prodiamine_CONF11_gas

Title:	prodiamine_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378352
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_CONF11_gas
F	-3.907984	1.794148	-0.397618
F	-4.192494	-0.190986	-1.169022
F	-4.233982	0.152536	0.951903
O	-0.065809	-3.357105	0.649824
O	1.062923	-2.083262	1.940103
O	1.782224	1.953696	-1.730684
O	0.477469	3.351731	-0.768265
N	2.031094	-0.268294	0.033720
N	0.312367	-2.261230	1.018461
N	0.853645	2.227542	-1.008948
N	-2.421090	-2.052153	0.457587
C	0.682614	-0.073752	-0.037624
C	2.926959	0.672865	0.688413
C	2.658445	-1.433371	-0.565570
C	2.334996	1.375500	1.903935
C	3.598408	-1.070673	-1.712439
C	-0.215367	-1.095629	0.326249
C	0.092693	1.137417	-0.431040
C	-1.620332	-1.004428	0.203257
C	-2.138772	0.277933	-0.112620
C	-1.280082	1.312508	-0.397711
C	3.395640	2.212794	2.604994
C	4.253048	-2.310564	-2.303374
C	-3.613839	0.514471	-0.185351
H	3.773255	0.073069	1.037330
H	3.344888	1.406950	-0.007503
H	1.888442	-2.096883	-0.963335
H	3.206049	-1.999505	0.197343
H	1.503638	2.027222	1.629163
H	1.929342	0.625577	2.586252
H	3.035970	-0.532480	-2.477048
H	4.372437	-0.384464	-1.361298
H	-1.678701	2.278381	-0.671956
H	2.978461	2.725278	3.470792
H	4.225745	1.597652	2.955544
H	3.804589	2.974672	1.939905
H	3.512052	-3.003308	-2.705498
H	4.928294	-2.046796	-3.116551
H	4.836278	-2.851339	-1.556216
H	-3.418245	-1.965507	0.486289
H	-2.035088	-2.977714	0.510932

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	1.330095
F2	C24	1.341685
F3	C24	1.344961
O4	N9	1.216492
O5	N9	1.201845
O6	N10	1.207540
O7	N10	1.209644
N8	C13	1.454984
N8	C14	1.452626
N8	C12	1.364307
N9	C17	1.454746
N10	C18	1.449620
N11	H40	1.001324
N11	C19	1.342991
N11	H41	1.004244
C12	C17	1.408192
C12	C18	1.403465
C13	H26	1.094461
C13	C15	1.523683
C13	H25	1.094402
C14	H28	1.096546
C14	H27	1.091499
C14	C16	1.526561
C15	C22	1.522337
C15	H30	1.092015
C15	H29	1.091511
C16	C23	1.521541
C16	H31	1.091153
C16	H32	1.092384
C17	C19	1.413284
C18	C21	1.384297
C19	C20	1.418805
C20	C21	1.374398
C20	C24	1.495681
C21	H33	1.080286
C22	H36	1.090890
C22	H35	1.091036
C22	H34	1.089167
C23	H39	1.091256
C23	H38	1.089398
C23	H37	1.091180

Total SCF energy

	Value	Units
Total Energy	-1325.03538670	Eh
Nuclear Repulsion	2343.47910825	Eh
Electronic Energy	-3668.51449495	Eh
One Electron Energy	-6474.49036989	Eh
Two Electron Energy	2805.97587494	Eh
Potential Energy	-2645.11070610	Eh
Kinetic Energy	1320.07531940	Eh
Virial Ratio	2.00375741
Dispersion correction	-0.022953812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.11957	-49.14285	-0.02328
y	-5.54288	4.68858	-0.85431
z	2.46244	-2.29783	0.16460
μ [Debye]			2.21221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.0353867	Eh
Final Single Point Energy	-1325.05834051
Nuclear Repulsion	2343.47910825	Eh
Dispersion correction	-0.022953812	Eh

Report data

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