acifluorfen_CONF5_gas

Title:	acifluorfen_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365194
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_CONF5_gas
Cl	-0.975809	-0.474112	-2.516859
F	-5.656973	-0.659800	1.694749
F	-5.855112	-1.084824	-0.406554
F	-4.808806	-2.457941	0.871794
O	-0.098799	1.365131	-0.403902
O	5.452741	0.823804	-1.301837
O	4.836020	2.755624	-0.351237
O	5.634150	-0.152521	1.283413
O	4.809008	-2.129893	1.208590
N	4.748284	-0.936854	1.045944
C	-1.289557	0.757925	-0.147522
C	1.051185	0.726393	-0.077059
C	-3.730636	-0.447111	0.361013
C	3.454467	0.840180	-0.092543
C	2.227382	1.395837	-0.399591
C	3.489323	-0.385888	0.567909
C	-1.832414	-0.131838	-1.070288
C	-1.974523	1.047925	1.018101
C	-3.051797	-0.732682	-0.817215
C	-3.197104	0.449094	1.274342
C	1.095505	-0.511054	0.549872
C	2.323273	-1.060488	0.874528
C	-5.022348	-1.159599	0.634330
C	4.665746	1.589286	-0.554336
H	2.175248	2.351360	-0.904354
H	-1.547083	1.749529	1.721959
H	-3.458386	-1.423129	-1.544146
H	-3.718522	0.686403	2.190159
H	0.192563	-1.047100	0.807291
H	2.366205	-2.010607	1.387032
H	6.235833	1.331370	-1.554904

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	1.715661
F2	C23	1.333055
F3	C23	1.335113
F4	C23	1.337042
O5	C11	1.361005
O5	C12	1.355461
O6	C24	1.328187
O6	H31	0.966902
O7	C24	1.196071
O8	N10	1.206784
O9	N10	1.205605
N10	C16	1.455013
C11	C18	1.382735
C11	C17	1.392074
C12	C15	1.391266
C12	C21	1.387906
C13	C20	1.386366
C13	C23	1.500287
C13	C19	1.389458
C14	C24	1.497201
C14	C15	1.381583
C14	C16	1.393074
C15	H25	1.081909
C16	C22	1.381584
C17	C19	1.382734
C18	C20	1.385266
C18	H26	1.081836
C19	H27	1.081878
C20	H28	1.080238
C21	H29	1.081163
C21	C22	1.383725
C22	H30	1.080384

Total SCF energy

	Value	Units
Total Energy	-1728.39202457	Eh
Nuclear Repulsion	2159.17025923	Eh
Electronic Energy	-3887.56228380	Eh
One Electron Energy	-6667.15485525	Eh
Two Electron Energy	2779.59257145	Eh
Potential Energy	-3451.63889316	Eh
Kinetic Energy	1723.24686858	Eh
Virial Ratio	2.00298573
Dispersion correction	-0.015238887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.64158	-19.83516	-1.19358
y	6.35904	-6.15251	0.20653
z	3.35495	-3.64960	-0.29465
μ [Debye]			3.16870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.39202457	Eh
Final Single Point Energy	-1728.40726346
Nuclear Repulsion	2159.17025923	Eh
Dispersion correction	-0.015238887	Eh

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