Cyfluthrin_CONF286_octanol

Title:	Cyfluthrin_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455109
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_CONF286_octanol
Cl	-2.918155	3.181833	-2.448831
Cl	-5.449861	4.236296	-1.540094
F	4.235290	-2.095104	2.598240
O	-0.157447	0.757914	-0.723815
O	0.823096	2.738462	-0.378939
O	2.006095	-3.352646	1.838553
N	0.244366	-1.436560	-3.153765
C	-1.497027	3.161772	1.677390
C	-1.881834	3.790090	0.383975
C	-1.412648	2.350098	0.390704
C	-2.585836	2.727288	2.627999
C	-0.251032	3.639464	2.381574
C	-3.291473	4.086310	0.045222
C	-0.134236	2.017769	-0.255250
C	-3.816200	3.863648	-1.150936
C	1.032426	0.264116	-1.334565
C	1.924832	-0.389716	-0.311642
C	0.580303	-0.690865	-2.347915
C	1.548541	-1.600813	0.257669
C	3.084563	0.248166	0.108806
C	2.337777	-2.180736	1.234186
C	3.870855	-0.319452	1.100500
C	3.490936	-1.526823	1.647868
C	1.822229	-4.470182	1.065097
C	2.501666	-4.675956	-0.129090
C	0.940287	-5.423848	1.553689
C	2.281647	-5.849348	-0.838135
C	0.737813	-6.594079	0.837231
C	1.401908	-6.811450	-0.362987
H	-1.162948	4.496385	-0.024701
H	-2.182120	1.595062	0.278238
H	-2.902548	3.564264	3.253414
H	-3.467497	2.342103	2.114701
H	-2.221754	1.940311	3.290781
H	0.225750	2.824166	2.928998
H	0.486676	4.073189	1.710802
H	-0.520724	4.408359	3.108154
H	-3.926036	4.530316	0.803955
H	1.571256	1.061147	-1.855017
H	0.642361	-2.107532	-0.056002
H	3.380712	1.191113	-0.331954
H	4.776557	0.167162	1.438649
H	3.199591	-3.941201	-0.510785
H	0.418908	-5.249129	2.486923
H	2.810475	-6.008638	-1.769557
H	0.048786	-7.336300	1.219306
H	1.235923	-7.722595	-0.922901

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	1.719270
Cl2	C15	1.720221
F3	C23	1.334246
O4	C14	1.344368
O4	C16	1.425710
O5	C14	1.204650
O6	C24	1.371469
O6	C21	1.359649
N7	C18	1.148176
C8	C9	1.488550
C8	C12	1.508830
C8	C11	1.509284
C8	C10	1.523645
C9	C13	1.479724
C9	H30	1.087504
C9	C10	1.514516
C10	H31	1.083889
C10	C14	1.470386
C11	H34	1.091407
C11	H33	1.090490
C11	H32	1.091778
C12	H37	1.091720
C12	H36	1.087320
C12	H35	1.091652
C13	C15	1.325032
C13	H38	1.084199
C16	C18	1.463995
C16	H39	1.093831
C16	C17	1.506737
C17	C20	1.388757
C17	C19	1.390132
C19	H40	1.084581
C19	C21	1.383036
C20	C22	1.387048
C20	H41	1.082184
C21	C23	1.388708
C22	H42	1.082328
C22	C23	1.379020
C24	C25	1.389266
C24	C26	1.387812
C25	C27	1.388525
C25	H43	1.082892
C26	C28	1.386993
C26	H44	1.083184
C27	H45	1.082857
C27	C29	1.387569
C28	C29	1.388811
C28	H46	1.082419
C29	H47	1.082238

Solvation input


CPCM Dielectric	-0.03040359Eh
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	-2149.93669239	Eh
Nuclear Repulsion	2907.32583151	Eh
Electronic Energy	-5057.26252390	Eh
One Electron Energy	-8728.19161798	Eh
Two Electron Energy	3670.92909408	Eh
Potential Energy	-4293.40736903	Eh
Kinetic Energy	2143.47067664	Eh
Virial Ratio	2.00301661
Dispersion correction	-0.024410432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.08022	-10.02443	0.05579
y	-9.17737	10.21436	1.03699
z	19.16753	-17.63310	1.53443
μ [Debye]			4.70949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93669239	Eh
Final Single Point Energy	-2149.96110282
CPCM Dielectric	-0.03040359	Eh
Nuclear Repulsion	2907.32583151	Eh
Dispersion correction	-0.024410432	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License