prodiamine_CONF10_water

Title:	prodiamine_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378333
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_water
F	-3.860175	1.767126	-0.192163
F	-4.144305	-0.174317	-1.060496
F	-4.112177	0.053547	1.077315
O	1.262805	-2.421912	1.443047
O	0.075865	-3.393312	-0.031744
O	0.431839	3.483721	-0.331633
O	1.802905	2.256158	-1.409022
N	2.130312	-0.148749	0.065284
N	0.464431	-2.391241	0.538487
N	0.853137	2.395147	-0.669188
N	-2.288956	-2.118888	0.112567
C	0.781082	-0.013639	-0.019149
C	2.985956	0.773347	0.808480
C	2.839263	-1.185457	-0.674455
C	2.381911	1.414113	2.051629
C	3.763700	-0.619676	-1.748706
C	-0.089752	-1.119671	0.126757
C	0.147062	1.228401	-0.215563
C	-1.504780	-1.042649	0.038747
C	-2.057653	0.268026	-0.047138
C	-1.234262	1.355583	-0.158568
C	1.868287	0.436162	3.096156
C	4.472581	-1.744033	-2.486992
C	-3.536939	0.481801	-0.058543
H	3.833217	0.165518	1.137491
H	3.410120	1.550985	0.167830
H	2.123648	-1.833987	-1.180671
H	3.419486	-1.805564	0.015897
H	3.191169	2.009272	2.481294
H	1.599048	2.136289	1.813919
H	3.176933	-0.023485	-2.450507
H	4.504982	0.047809	-1.304412
H	-1.664736	2.338086	-0.286815
H	2.608733	-0.333797	3.318649
H	1.650035	0.961499	4.026239
H	0.948291	-0.058984	2.787227
H	5.140788	-1.349321	-3.252323
H	5.072862	-2.350268	-1.806576
H	3.760749	-2.407577	-2.981202
H	-3.286877	-2.059801	0.211257
H	-1.907447	-3.048998	0.086574

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	1.332065
F2	C24	1.342868
F3	C24	1.343307
O4	N9	1.206885
O5	N9	1.216673
O6	N10	1.215084
O7	N10	1.211912
N8	C14	1.457597
N8	C13	1.461071
N8	C12	1.358604
N9	C17	1.446904
N10	C18	1.437224
N11	H41	1.005649
N11	C19	1.333669
N11	H40	1.004528
C12	C18	1.408270
C12	C17	1.415255
C13	H25	1.093415
C13	H26	1.093192
C13	C15	1.523440
C14	H27	1.090390
C14	H28	1.094430
C14	C16	1.526010
C15	H30	1.091292
C15	H29	1.092577
C15	C22	1.520274
C16	H31	1.091908
C16	C23	1.520446
C16	H32	1.091986
C17	C19	1.419853
C18	C21	1.388337
C19	C20	1.425101
C20	C21	1.368638
C20	C24	1.494696
C21	H33	1.080309
C22	H35	1.090260
C22	H34	1.091146
C22	H36	1.089495
C23	H37	1.089968
C23	H38	1.091249
C23	H39	1.091439

Solvation input


CPCM Dielectric	-0.03031413Eh
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	-1325.03951408	Eh
Nuclear Repulsion	2366.43660356	Eh
Electronic Energy	-3691.47611764	Eh
One Electron Energy	-6520.20428755	Eh
Two Electron Energy	2828.72816991	Eh
Potential Energy	-2645.06248140	Eh
Kinetic Energy	1320.02296732	Eh
Virial Ratio	2.00380035
Dispersion correction	-0.024019937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.12686	-46.39398	-0.26712
y	-7.03902	5.70792	-1.33110
z	2.64002	-2.37229	0.26773
μ [Debye]			3.51730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03951408	Eh
Final Single Point Energy	-1325.06353402
CPCM Dielectric	-0.03031413	Eh
Nuclear Repulsion	2366.43660356	Eh
Dispersion correction	-0.024019937	Eh

Report data

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