Cyfluthrin_CONF56_octanol

Title:	Cyfluthrin_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455162
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_CONF56_octanol
Cl	-3.319904	5.022688	1.637878
Cl	-4.970812	5.481563	-0.684029
F	2.916359	-3.023431	2.542187
O	0.818293	1.132710	-1.656237
O	0.748756	2.168490	0.322066
O	0.824526	-3.267869	0.806659
N	3.099592	-0.018213	-3.736556
C	-2.259208	1.097473	-0.072295
C	-2.169182	2.598335	0.000327
C	-1.265235	1.843701	-0.943167
C	-3.415171	0.446968	-0.790907
C	-1.789509	0.310746	1.126132
C	-3.214612	3.463983	-0.560750
C	0.178800	1.766435	-0.657736
C	-3.753119	4.510068	0.052676
C	2.191663	0.843489	-1.442736
C	2.397920	-0.203894	-0.373281
C	2.681965	0.361780	-2.736456
C	1.543810	-1.298578	-0.305758
C	3.435192	-0.071910	0.536373
C	1.714018	-2.244973	0.687217
C	3.626304	-1.030564	1.521264
C	2.760886	-2.099410	1.590706
C	1.245599	-4.553993	0.589930
C	0.434331	-5.558340	1.101807
C	2.392816	-4.864297	-0.127643
C	0.780435	-6.884647	0.895493
C	2.728492	-6.198738	-0.318931
C	1.930842	-7.213120	0.189092
H	-1.682181	2.972711	0.893667
H	-1.515597	1.867971	-1.998368
H	-3.160953	-0.580425	-1.057174
H	-4.295376	0.413400	-0.146187
H	-3.692946	0.961155	-1.710311
H	-0.998764	0.805606	1.687159
H	-2.625031	0.158416	1.811721
H	-1.426920	-0.675317	0.828136
H	-3.579226	3.241952	-1.556872
H	2.756239	1.749324	-1.195883
H	0.729988	-1.426085	-1.009866
H	4.096741	0.783429	0.489882
H	4.428492	-0.937035	2.241487
H	-0.459350	-5.300108	1.656482
H	3.022532	-4.089074	-0.546244
H	0.147539	-7.665538	1.297051
H	3.624668	-6.440070	-0.876120
H	2.200951	-8.249668	0.035469

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	1.721430
Cl2	C15	1.723169
F3	C23	1.335404
O4	C16	1.419640
O4	C14	1.344456
O5	C14	1.202709
O6	C24	1.370543
O6	C21	1.360801
N7	C18	1.148480
C8	C9	1.505312
C8	C10	1.517648
C8	C11	1.508579
C8	C12	1.508570
C9	C13	1.468699
C9	H30	1.084151
C9	C10	1.508898
C10	H31	1.084767
C10	C14	1.474001
C11	H34	1.089427
C11	H32	1.091358
C11	H33	1.091582
C12	H35	1.088538
C12	H36	1.091482
C12	H37	1.092059
C13	C15	1.326867
C13	H38	1.083744
C16	C17	1.511055
C16	C18	1.464975
C16	H39	1.095545
C17	C20	1.385938
C17	C19	1.390107
C19	C21	1.382257
C19	H40	1.083666
C20	C22	1.387642
C20	H41	1.082318
C21	C23	1.390472
C22	C23	1.377027
C22	H42	1.082116
C24	C26	1.388275
C24	C25	1.388844
C25	H43	1.083058
C25	C27	1.386161
C26	C28	1.389245
C26	H44	1.082931
C27	C29	1.389364
C27	H45	1.082403
C28	C29	1.386832
C28	H46	1.082512
C29	H47	1.082123

Solvation input


CPCM Dielectric	-0.03326617Eh
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	-2149.93884019	Eh
Nuclear Repulsion	2900.82387033	Eh
Electronic Energy	-5050.76271052	Eh
One Electron Energy	-8714.75925301	Eh
Two Electron Energy	3663.99654249	Eh
Potential Energy	-4293.40391591	Eh
Kinetic Energy	2143.46507572	Eh
Virial Ratio	2.00302023
Dispersion correction	-0.024931304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.59922	-6.83511	-0.23590
y	-32.09493	31.52354	-0.57139
z	-3.53876	3.77223	0.23348
μ [Debye]			1.67960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93884019	Eh
Final Single Point Energy	-2149.96377149
CPCM Dielectric	-0.03326617	Eh
Nuclear Repulsion	2900.82387033	Eh
Dispersion correction	-0.024931304	Eh

Report data

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