prodiamine_CONF1_gas

Title:	prodiamine_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378354
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_gas
F	-3.816938	1.867939	-0.162783
F	-4.169112	-0.069275	-1.026253
F	-4.124010	0.160682	1.109760
O	-0.119323	-3.455144	0.102964
O	1.136799	-2.439361	1.497666
O	0.556463	3.402691	0.019682
O	1.881173	2.282172	-1.228184
N	2.089608	-0.356304	-0.124984
N	0.330947	-2.442042	0.604780
N	0.941666	2.367549	-0.473546
N	-2.403914	-2.075128	0.167760
C	0.749731	-0.112310	-0.070795
C	2.633157	-1.496319	-0.849352
C	3.054950	0.399360	0.666744
C	3.573615	-1.088784	-1.980810
C	2.558101	0.816019	2.046611
C	-0.172561	-1.165109	0.128104
C	0.180296	1.171042	-0.172490
C	-1.577387	-1.022755	0.062182
C	-2.070598	0.304176	-0.023288
C	-1.190913	1.355247	-0.096468
C	2.856224	-0.445678	-3.156534
C	3.676878	1.469360	2.845736
C	-3.540628	0.574037	-0.028013
H	3.153661	-2.163553	-0.154892
H	1.820531	-2.068387	-1.299331
H	3.450679	1.262089	0.125016
H	3.901852	-0.275601	0.816709
H	4.356717	-0.426138	-1.604308
H	4.085779	-1.996604	-2.311549
H	1.721934	1.515001	1.982440
H	2.183751	-0.065733	2.570054
H	-1.571434	2.363697	-0.166044
H	3.557452	-0.191914	-3.951239
H	2.113946	-1.124631	-3.580737
H	2.346808	0.469069	-2.862651
H	4.518765	0.789816	2.986811
H	4.052121	2.364432	2.348024
H	3.327141	1.766627	3.833446
H	-3.398577	-1.966655	0.208816
H	-2.045535	-3.006765	0.058127

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	1.329922
F2	C24	1.343624
F3	C24	1.343772
O4	N9	1.216938
O5	N9	1.202768
O6	N10	1.209617
O7	N10	1.208073
N8	C13	1.455949
N8	C14	1.459365
N8	C12	1.362989
N9	C17	1.453031
N10	C18	1.449810
N11	H40	1.001402
N11	C19	1.342305
N11	H41	1.004192
C12	C17	1.413708
C12	C18	1.407690
C13	H26	1.090919
C13	H25	1.094715
C13	C15	1.526677
C14	C16	1.524630
C14	H27	1.092873
C14	H28	1.093300
C15	H29	1.092750
C15	H30	1.093544
C15	C22	1.520053
C16	H32	1.091612
C16	C23	1.522208
C16	H31	1.091728
C17	C19	1.413558
C18	C21	1.385614
C19	C20	1.418206
C20	C21	1.372571
C20	C24	1.494602
C21	H33	1.080097
C22	H34	1.089804
C22	H35	1.091743
C22	H36	1.087490
C23	H38	1.090724
C23	H39	1.089153
C23	H37	1.091080

Total SCF energy

	Value	Units
Total Energy	-1325.03552206	Eh
Nuclear Repulsion	2362.74508939	Eh
Electronic Energy	-3687.78061145	Eh
One Electron Energy	-6513.00776236	Eh
Two Electron Energy	2825.22715090	Eh
Potential Energy	-2645.10743273	Eh
Kinetic Energy	1320.07191067	Eh
Virial Ratio	2.00376011
Dispersion correction	-0.023722395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.32506	-46.31697	0.00809
y	-4.61011	3.68650	-0.92362
z	-0.80806	0.77566	-0.03240
μ [Debye]			2.34918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03552206	Eh
Final Single Point Energy	-1325.05924446
Nuclear Repulsion	2362.74508939	Eh
Dispersion correction	-0.023722395	Eh

Report data

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