prodiamine_CONF15_gas

Title:	prodiamine_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378350
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_CONF15_gas
F	-3.705666	1.856196	-0.295614
F	-4.056475	-0.155910	-0.958675
F	-3.985318	0.282356	1.142921
O	1.303481	-2.201477	1.751816
O	0.062597	-3.384003	0.479921
O	0.635831	3.420790	-0.492921
O	2.030008	2.126866	-1.469445
N	2.209018	-0.320642	-0.116865
N	0.495133	-2.314763	0.868619
N	1.054664	2.323820	-0.785429
N	-2.257247	-2.021361	0.455541
C	0.868911	-0.077833	-0.064575
C	3.179498	0.471570	0.628100
C	2.775892	-1.464627	-0.819352
C	2.650279	1.154776	1.882022
C	2.013974	-1.952249	-2.045046
C	-0.036982	-1.105003	0.264590
C	0.293388	1.181101	-0.317917
C	-1.444365	-0.981699	0.207764
C	-1.946420	0.322974	-0.026593
C	-1.077288	1.364680	-0.246521
C	3.790228	1.804458	2.656145
C	1.831391	-0.902563	-3.130848
C	-3.418877	0.584610	-0.037785
H	3.946379	-0.237349	0.955637
H	3.684519	1.194248	-0.020826
H	2.976735	-2.301629	-0.139038
H	3.755337	-1.127265	-1.171063
H	1.909583	1.922366	1.653189
H	2.146289	0.413669	2.505965
H	2.599544	-2.786472	-2.440004
H	1.047853	-2.386615	-1.783907
H	-1.468219	2.353317	-0.436949
H	3.419249	2.298958	3.552779
H	4.532478	1.068817	2.969269
H	4.301276	2.557322	2.054716
H	1.162963	-0.100088	-2.825393
H	2.781407	-0.443248	-3.405600
H	1.408732	-1.354851	-4.027765
H	-3.253822	-1.922719	0.480164
H	-1.892293	-2.956863	0.438372

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	1.328779
F2	C24	1.342736
F3	C24	1.343979
O4	N9	1.202621
O5	N9	1.217147
O6	N10	1.210093
O7	N10	1.207462
N8	C14	1.457236
N8	C13	1.457534
N8	C12	1.362930
N9	C17	1.453106
N10	C18	1.450488
N11	H41	1.004316
N11	H40	1.001748
N11	C19	1.342784
C12	C18	1.407240
C12	C17	1.408570
C13	C15	1.522880
C13	H26	1.094721
C13	H25	1.094510
C14	H28	1.093996
C14	H27	1.097150
C14	C16	1.523358
C15	H30	1.092040
C15	C22	1.523429
C15	H29	1.090958
C16	H31	1.093075
C16	C23	1.521231
C16	H32	1.090989
C17	C19	1.413917
C18	C21	1.384757
C19	C20	1.417446
C20	C21	1.374376
C20	C24	1.495563
C21	H33	1.080043
C22	H36	1.090730
C22	H34	1.089086
C22	H35	1.090940
C23	H39	1.089801
C23	H38	1.090408
C23	H37	1.088147

Total SCF energy

	Value	Units
Total Energy	-1325.03201871	Eh
Nuclear Repulsion	2387.13242710	Eh
Electronic Energy	-3712.16444581	Eh
One Electron Energy	-6561.80675723	Eh
Two Electron Energy	2849.64231142	Eh
Potential Energy	-2645.10593716	Eh
Kinetic Energy	1320.07391845	Eh
Virial Ratio	2.00375593
Dispersion correction	-0.024771262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.60557	-41.70102	-0.09545
y	-5.62577	4.64133	-0.98444
z	-1.19644	1.21923	0.02279
μ [Debye]			2.51465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03201871	Eh
Final Single Point Energy	-1325.05678997
Nuclear Repulsion	2387.1324271	Eh
Dispersion correction	-0.024771262	Eh

Report data

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