oxyfluorfen_CONF4_water

Title:	oxyfluorfen_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362929
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF4_water
Cl	-0.985381	1.604567	1.660917
F	-6.112925	-0.444887	0.242860
F	-5.400435	-2.421395	-0.199224
F	-5.142339	-1.598581	1.771492
O	-0.188669	0.949890	-1.100286
O	4.475474	1.506595	-0.708681
O	5.752404	-0.625925	0.037055
O	4.716544	-1.829477	1.455999
N	4.731363	-0.995774	0.572921
C	0.988746	0.441572	-0.651576
C	3.373955	0.788557	-0.528234
C	-1.363951	0.373785	-0.704547
C	2.107571	1.214503	-0.918096
C	3.470674	-0.450471	0.144635
C	-3.784935	-0.729580	0.057724
C	1.083596	-0.775759	0.014768
C	2.330398	-1.199741	0.411665
C	-1.871903	0.614531	0.567723
C	-2.072061	-0.412980	-1.593726
C	-3.081808	0.066829	0.952819
C	-3.287445	-0.960175	-1.217791
C	4.439035	2.757310	-1.406223
C	-5.107754	-1.301701	0.468262
C	4.395544	2.576106	-2.905817
H	1.966120	2.157430	-1.427409
H	0.220108	-1.394581	0.213607
H	2.417959	-2.148410	0.920715
H	-1.672088	-0.593429	-2.582577
H	-3.458440	0.266125	1.947015
H	-3.825306	-1.571654	-1.928638
H	3.615628	3.376323	-1.043173
H	5.363964	3.251205	-1.113607
H	5.244022	1.986970	-3.253375
H	3.478676	2.097068	-3.248604
H	4.453811	3.555787	-3.380654

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	C18	1.720804
F2	C23	1.339890
F3	C23	1.336007
F4	C23	1.337065
O5	C10	1.358688
O5	C12	1.367404
O6	C22	1.432543
O6	C11	1.327209
O7	N9	1.210977
O8	N9	1.214540
N9	C14	1.438792
C10	C16	1.391009
C10	C13	1.385722
C11	C14	1.413258
C11	C13	1.391816
C12	C18	1.390915
C12	C19	1.382410
C13	H25	1.080981
C14	C17	1.390302
C15	C23	1.498571
C15	C21	1.388384
C15	C20	1.389190
C16	C17	1.375428
C16	H26	1.080782
C17	H27	1.080172
C18	C20	1.382804
C19	C21	1.384885
C19	H28	1.081835
C20	H29	1.081664
C21	H30	1.080974
C22	H32	1.088600
C22	H31	1.092237
C22	C24	1.511128
C24	H35	1.090248
C24	H34	1.089783
C24	H33	1.089859

Solvation input


CPCM Dielectric	-0.03363071Eh
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	-1693.65804781	Eh
Nuclear Repulsion	2191.30548454	Eh
Electronic Energy	-3884.96353235	Eh
One Electron Energy	-6682.17369391	Eh
Two Electron Energy	2797.21016156	Eh
Potential Energy	-3382.06071175	Eh
Kinetic Energy	1688.40266395	Eh
Virial Ratio	2.00311264
Dispersion correction	-0.016485006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.90367	-35.79342	-1.88975
y	12.19030	-10.75426	1.43604
z	-17.77650	15.86095	-1.91555
μ [Debye]			7.75258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65804781	Eh
Final Single Point Energy	-1693.67453281
CPCM Dielectric	-0.03363071	Eh
Nuclear Repulsion	2191.30548454	Eh
Dispersion correction	-0.016485006	Eh

Report data

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