Transfluthrin_CONF12_water

Title:	Transfluthrin_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414277
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF12_water
Cl	-1.379852	1.460515	1.720029
Cl	-3.725925	2.809667	0.721614
F	0.865863	1.633239	-1.012881
F	3.970753	-1.892988	-0.738534
F	4.791972	-0.981828	1.629553
F	1.656089	2.501181	1.388274
O	0.486241	-0.752078	-2.343594
O	0.436057	-2.299728	-0.733892
C	-2.673920	-2.112757	-0.882143
C	-1.594868	-1.263588	-1.500479
C	-2.237107	-0.874602	-0.163456
C	-2.371797	-3.441664	-0.232118
C	-3.988034	-2.114036	-1.627690
C	-3.032241	0.356196	-0.099360
C	-0.147909	-1.537654	-1.467240
C	-2.747271	1.393070	0.678548
C	1.908060	-0.690763	-2.271799
C	2.381869	-0.168642	-0.942276
C	1.822462	0.964071	-0.368990
C	3.388999	-0.804024	-0.234969
C	3.817342	-0.333104	0.991784
C	2.237189	1.421243	0.867408
C	3.241833	0.781018	1.561345
H	-1.910950	-0.663022	-2.345581
H	-1.598685	-1.058218	0.693625
H	-2.167355	-4.206976	-0.981924
H	-1.531105	-3.404635	0.455486
H	-3.244799	-3.765063	0.337032
H	-4.007181	-2.936754	-2.343790
H	-4.821423	-2.254442	-0.937757
H	-4.163355	-1.195670	-2.187237
H	-3.904489	0.444368	-0.735679
H	2.200648	-0.012949	-3.072190
H	2.346054	-1.663780	-2.490450
H	3.572049	1.147883	2.524366

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	C16	1.720194
Cl2	C16	1.722314
F3	C19	1.333215
F4	C20	1.333363
F5	C21	1.333228
F6	C22	1.332383
O7	C17	1.424950
O7	C15	1.336889
O8	C15	1.208128
C9	C10	1.505915
C9	C12	1.509902
C9	C13	1.510873
C9	C11	1.496778
C10	C11	1.533431
C10	H24	1.083875
C10	C15	1.473061
C11	C14	1.466700
C11	H25	1.084382
C12	H27	1.086708
C12	H28	1.091170
C12	H26	1.090737
C13	H30	1.090990
C13	H29	1.090885
C13	H31	1.089599
C14	C16	1.327199
C14	H32	1.083279
C17	H34	1.089224
C17	H33	1.088883
C17	C18	1.504904
C18	C19	1.387311
C18	C20	1.385029
C19	C22	1.381913
C20	C21	1.382088
C21	C23	1.377272
C22	C23	1.378676
C23	H35	1.082147

Solvation input


CPCM Dielectric	-0.02510882Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15242945	Eh
Nuclear Repulsion	2365.16379018	Eh
Electronic Energy	-4414.31621963	Eh
One Electron Energy	-7527.51694002	Eh
Two Electron Energy	3113.20072040	Eh
Potential Energy	-4092.71383352	Eh
Kinetic Energy	2043.56140407	Eh
Virial Ratio	2.00273592
Dispersion correction	-0.019088837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.01064	21.35251	-0.65813
y	-25.37662	25.21767	-0.15895
z	-14.65549	13.51758	-1.13791
μ [Debye]			3.36558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15242945	Eh
Final Single Point Energy	-2049.17151828
CPCM Dielectric	-0.02510882	Eh
Nuclear Repulsion	2365.16379018	Eh
Dispersion correction	-0.019088837	Eh

Report data

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