prodiamine_CONF12_gas

Title:	prodiamine_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378351
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_CONF12_gas
F	-4.071492	-0.248913	-1.346247
F	-4.269870	-0.213516	0.792038
F	-4.037772	1.627079	-0.297680
O	1.131332	-2.311540	1.541143
O	0.289394	-3.243341	-0.188965
O	1.691572	2.545526	-1.046660
O	0.208347	3.603224	0.077177
N	2.051066	0.032059	0.166759
N	0.491530	-2.280309	0.525301
N	0.700935	2.588604	-0.357787
N	-2.229786	-2.162429	-0.030210
C	0.690469	0.123666	0.079549
C	2.816730	-0.855326	-0.697063
C	2.805396	0.878142	1.073564
C	2.278368	-0.947194	-2.119904
C	3.513862	0.082099	2.165909
C	-0.122195	-1.018243	0.142202
C	0.009749	1.343261	-0.072234
C	-1.521854	-1.016774	-0.031173
C	-2.142119	0.254059	-0.101829
C	-1.372339	1.395545	-0.099946
C	3.180163	-1.805619	-2.994113
C	4.328203	0.993287	3.072964
C	-3.626971	0.364564	-0.236649
H	3.820266	-0.424013	-0.747883
H	2.953517	-1.856959	-0.272165
H	2.127577	1.581226	1.561156
H	3.532959	1.475880	0.513720
H	1.272325	-1.371378	-2.133118
H	2.197934	0.062072	-2.528754
H	2.771729	-0.467128	2.746881
H	4.170741	-0.668176	1.718108
H	-1.846611	2.362018	-0.192365
H	3.246944	-2.826254	-2.614801
H	2.797443	-1.859458	-4.012543
H	4.192803	-1.402582	-3.045794
H	5.100581	1.527278	2.517210
H	3.698305	1.740402	3.558780
H	4.823985	0.423816	3.858262
H	-3.227930	-2.160990	-0.112669
H	-1.768259	-3.033188	-0.222798

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	1.343563
F2	C24	1.343761
F3	C24	1.329070
O4	N9	1.200940
O5	N9	1.215922
O6	N10	1.207379
O7	N10	1.208838
N8	C14	1.451608
N8	C13	1.455981
N8	C12	1.366463
N9	C17	1.454728
N10	C18	1.452638
N11	C19	1.346735
N11	H41	1.004151
N11	H40	1.001545
C12	C18	1.404931
C12	C17	1.402963
C13	H25	1.093480
C13	H26	1.096594
C13	C15	1.524057
C14	C16	1.526049
C14	H28	1.095474
C14	H27	1.091564
C15	C22	1.521305
C15	H30	1.091900
C15	H29	1.091892
C16	C23	1.521895
C16	H32	1.093128
C16	H31	1.090844
C17	C19	1.410357
C18	C21	1.383354
C19	C20	1.415888
C20	C21	1.376792
C20	C24	1.495050
C21	H33	1.080530
C22	H36	1.091123
C22	H34	1.090886
C22	H35	1.089299
C23	H39	1.089399
C23	H38	1.091315
C23	H37	1.091135

Total SCF energy

	Value	Units
Total Energy	-1325.03544417	Eh
Nuclear Repulsion	2345.71338088	Eh
Electronic Energy	-3670.74882506	Eh
One Electron Energy	-6478.89163818	Eh
Two Electron Energy	2808.14281313	Eh
Potential Energy	-2645.11283649	Eh
Kinetic Energy	1320.07739232	Eh
Virial Ratio	2.00375588
Dispersion correction	-0.023178252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.82958	-48.80980	0.01978
y	-7.42456	6.47758	-0.94698
z	1.46590	-1.58964	-0.12374
μ [Debye]			2.42802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03544417	Eh
Final Single Point Energy	-1325.05862243
Nuclear Repulsion	2345.71338088	Eh
Dispersion correction	-0.023178252	Eh

Report data

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