Cyfluthrin_CONF40_octanol

Title:	Cyfluthrin_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455148
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_octanol
Cl	-3.941170	3.857473	2.014695
Cl	-5.336829	4.711609	-0.360694
F	3.852893	-3.435975	1.135261
O	1.154981	1.730508	-1.271626
O	0.552189	1.826044	0.878036
O	2.030344	-3.242790	-0.910955
N	3.901523	2.019517	-3.056395
C	-2.076857	0.640534	-0.521724
C	-2.306443	2.013377	0.047277
C	-1.115160	1.767258	-0.849750
C	-2.921631	0.139485	-1.667032
C	-1.672067	-0.451509	0.437926
C	-3.374861	2.893084	-0.441965
C	0.244433	1.788175	-0.283901
C	-4.109148	3.704796	0.308298
C	2.512475	1.612694	-0.880624
C	2.841879	0.250355	-0.313895
C	3.279325	1.846553	-2.106758
C	2.244810	-0.889059	-0.841678
C	3.757567	0.144071	0.720142
C	2.573218	-2.135519	-0.340120
C	4.102616	-1.103798	1.219132
C	3.516946	-2.226175	0.679055
C	1.398146	-4.178329	-0.131747
C	0.754399	-3.861829	1.056590
C	1.397952	-5.478912	-0.616637
C	0.121006	-4.872777	1.768188
C	0.754767	-6.474371	0.101817
C	0.118739	-6.178836	1.300625
H	-2.069599	2.105521	1.101218
H	-1.181752	2.137412	-1.866973
H	-3.135533	0.905536	-2.411209
H	-2.408151	-0.675174	-2.180711
H	-3.874094	-0.248761	-1.301614
H	-1.067560	-1.207235	-0.068087
H	-1.110050	-0.087712	1.296056
H	-2.563771	-0.949555	0.822965
H	-3.581427	2.896526	-1.505647
H	2.790374	2.393880	-0.164704
H	1.525549	-0.828325	-1.649789
H	4.212641	1.031349	1.141105
H	4.824516	-1.202785	2.019168
H	0.735240	-2.846357	1.434108
H	1.902607	-5.706803	-1.547343
H	-0.376687	-4.629116	2.698048
H	0.761240	-7.488784	-0.275770
H	-0.374380	-6.959708	1.864307

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	1.721429
Cl2	C15	1.722911
F3	C23	1.335889
O4	C16	1.417587
O4	C14	1.344628
O5	C14	1.202599
O6	C24	1.371887
O6	C21	1.358902
N7	C18	1.148415
C8	C10	1.517224
C8	C9	1.503719
C8	C12	1.509086
C8	C11	1.508782
C9	H30	1.084148
C9	C10	1.511419
C9	C13	1.467910
C10	H31	1.084523
C10	C14	1.472792
C11	H33	1.091420
C11	H34	1.091536
C11	H32	1.089214
C12	H37	1.091531
C12	H35	1.092062
C12	H36	1.088393
C13	H38	1.083559
C13	C15	1.327007
C16	C18	1.464976
C16	H39	1.095455
C16	C17	1.511839
C17	C19	1.390435
C17	C20	1.385285
C19	H40	1.083544
C19	C21	1.383139
C20	H41	1.082388
C20	C22	1.387525
C21	C23	1.391962
C22	H42	1.082126
C22	C23	1.376380
C24	C25	1.388066
C24	C26	1.388033
C25	H43	1.083545
C25	C27	1.389091
C26	H44	1.082970
C26	C28	1.385930
C27	C29	1.387231
C27	H45	1.082455
C28	H46	1.082427
C28	C29	1.388889
C29	H47	1.081973

Solvation input


CPCM Dielectric	-0.03336191Eh
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	-2149.93847531	Eh
Nuclear Repulsion	2928.01739420	Eh
Electronic Energy	-5077.95586951	Eh
One Electron Energy	-8768.92692872	Eh
Two Electron Energy	3690.97105921	Eh
Potential Energy	-4293.40612860	Eh
Kinetic Energy	2143.46765330	Eh
Virial Ratio	2.00301886
Dispersion correction	-0.025361197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32930	-5.13952	-0.81022
y	-28.26374	27.40966	-0.85408
z	-3.85470	4.43849	0.58380
μ [Debye]			3.34006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93847531	Eh
Final Single Point Energy	-2149.9638365
CPCM Dielectric	-0.03336191	Eh
Nuclear Repulsion	2928.0173942	Eh
Dispersion correction	-0.025361197	Eh

Report data

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