prodiamine_CONF10_gas

Title:	prodiamine_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378353
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H17F3N4O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
prodiamine_CONF10_gas
F	-3.872134	1.739546	-0.210549
F	-4.122888	-0.203710	-1.093806
F	-4.116679	0.008686	1.043300
O	1.243152	-2.401514	1.498643
O	0.100450	-3.383041	-0.012061
O	0.424557	3.490303	-0.307172
O	1.814545	2.268364	-1.380181
N	2.133650	-0.145993	0.079835
N	0.471675	-2.385439	0.577957
N	0.861969	2.416333	-0.652567
N	-2.267720	-2.130933	0.152463
C	0.781631	-0.003240	-0.002250
C	2.997438	0.765225	0.820196
C	2.827213	-1.181298	-0.669528
C	2.397498	1.423172	2.057631
C	3.756627	-0.624944	-1.745860
C	-0.085168	-1.108590	0.155155
C	0.147053	1.233512	-0.213806
C	-1.493302	-1.036537	0.051819
C	-2.055040	0.261690	-0.057321
C	-1.231694	1.354336	-0.172832
C	1.885596	0.460554	3.117803
C	4.418849	-1.754833	-2.520887
C	-3.537469	0.458732	-0.081232
H	3.834676	0.146983	1.159775
H	3.429210	1.533387	0.172885
H	2.098350	-1.817225	-1.173978
H	3.394698	-1.821652	0.014714
H	3.204515	2.028600	2.478339
H	1.615860	2.141868	1.807645
H	3.183244	0.015589	-2.417827
H	4.525828	0.007644	-1.297556
H	-1.661267	2.336598	-0.304407
H	2.637232	-0.285475	3.376284
H	1.630210	1.004373	4.026974
H	0.994173	-0.074082	2.797740
H	5.089929	-1.365550	-3.285497
H	5.006618	-2.399478	-1.865442
H	3.680554	-2.382583	-3.022628
H	-3.266917	-2.071847	0.120097
H	-1.863476	-3.040118	0.016550

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.330116
F2	C24	1.344192
F3	C24	1.342609
O4	N9	1.201290
O5	N9	1.217021
O6	N10	1.209975
O7	N10	1.207774
N8	C14	1.454108
N8	C13	1.457595
N8	C12	1.362010
N9	C17	1.455740
N10	C18	1.450063
N11	H41	1.004242
N11	H40	1.001466
N11	C19	1.344453
C12	C18	1.406059
C12	C17	1.413476
C13	H25	1.094762
C13	H26	1.093394
C13	C15	1.524489
C14	H27	1.090924
C14	H28	1.095573
C14	C16	1.527033
C15	H30	1.090860
C15	H29	1.093076
C15	C22	1.520737
C16	H32	1.092160
C16	C23	1.521793
C16	H31	1.091142
C17	C19	1.413758
C18	C21	1.384637
C19	C20	1.418751
C20	C21	1.372996
C20	C24	1.495658
C21	H33	1.080131
C22	H35	1.089749
C22	H34	1.090105
C22	H36	1.087617
C23	H37	1.089274
C23	H38	1.091168
C23	H39	1.091281

Total SCF energy

	Value	Units
Total Energy	-1325.03448628	Eh
Nuclear Repulsion	2366.43379804	Eh
Electronic Energy	-3691.46828432	Eh
One Electron Energy	-6520.38497799	Eh
Two Electron Energy	2828.91669366	Eh
Potential Energy	-2645.10281190	Eh
Kinetic Energy	1320.06832561	Eh
Virial Ratio	2.00376205
Dispersion correction	-0.024023376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.05238	-45.96432	0.08806
y	-6.89957	6.07067	-0.82890
z	2.47305	-2.41264	0.06041
μ [Debye]			2.12431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03448628	Eh
Final Single Point Energy	-1325.05850966
Nuclear Repulsion	2366.43379804	Eh
Dispersion correction	-0.024023376	Eh

Report data

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