acifluorfen_CONF6_water

Title:	acifluorfen_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365182
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H7ClF3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
acifluorfen_CONF6_water
Cl	-1.740823	0.762678	-2.911887
F	-5.212429	-2.289439	0.592901
F	-5.594249	-0.542814	1.785204
F	-6.068911	-0.534882	-0.311460
O	-0.026198	0.994822	-0.602883
O	4.849075	2.119811	1.487784
O	5.133734	2.198015	-0.736164
O	4.961920	-2.318983	1.084620
O	5.864269	-0.434895	0.649981
N	4.898469	-1.161736	0.744825
C	-1.233754	0.448710	-0.286264
C	1.137953	0.411131	-0.235364
C	-3.791483	-0.446830	0.278784
C	3.477872	0.759930	0.177430
C	2.235760	1.262072	-0.155021
C	3.606085	-0.605183	0.424520
C	-2.174091	0.332654	-1.302429
C	-1.569616	0.095228	1.011791
C	-3.456526	-0.105813	-1.023022
C	-2.845106	-0.358546	1.293299
C	1.271678	-0.950869	0.004118
C	2.513094	-1.454093	0.335732
C	-5.167675	-0.949489	0.584572
C	4.606015	1.745137	0.246006
H	2.105500	2.320051	-0.345476
H	-0.841933	0.190746	1.807675
H	-4.174345	-0.179834	-1.828540
H	-3.089159	-0.624859	2.312776
H	0.430638	-1.625645	-0.077435
H	2.621036	-2.515228	0.507177
H	5.563790	2.776566	1.512714

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	C17	1.721336
F2	C23	1.340723
F3	C23	1.337485
F4	C23	1.336787
O5	C11	1.362600
O5	C12	1.353149
O6	H31	0.970961
O6	C24	1.319648
O7	C24	1.203430
O8	N10	1.207770
O9	N10	1.212461
N10	C16	1.443123
C11	C18	1.386614
C11	C17	1.389350
C12	C15	1.391307
C12	C21	1.389344
C13	C23	1.496689
C13	C20	1.390203
C13	C19	1.386790
C14	C24	1.499347
C14	C15	1.380403
C14	C16	1.393207
C15	H25	1.082848
C16	C22	1.386781
C17	C19	1.383821
C18	H26	1.082625
C18	C20	1.382763
C19	H27	1.081482
C20	H28	1.081581
C21	H29	1.081352
C21	C22	1.379970
C22	H30	1.080302

Solvation input


CPCM Dielectric	-0.04141410Eh
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	-1728.40548973	Eh
Nuclear Repulsion	2133.62931345	Eh
Electronic Energy	-3862.03480319	Eh
One Electron Energy	-6615.74696880	Eh
Two Electron Energy	2753.71216561	Eh
Potential Energy	-3451.56497132	Eh
Kinetic Energy	1723.15948159	Eh
Virial Ratio	2.00304441
Dispersion correction	-0.014708879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.72742	-22.48179	-1.75438
y	2.51599	-2.10557	0.41042
z	5.69647	-4.52462	1.17184
μ [Debye]			5.46309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.40548973	Eh
Final Single Point Energy	-1728.42019861
CPCM Dielectric	-0.0414141	Eh
Nuclear Repulsion	2133.62931345	Eh
Dispersion correction	-0.014708879	Eh

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