Cyfluthrin_CONF8_octanol

Title:	Cyfluthrin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455181
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_CONF8_octanol
Cl	-2.874978	-0.597550	-0.684189
Cl	-4.645607	-0.577059	1.591286
F	4.137926	-2.826599	1.336537
O	0.832241	2.222740	-0.422767
O	1.576574	2.843974	1.585986
O	1.577039	-2.715768	0.695970
N	2.084811	1.711864	-3.424865
C	-1.765481	3.669189	0.479710
C	-1.888364	2.176447	0.403592
C	-0.762901	2.799753	1.213385
C	-2.702342	4.463168	1.357533
C	-1.378324	4.408028	-0.778501
C	-2.931862	1.421464	1.106679
C	0.654496	2.641659	0.838942
C	-3.409304	0.245670	0.717538
C	2.162312	1.941537	-0.823194
C	2.688600	0.659329	-0.219723
C	2.101364	1.821398	-2.281972
C	1.843278	-0.434649	-0.072254
C	4.017581	0.580836	0.164051
C	2.334268	-1.616539	0.458233
C	4.515530	-0.601381	0.691308
C	3.673924	-1.681995	0.827861
C	0.558383	-3.056380	-0.158728
C	-0.614343	-3.521467	0.416208
C	0.704871	-3.003019	-1.538732
C	-1.653108	-3.939403	-0.402616
C	-0.347984	-3.412815	-2.344181
C	-1.528255	-3.881863	-1.783274
H	-1.583947	1.754425	-0.546191
H	-0.885730	2.793398	2.290621
H	-2.271458	5.441804	1.575551
H	-3.655511	4.625867	0.850966
H	-2.907831	3.982041	2.313229
H	-2.279926	4.745831	-1.292633
H	-0.784739	5.293217	-0.542480
H	-0.815412	3.801299	-1.484541
H	-3.344107	1.836122	2.018586
H	2.835380	2.771897	-0.586104
H	0.801185	-0.371984	-0.362504
H	4.671054	1.436775	0.057266
H	5.550882	-0.682867	0.995378
H	-0.710427	-3.558153	1.494105
H	1.625730	-2.653090	-1.988841
H	-2.569023	-4.301740	0.045863
H	-0.236790	-3.370162	-3.419995
H	-2.343840	-4.201269	-2.418570

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	1.720861
Cl2	C15	1.723010
F3	C23	1.335727
O4	C16	1.417218
O4	C14	1.341267
O5	C14	1.203841
O6	C21	1.355809
O6	C24	1.372656
N7	C18	1.148249
C8	C9	1.499724
C8	C12	1.509592
C8	C10	1.516366
C8	C11	1.509531
C9	C10	1.520178
C9	C13	1.467385
C9	H30	1.082987
C10	H31	1.084235
C10	C14	1.474522
C11	H33	1.091610
C11	H32	1.091293
C11	H34	1.089525
C12	H36	1.091608
C12	H37	1.087880
C12	H35	1.091480
C13	H38	1.083264
C13	C15	1.327356
C16	C18	1.464985
C16	H39	1.094865
C16	C17	1.511692
C17	C19	1.390361
C17	C20	1.385509
C19	H40	1.083573
C19	C21	1.385407
C20	H41	1.082156
C20	C22	1.386936
C21	C23	1.391254
C22	H42	1.082152
C22	C23	1.376472
C24	C25	1.386414
C24	C26	1.388783
C25	H43	1.082793
C25	C27	1.387147
C26	H44	1.083065
C26	C28	1.387510
C27	H45	1.082276
C27	C29	1.387485
C28	H46	1.082386
C28	C29	1.388403
C29	H47	1.082035

Solvation input


CPCM Dielectric	-0.03315894Eh
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	-2149.93625509	Eh
Nuclear Repulsion	3085.85267490	Eh
Electronic Energy	-5235.78892999	Eh
One Electron Energy	-9085.06458004	Eh
Two Electron Energy	3849.27565005	Eh
Potential Energy	-4293.40953746	Eh
Kinetic Energy	2143.47328236	Eh
Virial Ratio	2.00301519
Dispersion correction	-0.027408091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14322	0.36077	-0.78245
y	22.20583	-20.62559	1.58024
z	-3.92446	4.50181	0.57734
μ [Debye]			4.71619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93625509	Eh
Final Single Point Energy	-2149.96366319
CPCM Dielectric	-0.03315894	Eh
Nuclear Repulsion	3085.8526749	Eh
Dispersion correction	-0.027408091	Eh

Report data

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