Cyfluthrin_CONF140_water

Title:	Cyfluthrin_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455215
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_CONF140_water
Cl	-0.347142	0.080298	2.305043
Cl	-2.983068	-0.586843	3.284701
F	2.709879	-2.701639	2.015538
O	0.860329	2.277617	-1.013558
O	1.240699	3.295662	0.936926
O	1.308173	-2.850031	-0.199479
N	2.716889	1.552281	-3.648423
C	-2.123973	2.794494	-0.634474
C	-1.761622	1.506132	0.013900
C	-0.988108	2.767299	0.374900
C	-3.355295	3.526731	-0.155731
C	-1.877131	2.967242	-2.112940
C	-2.585163	0.858962	1.057353
C	0.460250	2.831491	0.140816
C	-2.049363	0.206423	2.079392
C	2.235052	1.904922	-1.104809
C	2.462994	0.641003	-0.315580
C	2.489490	1.715349	-2.532987
C	1.809577	-0.526946	-0.703829
C	3.210421	0.676826	0.849069
C	1.895359	-1.659665	0.083893
C	3.308196	-0.461669	1.639608
C	2.645856	-1.603373	1.256469
C	0.303920	-2.886693	-1.147064
C	0.534801	-3.583357	-2.320506
C	-0.916762	-2.276793	-0.897643
C	-0.482591	-3.675453	-3.261700
C	-1.919826	-2.365306	-1.851278
C	-1.706766	-3.063469	-3.033406
H	-1.217910	0.806219	-0.616146
H	-1.241794	3.199285	1.336080
H	-4.246106	3.136854	-0.651129
H	-3.505448	3.440879	0.920679
H	-3.281341	4.588288	-0.395120
H	-1.598977	3.996357	-2.343926
H	-1.106968	2.308045	-2.504897
H	-2.797525	2.746346	-2.656123
H	-3.665716	0.895153	0.980457
H	2.896578	2.704160	-0.758612
H	1.227134	-0.548154	-1.617447
H	3.713054	1.585261	1.151860
H	3.881492	-0.453954	2.556965
H	1.494679	-4.052259	-2.495029
H	-1.085456	-1.742688	0.028958
H	-0.310882	-4.223057	-4.178841
H	-2.873501	-1.889685	-1.663991
H	-2.494389	-3.133135	-3.771676

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	1.721738
Cl2	C15	1.718676
F3	C23	1.336590
O4	C16	1.427267
O4	C14	1.341424
O5	C14	1.207620
O6	C21	1.357224
O6	C24	1.381226
N7	C18	1.150000
C8	C9	1.487133
C8	C10	1.519791
C8	C11	1.510470
C8	C12	1.508852
C9	C10	1.522888
C9	H30	1.087409
C9	C13	1.478460
C10	H31	1.083898
C10	C14	1.468556
C11	H34	1.090724
C11	H33	1.090218
C11	H32	1.091315
C12	H35	1.090780
C12	H36	1.086886
C12	H37	1.091315
C13	C15	1.325689
C13	H38	1.083890
C16	C17	1.507425
C16	C18	1.463000
C16	H39	1.093732
C17	C20	1.384318
C17	C19	1.393483
C19	C21	1.382359
C19	H40	1.083692
C20	H41	1.081470
C20	C22	1.389490
C21	C23	1.393323
C22	H42	1.081791
C22	C23	1.374401
C24	C25	1.384057
C24	C26	1.387175
C25	C27	1.389034
C25	H43	1.082448
C26	C28	1.386864
C26	H44	1.082735
C27	H45	1.081897
C27	C29	1.387533
C28	C29	1.389335
C28	H46	1.082029
C29	H47	1.081779

Solvation input


CPCM Dielectric	-0.03767761Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.91909497	Eh
Nuclear Repulsion	3205.72920557	Eh
Electronic Energy	-5355.64830054	Eh
One Electron Energy	-9324.49193594	Eh
Two Electron Energy	3968.84363540	Eh
Potential Energy	-4293.38971100	Eh
Kinetic Energy	2143.47061604	Eh
Virial Ratio	2.00300843
Dispersion correction	-0.031509272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.06886	12.10839	-1.96046
y	15.36971	-14.63863	0.73108
z	-25.44229	25.04382	-0.39846
μ [Debye]			5.41389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91909497	Eh
Final Single Point Energy	-2149.95060424
CPCM Dielectric	-0.03767761	Eh
Nuclear Repulsion	3205.72920557	Eh
Dispersion correction	-0.031509272	Eh

Report data

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