prodiamine_CONF9_gas

Title:	prodiamine_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378343
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_CONF9_gas
F	-4.344809	0.056061	1.050600
F	-4.087618	1.789302	-0.196919
F	-4.331240	-0.152008	-1.086436
O	-0.109674	-3.340021	0.124467
O	1.035583	-2.269245	1.573874
O	1.568397	2.332230	-1.401152
O	0.236686	3.534061	-0.234271
N	1.915051	-0.107543	0.005502
N	0.261289	-2.309769	0.655310
N	0.645512	2.468930	-0.634353
N	-2.484386	-2.080187	0.202097
C	0.561122	0.038946	-0.017057
C	2.570386	-1.170280	-0.738788
C	2.756767	0.817563	0.747836
C	3.573671	-0.643978	-1.761165
C	3.665621	0.118909	1.755657
C	-0.303029	-1.058968	0.174763
C	-0.070618	1.280737	-0.206270
C	-1.712860	-0.987091	0.086054
C	-2.272897	0.310426	-0.034449
C	-1.447665	1.403250	-0.151850
C	4.138777	-1.782056	-2.598483
C	4.444986	1.139633	2.573104
C	-3.754563	0.507913	-0.068761
H	3.065236	-1.880978	-0.068864
H	1.809675	-1.730620	-1.285258
H	2.109631	1.498801	1.303965
H	3.361025	1.434350	0.076905
H	3.082270	0.093579	-2.397923
H	4.393327	-0.124613	-1.258487
H	3.065197	-0.514247	2.410638
H	4.369489	-0.540791	1.241701
H	-1.876891	2.386389	-0.278902
H	3.354838	-2.290052	-3.162318
H	4.872153	-1.415322	-3.315489
H	4.633436	-2.529900	-1.976514
H	3.777882	1.783007	3.148766
H	5.115179	0.648671	3.277666
H	5.052956	1.783414	1.935554
H	-3.483515	-2.022969	0.238968
H	-2.078739	-2.993758	0.106224

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	1.343700
F2	C24	1.330153
F3	C24	1.343024
O4	N9	1.216892
O5	N9	1.202054
O6	N10	1.207636
O7	N10	1.209011
N8	C14	1.454430
N8	C13	1.453562
N8	C12	1.362018
N9	C17	1.453920
N10	C18	1.451861
N11	H40	1.001445
N11	C19	1.342973
N11	H41	1.004168
C12	C17	1.410307
C12	C18	1.406038
C13	H26	1.091463
C13	H25	1.094882
C13	C15	1.526050
C14	C16	1.526380
C14	H27	1.091856
C14	H28	1.093482
C15	H30	1.092823
C15	C22	1.521732
C15	H29	1.091296
C16	C23	1.522336
C16	H32	1.093062
C16	H31	1.091053
C17	C19	1.414447
C18	C21	1.383557
C19	C20	1.418349
C20	C21	1.374429
C20	C24	1.495163
C21	H33	1.080250
C22	H35	1.089234
C22	H36	1.091239
C22	H34	1.091114
C23	H39	1.091124
C23	H37	1.091029
C23	H38	1.089316

Total SCF energy

	Value	Units
Total Energy	-1325.03746923	Eh
Nuclear Repulsion	2326.73378024	Eh
Electronic Energy	-3651.77124947	Eh
One Electron Energy	-6440.98784777	Eh
Two Electron Energy	2789.21659830	Eh
Potential Energy	-2645.10725371	Eh
Kinetic Energy	1320.06978448	Eh
Virial Ratio	2.00376320
Dispersion correction	-0.022387993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.85191	-53.70728	0.14463
y	-7.63643	6.71020	-0.92623
z	0.33168	-0.31482	0.01686
μ [Debye]			2.38322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03746923	Eh
Final Single Point Energy	-1325.05985722
Nuclear Repulsion	2326.73378024	Eh
Dispersion correction	-0.022387993	Eh

Report data

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