Cyfluthrin_CONF328_octanol

Title:	Cyfluthrin_CONF328_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455129
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_CONF328_octanol
Cl	-2.708546	3.075264	-2.486436
Cl	-5.409804	3.704537	-1.680331
F	4.559130	-2.110383	2.611409
O	0.234179	0.686387	-0.816567
O	0.858693	2.738086	-0.175703
O	2.858120	-3.559792	1.250319
N	1.185197	-1.012396	-3.486015
C	-1.638281	2.499098	1.705398
C	-1.988298	3.301155	0.500700
C	-1.344766	1.944930	0.315559
C	-2.739261	1.785273	2.451089
C	-0.521213	2.976779	2.600131
C	-3.389521	3.502809	0.070830
C	0.019676	1.875582	-0.226878
C	-3.782804	3.432588	-1.192539
C	1.537371	0.437570	-1.341545
C	2.391828	-0.266500	-0.319184
C	1.327200	-0.374887	-2.541449
C	2.194577	-1.619536	-0.054138
C	3.325358	0.461776	0.402398
C	2.928824	-2.244766	0.939088
C	4.066947	-0.160251	1.397317
C	3.856314	-1.494039	1.656961
C	1.741437	-4.295280	0.937824
C	0.473558	-3.895873	1.337523
C	1.936873	-5.490035	0.263964
C	-0.611492	-4.707809	1.041927
C	0.843268	-6.298764	-0.013128
C	-0.432534	-5.908963	0.368051
H	-1.330880	4.142845	0.296123
H	-1.997600	1.138586	0.001417
H	-3.207905	2.455089	3.174784
H	-3.520767	1.408210	1.790393
H	-2.336344	0.934022	3.002518
H	-0.941321	3.560781	3.421158
H	0.017001	2.134655	3.038951
H	0.199648	3.610750	2.089169
H	-4.132638	3.749195	0.820869
H	2.019466	1.366801	-1.658379
H	1.474922	-2.189974	-0.629489
H	3.482449	1.511924	0.196521
H	4.800781	0.390804	1.970897
H	0.329265	-2.966448	1.874591
H	2.934748	-5.786533	-0.033954
H	-1.602451	-4.399555	1.348875
H	0.993245	-7.235057	-0.534963
H	-1.283230	-6.539449	0.145543

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	1.719267
Cl2	C15	1.720182
F3	C23	1.335965
O4	C16	1.426822
O4	C14	1.344593
O5	C14	1.204359
O6	C24	1.373163
O6	C21	1.353203
N7	C18	1.148385
C8	C9	1.488994
C8	C12	1.508830
C8	C11	1.509224
C8	C10	1.524764
C9	C13	1.479486
C9	H30	1.087425
C9	C10	1.512533
C10	H31	1.084006
C10	C14	1.469949
C11	H32	1.091794
C11	H34	1.091350
C11	H33	1.090618
C12	H35	1.091620
C12	H37	1.087493
C12	H36	1.091517
C13	C15	1.325030
C13	H38	1.084199
C16	H39	1.093741
C16	C17	1.506995
C16	C18	1.464250
C17	C19	1.392790
C17	C20	1.386559
C19	H40	1.083666
C19	C21	1.384388
C20	H41	1.081607
C20	C22	1.388069
C21	C23	1.392541
C22	C23	1.375053
C22	H42	1.082205
C24	C25	1.388093
C24	C26	1.385540
C25	H43	1.083094
C25	C27	1.387065
C26	H44	1.082784
C26	C28	1.388090
C27	H45	1.082237
C27	C29	1.388851
C28	H46	1.082335
C28	C29	1.387412
C29	H47	1.081992

Solvation input


CPCM Dielectric	-0.03004914Eh
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	-2149.93685033	Eh
Nuclear Repulsion	2934.29538827	Eh
Electronic Energy	-5084.23223860	Eh
One Electron Energy	-8781.92116844	Eh
Two Electron Energy	3697.68892984	Eh
Potential Energy	-4293.41587060	Eh
Kinetic Energy	2143.47902026	Eh
Virial Ratio	2.00301278
Dispersion correction	-0.024427514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.98357	-3.84539	-0.86182
y	-9.89906	10.49592	0.59686
z	22.17456	-20.13627	2.03829
μ [Debye]			5.82600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93685033	Eh
Final Single Point Energy	-2149.96127785
CPCM Dielectric	-0.03004914	Eh
Nuclear Repulsion	2934.29538827	Eh
Dispersion correction	-0.024427514	Eh

Report data

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