prodiamine_CONF7_water

Title:	prodiamine_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378326
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_CONF7_water
F	-4.161517	-0.014196	-1.067754
F	-4.155573	-0.205964	1.072014
F	-3.957446	1.730074	0.169214
O	0.236447	-3.234007	-0.351710
O	1.239614	-2.391345	1.327334
O	1.620041	2.498154	-1.305751
O	0.283713	3.627684	-0.084824
N	2.107753	0.070515	0.119918
N	0.517930	-2.292208	0.364747
N	0.713644	2.572793	-0.504043
N	-2.219223	-2.095321	-0.125778
C	0.752212	0.134213	0.032448
C	2.909083	-0.861969	-0.672711
C	2.872052	1.074329	0.856482
C	2.425914	-1.042572	-2.106841
C	3.721548	0.480419	1.975523
C	-0.073436	-1.008584	0.065903
C	0.061983	1.360168	-0.086418
C	-1.490935	-0.981275	-0.042744
C	-2.099886	0.302347	0.031086
C	-1.318824	1.429469	0.000450
C	3.408814	-1.896834	-2.892079
C	2.916777	0.014150	3.177673
C	-3.586247	0.456197	0.050295
H	3.908011	-0.424208	-0.715918
H	3.043304	-1.831520	-0.184552
H	2.192962	1.791342	1.318723
H	3.517122	1.624060	0.166441
H	1.439104	-1.507441	-2.148287
H	2.326491	-0.060351	-2.574413
H	4.347509	-0.329731	1.593324
H	4.412115	1.268074	2.287300
H	-1.787833	2.401990	-0.043674
H	3.543384	-2.876038	-2.429378
H	3.057927	-2.060306	-3.910788
H	4.389273	-1.421648	-2.951934
H	2.221391	-0.782589	2.923204
H	3.573018	-0.364053	3.962348
H	2.336556	0.835722	3.602078
H	-3.222082	-2.096339	-0.068782
H	-1.791810	-2.993348	-0.275184

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	1.342475
F2	C24	1.344061
F3	C24	1.332176
O4	N9	1.216359
O5	N9	1.207158
O6	N10	1.212379
O7	N10	1.213829
N8	C14	1.460932
N8	C13	1.462845
N8	C12	1.359853
N9	C17	1.444546
N10	C18	1.438587
N11	C19	1.333565
N11	H41	1.005712
N11	H40	1.004478
C12	C18	1.411917
C12	C17	1.410248
C13	H25	1.091494
C13	H26	1.093775
C13	C15	1.524073
C14	H27	1.090384
C14	H28	1.092921
C14	C16	1.525328
C15	C22	1.520676
C15	H30	1.092367
C15	H29	1.091611
C16	H31	1.092816
C16	H32	1.092926
C16	C23	1.519943
C17	C19	1.421919
C18	C21	1.385271
C19	C20	1.422659
C20	C21	1.371642
C20	C24	1.494426
C21	H33	1.080608
C22	H36	1.091185
C22	H34	1.091349
C22	H35	1.089776
C23	H39	1.091676
C23	H37	1.087708
C23	H38	1.090598

Solvation input


CPCM Dielectric	-0.02943107Eh
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	-1325.03887594	Eh
Nuclear Repulsion	2360.37396271	Eh
Electronic Energy	-3685.41283866	Eh
One Electron Energy	-6508.02788739	Eh
Two Electron Energy	2822.61504873	Eh
Potential Energy	-2645.05665774	Eh
Kinetic Energy	1320.01778180	Eh
Virial Ratio	2.00380381
Dispersion correction	-0.023681312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.59836	-46.72154	-0.12318
y	-9.56384	8.18202	-1.38182
z	0.35442	-0.34264	0.01177
μ [Debye]			3.52637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03887594	Eh
Final Single Point Energy	-1325.06255726
CPCM Dielectric	-0.02943107	Eh
Nuclear Repulsion	2360.37396271	Eh
Dispersion correction	-0.023681312	Eh

Report data

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