Cyfluthrin_CONF207_octanol

Title:	Cyfluthrin_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455083
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_CONF207_octanol
Cl	-1.503719	-0.000439	-2.121135
Cl	-4.016330	0.487467	-3.469935
F	2.316439	-3.368823	-1.669802
O	0.641226	2.208831	0.422608
O	-0.382718	0.860660	1.877627
O	2.307055	-3.244266	0.992188
N	3.679375	3.376793	-0.026266
C	-2.070086	3.673231	0.227697
C	-1.809714	2.781739	-0.935760
C	-1.714149	2.212400	0.467375
C	-3.494850	4.037772	0.564462
C	-1.088171	4.775872	0.538338
C	-2.875593	2.280664	-1.830536
C	-0.447929	1.694368	1.009535
C	-2.810608	1.085492	-2.400609
C	1.899064	1.642568	0.776287
C	2.090191	0.304330	0.107204
C	2.889636	2.621210	0.325318
C	2.157859	-0.839522	0.887242
C	2.113627	0.209623	-1.279939
C	2.227725	-2.086583	0.285824
C	2.206340	-1.031267	-1.886667
C	2.249082	-2.163995	-1.098834
C	1.432729	-3.463515	2.025933
C	1.895123	-4.252994	3.069074
C	0.135092	-2.967950	2.029465
C	1.047523	-4.550611	4.125522
C	-0.696448	-3.265810	3.099959
C	-0.248594	-4.054293	4.150461
H	-0.854771	2.933717	-1.431027
H	-2.550238	1.600073	0.786114
H	-3.578148	4.320671	1.615510
H	-3.821468	4.891211	-0.032729
H	-4.194029	3.219979	0.388466
H	-1.419585	5.701548	0.065928
H	-1.036105	4.957965	1.613234
H	-0.081980	4.575064	0.179932
H	-3.729597	2.910449	-2.052771
H	2.002239	1.547307	1.861665
H	2.141371	-0.763791	1.967706
H	2.059404	1.096792	-1.898689
H	2.228603	-1.123072	-2.964681
H	2.908937	-4.633239	3.049329
H	-0.236488	-2.360221	1.213958
H	1.409355	-5.168247	4.937391
H	-1.706366	-2.876910	3.104121
H	-0.904880	-4.281850	4.979875

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	1.722008
Cl2	C15	1.718970
F3	C23	1.334973
O4	C16	1.424043
O4	C14	1.339931
O5	C14	1.205365
O6	C24	1.371548
O6	C21	1.358482
N7	C18	1.148131
C8	C11	1.508726
C8	C12	1.508798
C8	C9	1.488685
C8	C10	1.522552
C9	C13	1.479121
C9	H30	1.086417
C9	C10	1.517257
C10	C14	1.471600
C10	H31	1.084243
C11	H32	1.091637
C11	H34	1.090234
C11	H33	1.091638
C12	H36	1.091453
C12	H35	1.090817
C12	H37	1.086830
C13	H38	1.084131
C13	C15	1.325761
C16	C18	1.463676
C16	H39	1.094425
C16	C17	1.508338
C17	C20	1.390570
C17	C19	1.386159
C19	H40	1.083240
C19	C21	1.386271
C20	C22	1.384385
C20	H41	1.082987
C21	C23	1.386985
C22	C23	1.380428
C22	H42	1.082145
C24	C25	1.387526
C24	C26	1.389050
C25	H43	1.082957
C25	C27	1.386753
C26	H44	1.082801
C26	C28	1.387853
C27	H45	1.082371
C27	C29	1.388118
C28	C29	1.387744
C28	H46	1.082218
C29	H47	1.081860

Solvation input


CPCM Dielectric	-0.03170761Eh
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	-2149.93423125	Eh
Nuclear Repulsion	3058.41295480	Eh
Electronic Energy	-5208.34718604	Eh
One Electron Energy	-9030.15794039	Eh
Two Electron Energy	3821.81075434	Eh
Potential Energy	-4293.42195159	Eh
Kinetic Energy	2143.48772034	Eh
Virial Ratio	2.00300749
Dispersion correction	-0.027469545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05006	3.30975	-1.74031
y	18.06496	-16.85323	1.21174
z	25.06711	-24.56354	0.50357
μ [Debye]			5.54006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93423125	Eh
Final Single Point Energy	-2149.96170079
CPCM Dielectric	-0.03170761	Eh
Nuclear Repulsion	3058.4129548	Eh
Dispersion correction	-0.027469545	Eh

Report data

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