prodiamine_CONF12_water

Title:	prodiamine_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378331
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_water
F	-4.092614	-0.044849	-1.389392
F	-4.310537	-0.296788	0.731124
F	-4.040728	1.666542	-0.089523
O	1.122044	-2.327083	1.486753
O	0.264508	-3.257756	-0.229333
O	1.661800	2.564855	-1.000471
O	0.183492	3.602051	0.134940
N	2.036140	0.023822	0.158541
N	0.468024	-2.287598	0.473244
N	0.669682	2.580505	-0.304771
N	-2.255438	-2.145867	-0.182338
C	0.680461	0.114046	0.075777
C	2.811800	-0.886684	-0.678873
C	2.797018	0.884279	1.052535
C	2.303933	-0.996076	-2.110732
C	3.542341	0.098676	2.126245
C	-0.137655	-1.028875	0.096396
C	-0.004366	1.340756	-0.025368
C	-1.543689	-1.021882	-0.082925
C	-2.161783	0.259646	-0.074669
C	-1.390428	1.393930	-0.029824
C	3.248181	-1.841640	-2.950613
C	4.333258	1.036166	3.025695
C	-3.644374	0.400132	-0.205119
H	3.818173	-0.463909	-0.713435
H	2.935188	-1.881622	-0.238113
H	2.119678	1.572034	1.560421
H	3.510937	1.485926	0.481234
H	1.305501	-1.435874	-2.149604
H	2.219800	0.007131	-2.534569
H	2.825905	-0.471330	2.720789
H	4.220651	-0.623254	1.665219
H	-1.865379	2.362839	-0.086250
H	3.361414	-2.843714	-2.533952
H	2.874692	-1.950192	-3.968528
H	4.241015	-1.393123	-3.008642
H	5.069917	1.606626	2.458015
H	3.678797	1.750578	3.528017
H	4.869408	0.482726	3.796397
H	-3.257447	-2.159790	-0.110701
H	-1.812578	-3.044729	-0.267669

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	1.342174
F2	C24	1.343883
F3	C24	1.332011
O4	N9	1.206856
O5	N9	1.215006
O6	N10	1.211834
O7	N10	1.213789
N8	C14	1.455523
N8	C13	1.460114
N8	C12	1.361196
N9	C17	1.446805
N10	C18	1.438535
N11	C19	1.334096
N11	H41	1.005664
N11	H40	1.004663
C12	C18	1.408558
C12	C17	1.405705
C13	H25	1.092117
C13	H26	1.095169
C13	C15	1.523193
C14	C16	1.524969
C14	H28	1.094552
C14	H27	1.090754
C15	H30	1.092310
C15	C22	1.520521
C15	H29	1.091696
C16	C23	1.521002
C16	H32	1.092626
C16	H31	1.091636
C17	C19	1.417440
C18	C21	1.387089
C19	C20	1.422822
C20	C21	1.372443
C20	C24	1.494935
C21	H33	1.080531
C22	H36	1.090988
C22	H34	1.091137
C22	H35	1.089692
C23	H39	1.089832
C23	H38	1.091344
C23	H37	1.091032

Solvation input


CPCM Dielectric	-0.03019400Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1325.04041254	Eh
Nuclear Repulsion	2343.97513268	Eh
Electronic Energy	-3669.01554522	Eh
One Electron Energy	-6475.20135113	Eh
Two Electron Energy	2806.18580591	Eh
Potential Energy	-2645.07448016	Eh
Kinetic Energy	1320.03406762	Eh
Virial Ratio	2.00379259
Dispersion correction	-0.023002649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.26600	-49.55215	-0.28614
y	-7.75184	6.21836	-1.53348
z	1.36252	-1.42988	-0.06736
μ [Debye]			3.96877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.04041254	Eh
Final Single Point Energy	-1325.06341519
CPCM Dielectric	-0.030194	Eh
Nuclear Repulsion	2343.97513268	Eh
Dispersion correction	-0.023002649	Eh

Report data

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