-2.601411	3.883948	2.776168
H	-2.954329	4.360786	-0.896842
H	-3.847772	4.404439	0.624681
H	-2.472582	5.476502	0.369702
H	-3.539202	2.269552	-1.193285
H	3.241886	2.549162	-1.402677
H	1.150299	0.280086	-1.415046
H	4.605323	1.002761	1.052287
H	4.876851	-1.418443	1.354807
H	0.637879	-2.065045	1.381615
H	0.056594	-4.288067	-2.247576
H	-0.895929	-3.574516	2.543477
H	-1.505224	-5.788058	-1.067314
H	-1.987166	-5.444100	1.340822

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	1.719380
Cl2	C15	1.721500
F3	C23	1.335788
O4	C14	1.350893
O4	C16	1.414846
O5	C14	1.204747
O6	C24	1.374113
O6	C21	1.365139
N7	C18	1.150317
C8	C11	1.509729
C8	C10	1.513431
C8	C12	1.510209
C8	C9	1.492400
C9	H30	1.084698
C9	C13	1.468752
C9	C10	1.531117
C10	H31	1.083400
C10	C14	1.466460
C11	H33	1.090575
C11	H32	1.086384
C11	H34	1.090960
C12	H36	1.091050
C12	H37	1.090744
C12	H35	1.089406
C13	H38	1.083097
C13	C15	1.326858
C16	H39	1.093776
C16	C17	1.516161
C16	C18	1.468401
C17	C19	1.391092
C17	C20	1.387273
C19	H40	1.083002
C19	C21	1.382578
C20	H41	1.082191
C20	C22	1.387283
C21	C23	1.388313
C22	C23	1.375629
C22	H42	1.081951
C24	C26	1.388819
C24	C25	1.387951
C25	C27	1.389476
C25	H43	1.082551
C26	H44	1.082654
C26	C28	1.385748
C27	H45	1.082093
C27	C29	1.386857
C28	H46	1.082106
C28	C29	1.389239
C29	H47	1.081688

Solvation input


CPCM Dielectric	-0.03986248Eh
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	-2149.92286822	Eh
Nuclear Repulsion	3106.75556969	Eh
Electronic Energy	-5256.67843790	Eh
One Electron Energy	-9127.64633344	Eh
Two Electron Energy	3870.96789553	Eh
Potential Energy	-4293.38657923	Eh
Kinetic Energy	2143.46371101	Eh
Virial Ratio	2.00301342
Dispersion correction	-0.027487090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.20788	3.09502	-1.11286
y	17.67078	-16.89765	0.77314
z	11.51251	-12.70904	-1.19653
μ [Debye]			4.59487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92286822	Eh
Final Single Point Energy	-2149.95035531
CPCM Dielectric	-0.03986248	Eh
Nuclear Repulsion	3106.75556969	Eh
Dispersion correction	-0.027487090	Eh

Report data

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