prodiamine_CONF3_water

Title:	prodiamine_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378329
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_CONF3_water
F	-4.334071	0.072594	0.959993
F	-4.020592	1.768804	-0.316725
F	-4.269908	-0.182420	-1.174186
O	1.012245	-2.172301	1.764859
O	-0.117672	-3.380356	0.424299
O	0.248583	3.493620	-0.171805
O	1.628496	2.349947	-1.324436
N	1.962002	-0.184399	-0.001500
N	0.256488	-2.294827	0.828808
N	0.680025	2.432494	-0.575026
N	-2.454756	-2.119735	0.114522
C	0.615987	-0.015276	-0.000397
C	2.591015	-1.377932	-0.561019
C	2.839419	0.755154	0.692160
C	3.686661	-1.067205	-1.576215
C	3.708539	0.097940	1.760294
C	-0.267467	-1.103790	0.208589
C	-0.014844	1.234850	-0.183091
C	-1.679612	-1.038198	0.057283
C	-2.229596	0.268204	-0.077540
C	-1.398071	1.353462	-0.155406
C	3.181045	-0.445392	-2.866555
C	4.469566	1.162123	2.536588
C	-3.705813	0.484199	-0.154376
H	3.009003	-2.006115	0.229238
H	1.832060	-1.966754	-1.077883
H	2.223131	1.500193	1.195710
H	3.482682	1.285656	-0.013965
H	4.465371	-0.443595	-1.131112
H	4.165495	-2.023825	-1.798806
H	3.084117	-0.481429	2.442668
H	4.419646	-0.595883	1.307152
H	-1.825220	2.336513	-0.290309
H	2.416515	-1.071791	-3.330150
H	2.747683	0.540177	-2.707978
H	3.992340	-0.332209	-3.586187
H	5.086167	1.773738	1.875664
H	3.788386	1.830359	3.066179
H	5.129885	0.709525	3.276176
H	-3.455824	-2.071662	0.187872
H	-2.052608	-3.041929	0.133545

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	1.343855
F2	C24	1.332536
F3	C24	1.342608
O4	N9	1.209286
O5	N9	1.217373
O6	N10	1.214380
O7	N10	1.211621
N8	C14	1.460748
N8	C13	1.460561
N8	C12	1.356599
N9	C17	1.441447
N10	C18	1.439030
N11	H40	1.004902
N11	H41	1.006244
N11	C19	1.331858
C12	C17	1.417402
C12	C18	1.412140
C13	H26	1.090813
C13	H25	1.092627
C13	C15	1.525652
C14	C16	1.525847
C14	H28	1.092626
C14	H27	1.090164
C15	H29	1.092426
C15	H30	1.092680
C15	C22	1.518972
C16	C23	1.521276
C16	H31	1.091424
C16	H32	1.091971
C17	C19	1.421742
C18	C21	1.388579
C19	C20	1.423849
C20	C21	1.369409
C20	C24	1.493912
C21	H33	1.080298
C22	H34	1.091697
C22	H36	1.090358
C22	H35	1.088253
C23	H37	1.091371
C23	H38	1.091335
C23	H39	1.089888

Solvation input


CPCM Dielectric	-0.03034056Eh
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	-1325.04177783	Eh
Nuclear Repulsion	2342.25037098	Eh
Electronic Energy	-3667.29214881	Eh
One Electron Energy	-6471.74798666	Eh
Two Electron Energy	2804.45583785	Eh
Potential Energy	-2645.05730294	Eh
Kinetic Energy	1320.01552511	Eh
Virial Ratio	2.00380772
Dispersion correction	-0.023024457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.80066	-51.88521	-0.08455
y	-5.55842	3.94624	-1.61217
z	0.21729	-0.26529	-0.04800
μ [Debye]			4.10526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.04177783	Eh
Final Single Point Energy	-1325.06480229
CPCM Dielectric	-0.03034056	Eh
Nuclear Repulsion	2342.25037098	Eh
Dispersion correction	-0.023024457	Eh

Report data

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