prodiamine_CONF10_octanol

Title:	prodiamine_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378341
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_CONF10_octanol
F	-3.869842	1.769482	-0.189534
F	-4.152889	-0.170481	-1.062931
F	-4.119019	0.051413	1.075360
O	1.221655	-2.433366	1.447515
O	0.094901	-3.382457	-0.089771
O	0.452290	3.482506	-0.299208
O	1.781158	2.258056	-1.433414
N	2.123520	-0.148111	0.062016
N	0.455466	-2.393233	0.518174
N	0.852947	2.398752	-0.669054
N	-2.293642	-2.117935	0.120647
C	0.773046	-0.012321	-0.026524
C	2.976798	0.777526	0.803302
C	2.835206	-1.185363	-0.674222
C	2.377056	1.413311	2.051676
C	3.765093	-0.624866	-1.747250
C	-0.099143	-1.114808	0.118968
C	0.139524	1.229055	-0.224748
C	-1.512556	-1.037267	0.037589
C	-2.065577	0.271750	-0.051277
C	-1.239825	1.359447	-0.168216
C	1.902249	0.434214	3.112816
C	4.484157	-1.750343	-2.474236
C	-3.544989	0.484055	-0.060039
H	3.830231	0.175110	1.127133
H	3.391894	1.559465	0.161310
H	2.121251	-1.834626	-1.181716
H	3.410887	-1.805847	0.020172
H	3.178402	2.031219	2.464726
H	1.574568	2.115682	1.820865
H	3.181269	-0.035030	-2.457122
H	4.501668	0.049039	-1.304281
H	-1.667997	2.343394	-0.295978
H	2.666228	-0.311128	3.340560
H	1.675941	0.965191	4.038394
H	0.995588	-0.092953	2.818887
H	5.156186	-1.356473	-3.237266
H	5.083907	-2.350747	-1.787589
H	3.780471	-2.420897	-2.971449
H	-3.290981	-2.064980	0.226980
H	-1.914046	-3.048139	0.077503

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	1.332149
F2	C24	1.343038
F3	C24	1.343808
O4	N9	1.205127
O5	N9	1.215799
O6	N10	1.213192
O7	N10	1.210627
N8	C14	1.457544
N8	C13	1.460956
N8	C12	1.360168
N9	C17	1.449595
N10	C18	1.440337
N11	H40	1.004388
N11	C19	1.335978
N11	H41	1.005601
C12	C18	1.407713
C12	C17	1.413280
C13	H25	1.093672
C13	H26	1.093566
C13	C15	1.523926
C14	H27	1.090332
C14	H28	1.094802
C14	C16	1.526511
C15	H30	1.091140
C15	H29	1.092967
C15	C22	1.519898
C16	H31	1.092097
C16	C23	1.520612
C16	H32	1.092205
C17	C19	1.417876
C18	C21	1.386651
C19	C20	1.423817
C20	C21	1.370630
C20	C24	1.494594
C21	H33	1.080651
C22	H35	1.090801
C22	H34	1.091360
C22	H36	1.089189
C23	H37	1.090400
C23	H38	1.091636
C23	H39	1.091805

Solvation input


CPCM Dielectric	-0.02528008Eh
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	-1325.04832461	Eh
Nuclear Repulsion	2364.74824225	Eh
Electronic Energy	-3689.79656686	Eh
One Electron Energy	-6516.84504652	Eh
Two Electron Energy	2827.04847966	Eh
Potential Energy	-2645.06439213	Eh
Kinetic Energy	1320.01606752	Eh
Virial Ratio	2.00381227
Dispersion correction	-0.024007268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.28936	-46.46288	-0.17352
y	-7.07037	5.83029	-1.24009
z	2.75413	-2.49422	0.25991
μ [Debye]			3.25060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.04832461	Eh
Final Single Point Energy	-1325.07233188
CPCM Dielectric	-0.02528008	Eh
Nuclear Repulsion	2364.74824225	Eh
Dispersion correction	-0.024007268	Eh

Report data

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