acifluorfen_CONF2_gas

Title:	acifluorfen_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365197
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_CONF2_gas
Cl	-1.246764	2.318448	-0.756685
F	-5.106153	-2.075918	-1.324675
F	-6.052097	-1.360289	0.464844
F	-5.852386	-0.057343	-1.235000
O	-0.189161	0.593494	1.389914
O	5.293174	1.681819	0.663434
O	4.779861	0.764481	2.640454
O	4.671775	-1.069743	-2.138496
O	5.576717	-0.942539	-0.199140
N	4.647383	-0.819606	-0.959162
C	-1.394532	0.200749	0.895102
C	0.952534	0.254572	0.744305
C	-3.899823	-0.555754	-0.018602
C	3.356218	0.376831	0.781477
C	2.132276	0.676923	1.348274
C	3.384435	-0.370321	-0.393576
C	-2.024927	0.936766	-0.101114
C	-2.019820	-0.914205	1.429369
C	-3.277874	0.559116	-0.558062
C	-3.270553	-1.292159	0.977805
C	0.988671	-0.475102	-0.435591
C	2.213188	-0.784534	-0.999838
C	-5.236371	-1.007618	-0.531103
C	4.567061	0.921604	1.474151
H	2.084255	1.250269	2.264586
H	-1.522305	-1.474065	2.209983
H	-3.752036	1.148020	-1.330289
H	-3.748027	-2.161188	1.409339
H	0.082822	-0.819698	-0.914928
H	2.252171	-1.368705	-1.907769
H	6.076382	1.989226	1.139851

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	1.715913
F2	C23	1.337153
F3	C23	1.334802
F4	C23	1.333405
O5	C11	1.360885
O5	C12	1.354676
O6	H31	0.966896
O6	C24	1.327565
O7	C24	1.195924
O8	N10	1.205816
O9	N10	1.206817
N10	C16	1.454917
C11	C17	1.389808
C11	C18	1.385478
C12	C15	1.391025
C12	C21	1.387762
C13	C19	1.385919
C13	C20	1.389640
C13	C23	1.501066
C14	C15	1.381792
C14	C24	1.497570
C14	C16	1.392761
C15	H25	1.081970
C16	C22	1.382370
C17	C19	1.386109
C18	C20	1.382423
C18	H26	1.081814
C19	H27	1.080728
C20	H28	1.081395
C21	H29	1.081237
C21	C22	1.383317
C22	H30	1.080331

Total SCF energy

	Value	Units
Total Energy	-1728.39223570	Eh
Nuclear Repulsion	2156.04690636	Eh
Electronic Energy	-3884.43914206	Eh
One Electron Energy	-6660.91874905	Eh
Two Electron Energy	2776.47960699	Eh
Potential Energy	-3451.63235400	Eh
Kinetic Energy	1723.24011830	Eh
Virial Ratio	2.00298978
Dispersion correction	-0.015189229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.28705	-20.47466	-1.18761
y	-1.22308	1.54947	0.32639
z	5.56819	-5.33131	0.23688
μ [Debye]			3.18796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.3922357	Eh
Final Single Point Energy	-1728.40742493
Nuclear Repulsion	2156.04690636	Eh
Dispersion correction	-0.015189229	Eh

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