prodiamine_CONF30_water

Title:	prodiamine_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378328
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_CONF30_water
F	-3.938903	1.706321	-0.365412
F	-4.153960	-0.244888	-1.232424
F	-4.243644	0.001394	0.901829
O	0.126652	-3.388099	0.073701
O	1.047014	-2.348026	1.692310
O	0.332537	3.475173	-0.187034
O	1.777168	2.302943	-1.228039
N	2.056771	-0.167022	0.181781
N	0.385197	-2.369164	0.683908
N	0.784202	2.405212	-0.540480
N	-2.330062	-2.169474	0.066165
C	0.706401	-0.023876	0.059769
C	2.815940	-1.145668	-0.594672
C	2.845423	0.777386	0.962677
C	3.044219	-0.744123	-2.047453
C	3.483809	0.136478	2.191444
C	-0.163260	-1.123933	0.190181
C	0.070071	1.215155	-0.160361
C	-1.569391	-1.073900	0.020150
C	-2.131797	0.227004	-0.111959
C	-1.312909	1.324004	-0.176986
C	1.783795	-0.768035	-2.898982
C	4.289131	1.165517	2.970079
C	-3.610219	0.425349	-0.204052
H	3.776268	-1.272417	-0.097164
H	2.360476	-2.135449	-0.590002
H	2.205401	1.581414	1.325567
H	3.620140	1.234578	0.339942
H	3.526654	0.234739	-2.097775
H	3.764018	-1.458520	-2.456049
H	2.700377	-0.281938	2.826803
H	4.134522	-0.691733	1.902259
H	-1.747241	2.302055	-0.325369
H	1.267152	-1.726023	-2.808067
H	1.076358	0.014618	-2.625173
H	2.025146	-0.622169	-3.952476
H	4.764701	0.715347	3.841378
H	5.076987	1.603689	2.354919
H	3.655642	1.980450	3.325018
H	-3.334101	-2.136755	0.067433
H	-1.926882	-3.090723	0.044867

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	1.332276
F2	C24	1.342543
F3	C24	1.343108
O4	N9	1.215494
O5	N9	1.206368
O6	N10	1.213978
O7	N10	1.212096
N8	C13	1.461836
N8	C14	1.457284
N8	C12	1.363406
N9	C17	1.447471
N10	C18	1.438996
N11	H40	1.004573
N11	H41	1.005837
N11	C19	1.334549
C12	C17	1.408348
C12	C18	1.410167
C13	H26	1.089558
C13	C15	1.524442
C13	H25	1.088949
C14	C16	1.525834
C14	H27	1.089852
C14	H28	1.094079
C15	H30	1.093355
C15	C22	1.521296
C15	H29	1.092450
C16	C23	1.521097
C16	H31	1.092025
C16	H32	1.092240
C17	C19	1.417257
C18	C21	1.387357
C19	C20	1.423413
C20	C24	1.494508
C20	C21	1.370480
C21	H33	1.080391
C22	H34	1.092212
C22	H36	1.090586
C22	H35	1.089947
C23	H37	1.089946
C23	H39	1.091515
C23	H38	1.091391

Solvation input


CPCM Dielectric	-0.03060594Eh
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	-1325.03917017	Eh
Nuclear Repulsion	2361.88706815	Eh
Electronic Energy	-3686.92623831	Eh
One Electron Energy	-6511.05690307	Eh
Two Electron Energy	2824.13066475	Eh
Potential Energy	-2645.06196681	Eh
Kinetic Energy	1320.02279664	Eh
Virial Ratio	2.00380022
Dispersion correction	-0.024070379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.48253	-46.76034	-0.27781
y	-4.77712	3.26949	-1.50763
z	1.61040	-1.59577	0.01463
μ [Debye]			3.89678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03917017	Eh
Final Single Point Energy	-1325.06324054
CPCM Dielectric	-0.03060594	Eh
Nuclear Repulsion	2361.88706815	Eh
Dispersion correction	-0.024070379	Eh

Report data

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