prodiamine_CONF2_gas

Title:	prodiamine_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378348
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_CONF2_gas
F	-3.715092	1.838255	0.008279
F	-4.068230	-0.095574	-0.862796
F	-3.959331	0.113914	1.272553
O	0.041894	-3.435008	0.049574
O	1.320736	-2.478604	1.463448
O	0.590147	3.441364	-0.222913
O	1.951035	2.239501	-1.348508
N	2.224675	-0.298595	-0.080103
N	0.496624	-2.443358	0.589671
N	1.007840	2.371673	-0.604455
N	-2.243360	-2.083280	0.289550
C	0.881641	-0.083039	-0.045401
C	2.808522	-1.407526	-0.824166
C	3.199042	0.551679	0.596401
C	3.598349	-0.967091	-2.056555
C	2.742404	1.246856	1.874913
C	-0.023695	-1.150888	0.172026
C	0.286254	1.187530	-0.181569
C	-1.430683	-1.023020	0.150701
C	-1.944769	0.297161	0.077163
C	-1.084922	1.355982	-0.060883
C	2.713540	-0.521410	-3.210648
C	2.237665	0.321503	2.971279
C	-3.417664	0.547023	0.121762
H	3.449145	-1.987288	-0.153646
H	2.027329	-2.078837	-1.179878
H	3.634301	1.288543	-0.082437
H	4.013640	-0.122693	0.878325
H	4.310873	-0.181335	-1.796652
H	4.200730	-1.824490	-2.368972
H	3.624276	1.784537	2.233194
H	2.003405	2.027087	1.689049
H	-1.481705	2.356500	-0.149082
H	2.039773	-1.323135	-3.518896
H	2.110159	0.343760	-2.945869
H	3.312919	-0.247583	-4.078645
H	1.277964	-0.128584	2.726852
H	2.938532	-0.490610	3.165176
H	2.107510	0.877768	3.899330
H	-3.238086	-1.981914	0.343282
H	-1.884376	-3.009844	0.145071

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	1.329895
F2	C24	1.343697
F3	C24	1.343617
O4	N9	1.217314
O5	N9	1.201619
O6	N10	1.210075
O7	N10	1.208595
N8	C13	1.457476
N8	C14	1.459457
N8	C12	1.360665
N9	C17	1.454523
N10	C18	1.449729
N11	H40	1.001320
N11	C19	1.343084
N11	H41	1.004124
C12	C18	1.409742
C12	C17	1.416760
C13	H26	1.089703
C13	H25	1.093672
C13	C15	1.528592
C14	H27	1.092355
C14	H28	1.094454
C14	C16	1.525248
C15	H29	1.092086
C15	H30	1.093435
C15	C22	1.521003
C16	H32	1.090608
C16	H31	1.093236
C16	C23	1.520874
C17	C19	1.412947
C18	C21	1.386746
C19	C20	1.418651
C20	C21	1.370947
C20	C24	1.494604
C21	H33	1.079932
C22	H36	1.089796
C22	H34	1.091669
C22	H35	1.087518
C23	H39	1.089793
C23	H38	1.090109
C23	H37	1.087818

Total SCF energy

	Value	Units
Total Energy	-1325.03360226	Eh
Nuclear Repulsion	2387.95589936	Eh
Electronic Energy	-3712.98950162	Eh
One Electron Energy	-6563.42941794	Eh
Two Electron Energy	2850.43991632	Eh
Potential Energy	-2645.10008660	Eh
Kinetic Energy	1320.06648434	Eh
Virial Ratio	2.00376278
Dispersion correction	-0.024963880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.43775	-42.36597	0.07178
y	-6.02022	5.14045	-0.87977
z	-1.64126	1.68171	0.04044
μ [Debye]			2.24599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03360226	Eh
Final Single Point Energy	-1325.05856614
Nuclear Repulsion	2387.95589936	Eh
Dispersion correction	-0.024963880	Eh

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