Cyfluthrin_CONF30_octanol

Title:	Cyfluthrin_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455114
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_CONF30_octanol
Cl	-5.144353	1.530516	0.725239
Cl	-5.633851	4.127821	-0.430093
F	4.156904	-2.998306	-1.887126
O	1.187750	2.024240	0.215017
O	-0.210733	0.372107	0.774038
O	3.069585	-3.419226	0.500017
N	4.004271	3.256346	1.405048
C	-1.528092	1.297988	-1.943368
C	-2.372921	1.703512	-0.769622
C	-0.898973	2.054002	-0.787331
C	-1.625456	2.052652	-3.247135
C	-1.257696	-0.174453	-2.134554
C	-3.354891	2.790517	-0.856126
C	0.013169	1.375943	0.148990
C	-4.541911	2.805408	-0.262645
C	2.219139	1.398190	0.974991
C	2.807379	0.226745	0.228947
C	3.213812	2.448249	1.202602
C	2.674356	-1.049808	0.753100
C	3.420878	0.418573	-1.004369
C	3.134798	-2.144996	0.037521
C	3.895020	-0.669164	-1.717612
C	3.732002	-1.936916	-1.197537
C	1.909273	-3.886091	1.061360
C	2.046476	-4.834016	2.065223
C	0.652705	-3.482232	0.628841
C	0.911677	-5.385608	2.640463
C	-0.472828	-4.035958	1.222720
C	-0.351850	-4.985956	2.227387
H	-2.634598	0.889294	-0.103437
H	-0.641732	3.085073	-1.002511
H	-1.700732	3.131738	-3.116552
H	-0.739543	1.861199	-3.855251
H	-2.495597	1.721937	-3.817403
H	-0.266187	-0.337461	-2.562216
H	-1.329385	-0.750166	-1.214210
H	-1.988344	-0.587865	-2.832323
H	-3.097695	3.660965	-1.447808
H	1.850945	1.081674	1.955923
H	2.202570	-1.196532	1.717283
H	3.532813	1.412184	-1.420241
H	4.374556	-0.539227	-2.679335
H	3.034420	-5.138142	2.387793
H	0.540228	-2.751911	-0.162798
H	1.019815	-6.126572	3.421901
H	-1.452896	-3.721603	0.887927
H	-1.235377	-5.413585	2.682432

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	1.721685
Cl2	C15	1.723122
F3	C23	1.335149
O4	C14	1.343238
O4	C16	1.425925
O5	C14	1.203538
O6	C21	1.357136
O6	C24	1.370909
N7	C18	1.148403
C8	C12	1.509221
C8	C11	1.509571
C8	C10	1.517817
C8	C9	1.501954
C9	C13	1.467422
C9	C10	1.515150
C9	H30	1.084079
C10	C14	1.472571
C10	H31	1.084243
C11	H32	1.089562
C11	H33	1.091467
C11	H34	1.091661
C12	H36	1.087942
C12	H35	1.092042
C12	H37	1.091622
C13	C15	1.327199
C13	H38	1.083475
C16	C17	1.508274
C16	H39	1.094521
C16	C18	1.464174
C17	C19	1.386369
C17	C20	1.390772
C19	H40	1.083402
C19	C21	1.386902
C20	H41	1.082932
C20	C22	1.384449
C21	C23	1.387558
C22	H42	1.082474
C22	C23	1.379945
C24	C26	1.388934
C24	C25	1.387490
C25	H43	1.082856
C25	C27	1.386695
C26	H44	1.082918
C26	C28	1.387851
C27	H45	1.082297
C27	C29	1.388112
C28	C29	1.387980
C28	H46	1.082330
C29	H47	1.081921

Solvation input


CPCM Dielectric	-0.03214074Eh
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	-2149.93897060	Eh
Nuclear Repulsion	2935.01746865	Eh
Electronic Energy	-5084.95643925	Eh
One Electron Energy	-8782.89456410	Eh
Two Electron Energy	3697.93812485	Eh
Potential Energy	-4293.40596442	Eh
Kinetic Energy	2143.46699382	Eh
Virial Ratio	2.00301940
Dispersion correction	-0.025067633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.11675	-10.91076	-0.79401
y	-13.77172	13.52952	-0.24220
z	-9.03105	7.80794	-1.22311
μ [Debye]			3.75733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9389706	Eh
Final Single Point Energy	-2149.96403823
CPCM Dielectric	-0.03214074	Eh
Nuclear Repulsion	2935.01746865	Eh
Dispersion correction	-0.025067633	Eh

Report data

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