prodiamine_CONF17_gas

Title:	prodiamine_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378349
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_CONF17_gas
F	-4.038220	0.562487	1.108989
F	-3.842531	1.548464	-0.791728
F	-4.114554	-0.582664	-0.707381
O	1.361816	-1.254079	2.471851
O	0.220727	-2.892709	1.710635
O	0.477475	2.898102	-1.957978
O	1.790408	1.262104	-2.386388
N	2.168052	-0.177466	-0.000072
N	0.572910	-1.728740	1.699882
N	0.878105	1.770557	-1.780722
N	-2.200268	-1.690452	1.348282
C	0.809913	-0.024652	-0.043615
C	3.064678	0.928762	0.298305
C	2.811719	-1.448273	-0.298881
C	2.479833	2.015571	1.189571
C	2.090431	-2.308568	-1.328066
C	-0.035265	-0.852165	0.711733
C	0.168960	0.961717	-0.807647
C	-1.446415	-0.810327	0.665766
C	-2.015276	0.267577	-0.058658
C	-1.203019	1.131480	-0.756714
C	3.546113	3.037637	1.560170
C	2.917011	-3.539440	-1.675186
C	-3.499051	0.454497	-0.117252
H	3.906087	0.488789	0.842216
H	3.485918	1.365744	-0.614795
H	3.024789	-2.028972	0.608400
H	3.787518	-1.192413	-0.720647
H	1.653165	2.538943	0.705720
H	2.070281	1.553477	2.090509
H	1.113868	-2.633339	-0.963966
H	1.909866	-1.708303	-2.222407
H	-1.642841	1.929742	-1.336660
H	3.959453	3.520619	0.673661
H	3.132720	3.819777	2.195355
H	4.372697	2.577085	2.103126
H	3.104557	-4.153610	-0.793272
H	2.402328	-4.163110	-2.404812
H	3.883533	-3.266694	-2.101281
H	-3.198475	-1.617779	1.382194
H	-1.795615	-2.548929	1.676184

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	1.343887
F2	C24	1.330286
F3	C24	1.342684
O4	N9	1.201504
O5	N9	1.216130
O6	N10	1.209662
O7	N10	1.207333
N8	C14	1.455522
N8	C13	1.454891
N8	C12	1.367403
N9	C17	1.454200
N10	C18	1.450512
N11	H40	1.001423
N11	C19	1.344895
N11	H41	1.004115
C12	C18	1.402672
C12	C17	1.403444
C13	H25	1.094251
C13	C15	1.522351
C13	H26	1.096425
C14	H27	1.098075
C14	H28	1.093405
C14	C16	1.523019
C15	H29	1.091517
C15	C22	1.522799
C15	H30	1.092224
C16	H32	1.092139
C16	C23	1.522752
C16	H31	1.091659
C17	C19	1.412518
C18	C21	1.383380
C19	C20	1.417840
C20	C21	1.375999
C20	C24	1.496650
C21	H33	1.080279
C22	H36	1.090940
C22	H35	1.089081
C22	H34	1.090880
C23	H37	1.090940
C23	H38	1.089136
C23	H39	1.090923

Total SCF energy

	Value	Units
Total Energy	-1325.03259901	Eh
Nuclear Repulsion	2363.15616464	Eh
Electronic Energy	-3688.18876365	Eh
One Electron Energy	-6513.82353486	Eh
Two Electron Energy	2825.63477121	Eh
Potential Energy	-2645.10059217	Eh
Kinetic Energy	1320.06799316	Eh
Virial Ratio	2.00376087
Dispersion correction	-0.023713600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.96921	-44.09989	-0.13067
y	-6.44747	5.67274	-0.77473
z	1.38056	-0.91591	0.46466
μ [Debye]			2.32012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03259901	Eh
Final Single Point Energy	-1325.05631261
Nuclear Repulsion	2363.15616464	Eh
Dispersion correction	-0.023713600	Eh

Report data

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