Cyfluthrin_CONF43_octanol

Title:	Cyfluthrin_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455151
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_CONF43_octanol
Cl	-3.386295	5.029394	0.242201
Cl	-5.572719	3.889994	-1.255146
F	4.586240	-2.111120	2.585004
O	0.718635	0.596812	-1.504081
O	0.776412	2.125056	0.123721
O	2.812785	-3.389801	1.104743
N	2.745914	-0.376033	-3.919652
C	-1.965878	0.775680	0.858013
C	-2.205825	2.099316	0.191991
C	-1.297384	1.079353	-0.470238
C	-3.031898	-0.292117	0.824823
C	-1.166844	0.763959	2.138638
C	-3.484033	2.422541	-0.453580
C	0.147190	1.352474	-0.551208
C	-4.058596	3.618646	-0.478668
C	2.136396	0.671182	-1.604901
C	2.818795	-0.078318	-0.486265
C	2.457635	0.082353	-2.906832
C	2.472316	-1.404395	-0.244384
C	3.761971	0.557948	0.302780
C	3.062064	-2.092356	0.802612
C	4.374071	-0.133197	1.339173
C	4.013922	-1.438548	1.581753
C	1.594460	-3.945327	0.796904
C	1.600509	-5.173833	0.155311
C	0.401260	-3.335735	1.163970
C	0.394041	-5.802592	-0.121212
C	-0.796598	-3.969832	0.869230
C	-0.807060	-5.201868	0.227849
H	-1.685418	2.933427	0.648997
H	-1.704995	0.543231	-1.319664
H	-3.791823	-0.098631	1.584242
H	-3.533489	-0.374065	-0.138488
H	-2.589423	-1.266322	1.041192
H	-0.498576	1.615630	2.241060
H	-1.849258	0.782496	2.990167
H	-0.570113	-0.147483	2.217761
H	-4.012543	1.622275	-0.957612
H	2.477987	1.711164	-1.626187
H	1.743421	-1.902110	-0.873424
H	4.024579	1.591241	0.118733
H	5.113782	0.346388	1.966739
H	2.540297	-5.635980	-0.119994
H	0.398898	-2.380305	1.675202
H	0.397599	-6.763519	-0.619357
H	-1.728775	-3.496854	1.151045
H	-1.746360	-5.690556	0.004678

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	1.721003
Cl2	C15	1.723112
F3	C23	1.336568
O4	C16	1.423286
O4	C14	1.343704
O5	C14	1.203467
O6	C21	1.355281
O6	C24	1.373932
N7	C18	1.148489
C8	C9	1.501057
C8	C10	1.517680
C8	C11	1.509202
C8	C12	1.509501
C9	C13	1.468010
C9	H30	1.084167
C9	C10	1.517938
C10	C14	1.472394
C10	H31	1.084019
C11	H33	1.089163
C11	H32	1.091623
C11	H34	1.091639
C12	H37	1.092280
C12	H36	1.091391
C12	H35	1.087389
C13	H38	1.083419
C13	C15	1.327185
C16	C17	1.509558
C16	C18	1.464561
C16	H39	1.094852
C17	C19	1.391774
C17	C20	1.384560
C19	C21	1.384664
C19	H40	1.083836
C20	H41	1.081911
C20	C22	1.387969
C21	C23	1.393040
C22	H42	1.082134
C22	C23	1.375679
C24	C25	1.385967
C24	C26	1.389268
C25	C27	1.388297
C25	H43	1.082855
C26	H44	1.083610
C26	C28	1.387016
C27	H45	1.082378
C27	C29	1.387572
C28	H46	1.082627
C28	C29	1.389025
C29	H47	1.082084

Solvation input


CPCM Dielectric	-0.03368244Eh
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	-2149.93859372	Eh
Nuclear Repulsion	2950.50914983	Eh
Electronic Energy	-5100.44774355	Eh
One Electron Energy	-8813.57598461	Eh
Two Electron Energy	3713.12824106	Eh
Potential Energy	-4293.39232903	Eh
Kinetic Energy	2143.45373531	Eh
Virial Ratio	2.00302542
Dispersion correction	-0.025671067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42788	-2.59463	-1.16675
y	-25.91341	25.34134	-0.57207
z	7.96223	-7.03260	0.92962
μ [Debye]			4.06112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93859372	Eh
Final Single Point Energy	-2149.96426479
CPCM Dielectric	-0.03368244	Eh
Nuclear Repulsion	2950.50914983	Eh
Dispersion correction	-0.025671067	Eh

Report data

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