prodiamine_CONF9_water

Title:	prodiamine_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378324
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_CONF9_water
F	-4.354867	0.034722	1.048756
F	-4.088780	1.793416	-0.152997
F	-4.334993	-0.120543	-1.092932
O	-0.113658	-3.344404	0.167531
O	1.059994	-2.246577	1.564365
O	1.541196	2.367568	-1.366707
O	0.220062	3.546327	-0.177180
N	1.915419	-0.093824	-0.002983
N	0.265912	-2.295329	0.654628
N	0.621443	2.475811	-0.584901
N	-2.479102	-2.089023	0.072268
C	0.565193	0.045521	-0.006853
C	2.568029	-1.174698	-0.731661
C	2.769080	0.832936	0.731511
C	3.580460	-0.665759	-1.752236
C	3.676255	0.135326	1.740805
C	-0.297391	-1.061675	0.160240
C	-0.075736	1.289862	-0.161680
C	-1.712990	-0.999677	0.044873
C	-2.275758	0.307389	-0.022913
C	-1.457159	1.404158	-0.099613
C	4.124810	-1.821546	-2.577040
C	4.451201	1.162944	2.550886
C	-3.756083	0.507645	-0.056733
H	3.060902	-1.876015	-0.052066
H	1.808136	-1.734232	-1.279336
H	2.133316	1.525933	1.284742
H	3.384213	1.429528	0.053064
H	3.101172	0.067393	-2.404662
H	4.406642	-0.155551	-1.252054
H	3.077204	-0.487256	2.407736
H	4.378435	-0.527390	1.230123
H	-1.894191	2.386847	-0.204327
H	3.333017	-2.308853	-3.148300
H	4.878812	-1.478189	-3.285178
H	4.589551	-2.579006	-1.943540
H	3.780490	1.800530	3.128989
H	5.130642	0.678128	3.251855
H	5.049531	1.810173	1.907501
H	-3.480594	-2.052453	0.143411
H	-2.072178	-3.008373	0.028450

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	1.343244
F2	C24	1.331601
F3	C24	1.342932
O4	N9	1.217331
O5	N9	1.208538
O6	N10	1.211975
O7	N10	1.213815
N8	C14	1.458459
N8	C13	1.457793
N8	C12	1.357403
N9	C17	1.443479
N10	C18	1.439323
N11	C19	1.332048
N11	H41	1.006336
N11	H40	1.004682
C12	C18	1.408242
C12	C17	1.413455
C13	H26	1.091084
C13	H25	1.093901
C13	C15	1.524995
C14	C16	1.525877
C14	H27	1.091103
C14	H28	1.092978
C15	H30	1.092278
C15	C22	1.520678
C15	H29	1.092194
C16	C23	1.520780
C16	H31	1.091452
C16	H32	1.092266
C17	C19	1.421645
C18	C21	1.387532
C19	C20	1.424684
C20	C21	1.370726
C20	C24	1.494192
C21	H33	1.080574
C22	H35	1.089896
C22	H36	1.091353
C22	H34	1.091211
C23	H39	1.091260
C23	H37	1.091133
C23	H38	1.089974

Solvation input


CPCM Dielectric	-0.03053786Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1325.04237670	Eh
Nuclear Repulsion	2326.61476589	Eh
Electronic Energy	-3651.65714259	Eh
One Electron Energy	-6440.46419543	Eh
Two Electron Energy	2788.80705284	Eh
Potential Energy	-2645.06572790	Eh
Kinetic Energy	1320.02335120	Eh
Virial Ratio	2.00380222
Dispersion correction	-0.022310276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.93071	-54.13621	-0.20551
y	-7.79116	6.33292	-1.45824
z	0.10222	-0.13102	-0.02880
μ [Debye]			3.74389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.0423767	Eh
Final Single Point Energy	-1325.06468698
CPCM Dielectric	-0.03053786	Eh
Nuclear Repulsion	2326.61476589	Eh
Dispersion correction	-0.022310276	Eh

Report data

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