Cyfluthrin_CONF46_octanol

Title:	Cyfluthrin_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455153
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_CONF46_octanol
Cl	-3.445139	-0.181271	-1.696274
Cl	-4.879890	-0.978798	0.677962
F	4.657985	-2.957603	1.031850
O	0.997790	2.008558	-0.229930
O	1.431329	2.389584	1.925391
O	2.072319	-2.879695	0.630881
N	2.617946	2.152409	-3.092329
C	-1.785505	3.153520	0.482529
C	-1.810726	1.670370	0.237473
C	-0.830164	2.248642	1.237861
C	-2.878242	3.790011	1.306625
C	-1.293362	4.046734	-0.630582
C	-2.895718	0.817031	0.745095
C	0.630702	2.232457	1.040524
C	-3.632034	-0.000456	0.003726
C	2.384455	1.923499	-0.498949
C	2.990677	0.608134	-0.058112
C	2.495567	2.056214	-1.954857
C	2.189422	-0.521796	0.065122
C	4.352856	0.539409	0.180136
C	2.754957	-1.727229	0.446436
C	4.927531	-0.672122	0.542248
C	4.128128	-1.783026	0.672590
C	0.723274	-2.912499	0.352680
C	-0.177981	-2.808347	1.399807
C	0.295351	-3.094324	-0.954070
C	-1.537203	-2.903981	1.131424
C	-1.065445	-3.182359	-1.209213
C	-1.982233	-3.092112	-0.169954
H	-1.390260	1.365970	-0.713809
H	-1.082509	2.111305	2.283743
H	-2.546157	4.755014	1.693659
H	-3.763439	3.966200	0.692324
H	-3.180016	3.182858	2.159686
H	-0.779198	4.921931	-0.228496
H	-0.621261	3.547934	-1.325017
H	-2.145803	4.405369	-1.210409
H	-3.118459	0.853198	1.804916
H	2.931687	2.758441	-0.048080
H	1.126172	-0.467712	-0.129365
H	4.973907	1.420997	0.086316
H	5.990777	-0.748005	0.729844
H	0.179296	-2.662849	2.412049
H	1.015873	-3.170000	-1.759571
H	-2.247743	-2.829703	1.944858
H	-1.409301	-3.325301	-2.225682
H	-3.041005	-3.171414	-0.375590

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	1.719774
Cl2	C15	1.723047
F3	C23	1.337702
O4	C16	1.415078
O4	C14	1.341245
O5	C14	1.203612
O6	C21	1.352107
O6	C24	1.377822
N7	C18	1.148073
C8	C12	1.509653
C8	C9	1.503470
C8	C10	1.517237
C8	C11	1.509414
C9	H30	1.083692
C9	C10	1.515479
C9	C13	1.470740
C10	H31	1.084624
C10	C14	1.474223
C11	H33	1.091779
C11	H32	1.091470
C11	H34	1.089686
C12	H36	1.087548
C12	H35	1.091791
C12	H37	1.091547
C13	C15	1.326678
C13	H38	1.083578
C16	C17	1.513944
C16	C18	1.466161
C16	H39	1.095388
C17	C19	1.390661
C17	C20	1.384564
C19	H40	1.082243
C19	C21	1.385027
C20	H41	1.082453
C20	C22	1.388951
C21	C23	1.392788
C22	C23	1.374824
C22	H42	1.082332
C24	C26	1.387002
C24	C25	1.385490
C25	H43	1.083259
C25	C27	1.388762
C26	H44	1.083379
C26	C28	1.387305
C27	H45	1.082617
C27	C29	1.388175
C28	C29	1.388778
C28	H46	1.082533
C29	H47	1.081468

Solvation input


CPCM Dielectric	-0.03308652Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93599712	Eh
Nuclear Repulsion	3105.63370121	Eh
Electronic Energy	-5255.56969833	Eh
One Electron Energy	-9124.21187234	Eh
Two Electron Energy	3868.64217401	Eh
Potential Energy	-4293.39914113	Eh
Kinetic Energy	2143.46314400	Eh
Virial Ratio	2.00301981
Dispersion correction	-0.029128327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26014	0.10653	-1.15360
y	20.84971	-19.61902	1.23070
z	4.76558	-3.76322	1.00237
μ [Debye]			4.98747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93599712	Eh
Final Single Point Energy	-2149.96512545
CPCM Dielectric	-0.03308652	Eh
Nuclear Repulsion	3105.63370121	Eh
Dispersion correction	-0.029128327	Eh

Report data

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