prodiamine_CONF8_water

Title:	prodiamine_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378325
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_CONF8_water
F	-4.349432	-0.173090	-0.885273
F	-4.204584	0.146089	1.234547
F	-4.040177	1.807549	-0.120593
O	1.085455	-2.474905	-1.201895
O	-0.062441	-3.290896	0.393171
O	1.535675	2.509373	1.190357
O	0.274309	3.583294	-0.154731
N	1.980848	-0.035143	-0.075534
N	0.311379	-2.349945	-0.283148
N	0.656384	2.550770	0.356918
N	-2.415361	-2.043219	0.266457
C	0.630625	0.079267	-0.016440
C	2.696459	-1.023916	0.725769
C	2.799224	0.922025	-0.817073
C	3.715077	-0.397391	1.673367
C	3.759874	0.274066	-1.809589
C	-0.231682	-1.044174	-0.000596
C	-0.022724	1.330401	0.012766
C	-1.646941	-0.964267	0.118851
C	-2.217127	0.333685	-0.006117
C	-1.403182	1.434122	-0.064761
C	4.300543	-1.458703	2.592108
C	3.084426	-0.321218	-3.033497
C	-3.695542	0.532580	0.053447
H	1.976770	-1.560381	1.344712
H	3.195748	-1.761643	0.091729
H	3.370330	1.551867	-0.132991
H	2.142394	1.577791	-1.390036
H	4.521639	0.079261	1.112894
H	3.230122	0.382699	2.264192
H	4.439315	1.069167	-2.125947
H	4.388469	-0.470676	-1.315831
H	-1.842616	2.421377	-0.073552
H	3.531146	-1.910124	3.220715
H	4.775371	-2.259418	2.022467
H	5.056465	-1.031236	3.250633
H	2.478625	0.427837	-3.547103
H	3.825440	-0.687202	-3.744991
H	2.434035	-1.156317	-2.784343
H	-3.415008	-2.014354	0.170792
H	-2.013397	-2.948273	0.442260

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	1.344149
F2	C24	1.342943
F3	C24	1.332145
O4	N9	1.207851
O5	N9	1.217595
O6	N10	1.212224
O7	N10	1.214031
N8	C14	1.461434
N8	C13	1.460088
N8	C12	1.356349
N9	C17	1.442147
N10	C18	1.438377
N11	C19	1.332814
N11	H41	1.005786
N11	H40	1.004629
C12	C17	1.416314
C12	C18	1.411756
C13	H25	1.090338
C13	C15	1.525798
C13	H26	1.093406
C14	H27	1.091252
C14	C16	1.525709
C14	H28	1.090753
C15	C22	1.520933
C15	H29	1.091728
C15	H30	1.092152
C16	C23	1.519389
C16	H31	1.092661
C16	H32	1.092506
C17	C19	1.422537
C18	C21	1.386518
C19	C20	1.423168
C20	C24	1.492923
C20	C21	1.370003
C21	H33	1.080672
C22	H35	1.091374
C22	H34	1.091283
C22	H36	1.089863
C23	H37	1.091728
C23	H39	1.087417
C23	H38	1.090536

Solvation input


CPCM Dielectric	-0.02984546Eh
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	-1325.04103018	Eh
Nuclear Repulsion	2342.72805436	Eh
Electronic Energy	-3667.76908454	Eh
One Electron Energy	-6472.67392033	Eh
Two Electron Energy	2804.90483579	Eh
Potential Energy	-2645.06886074	Eh
Kinetic Energy	1320.02783056	Eh
Virial Ratio	2.00379780
Dispersion correction	-0.022947672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.30757	-51.33142	-0.02385
y	-9.46098	8.14326	-1.31771
z	-1.46421	1.51685	0.05264
μ [Debye]			3.35258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.04103018	Eh
Final Single Point Energy	-1325.06397785
CPCM Dielectric	-0.02984546	Eh
Nuclear Repulsion	2342.72805436	Eh
Dispersion correction	-0.022947672	Eh

Report data

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