prodiamine_CONF1_octanol

Title:	prodiamine_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378342
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_CONF1_octanol
F	-3.841600	1.864291	-0.170950
F	-4.184810	-0.065207	-1.047301
F	-4.178841	0.160405	1.091249
O	-0.141812	-3.465880	0.114348
O	1.125050	-2.440214	1.484495
O	0.528597	3.396774	0.100122
O	1.814528	2.310267	-1.207385
N	2.064177	-0.353602	-0.136660
N	0.308818	-2.443022	0.594468
N	0.895165	2.364607	-0.422381
N	-2.433098	-2.084862	0.111813
C	0.727292	-0.116770	-0.064988
C	2.605848	-1.507621	-0.848107
C	3.044344	0.407420	0.637534
C	3.593626	-1.121824	-1.945145
C	2.582904	0.828935	2.027480
C	-0.195733	-1.176825	0.115180
C	0.150078	1.167896	-0.129443
C	-1.606469	-1.039802	0.048365
C	-2.100337	0.293708	-0.007545
C	-1.224455	1.346181	-0.049242
C	2.955105	-0.418628	-3.130070
C	3.723783	1.492342	2.783956
C	-3.568831	0.567451	-0.035439
H	3.096731	-2.184998	-0.142705
H	1.795597	-2.058048	-1.327974
H	3.428685	1.269831	0.087230
H	3.895451	-0.264502	0.768823
H	4.406744	-0.517964	-1.535145
H	4.056609	-2.053401	-2.281422
H	1.740848	1.522824	1.989923
H	2.234506	-0.050939	2.572761
H	-1.609570	2.354075	-0.107566
H	3.691785	-0.221443	-3.910103
H	2.166832	-1.030787	-3.572473
H	2.514344	0.536109	-2.849505
H	4.574991	0.818467	2.896712
H	4.075572	2.387874	2.268849
H	3.407255	1.791945	3.783147
H	-3.423651	-1.990927	0.249284
H	-2.086163	-3.027284	0.053372

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	1.332126
F2	C24	1.342964
F3	C24	1.344331
O4	N9	1.216479
O5	N9	1.207638
O6	N10	1.213569
O7	N10	1.210129
N8	C13	1.459906
N8	C14	1.462620
N8	C12	1.359591
N9	C17	1.444833
N10	C18	1.439821
N11	H41	1.005952
N11	C19	1.333976
N11	H40	1.004449
C12	C17	1.417093
C12	C18	1.409857
C13	H26	1.090756
C13	H25	1.094257
C13	C15	1.525791
C14	C16	1.523992
C14	H27	1.092843
C14	H28	1.092291
C15	H29	1.092661
C15	H30	1.093285
C15	C22	1.518631
C16	H32	1.092195
C16	C23	1.521174
C16	H31	1.091765
C17	C19	1.418949
C18	C21	1.388365
C19	C20	1.423123
C20	C21	1.369893
C20	C24	1.494051
C21	H33	1.080539
C22	H35	1.091711
C22	H34	1.090885
C22	H36	1.088352
C23	H38	1.091361
C23	H39	1.090108
C23	H37	1.091502

Solvation input


CPCM Dielectric	-0.02443115Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1325.04879532	Eh
Nuclear Repulsion	2359.76615166	Eh
Electronic Energy	-3684.81494699	Eh
One Electron Energy	-6506.87701208	Eh
Two Electron Energy	2822.06206509	Eh
Potential Energy	-2645.06799996	Eh
Kinetic Energy	1320.01920463	Eh
Virial Ratio	2.00381024
Dispersion correction	-0.023608105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.99406	-47.18455	-0.19049
y	-4.56211	3.12961	-1.43250
z	-0.83821	0.78586	-0.05234
μ [Debye]			3.67558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.04879532	Eh
Final Single Point Energy	-1325.07240343
CPCM Dielectric	-0.02443115	Eh
Nuclear Repulsion	2359.76615166	Eh
Dispersion correction	-0.023608105	Eh

Report data

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