Formetanate_CONF45_water

Title:	Formetanate_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383384
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Formetanate_CONF45_water
O	2.077760	0.237252	-1.351578
O	4.068643	-0.694189	-1.363147
N	-3.738213	-1.696661	0.258197
N	-2.290894	0.048461	0.694637
N	3.289041	0.098966	0.604186
C	-1.154613	0.735605	0.301580
C	1.040201	0.873886	-0.685327
C	-0.062379	0.119718	-0.322347
C	-1.069722	2.106267	0.575944
C	1.116027	2.234328	-0.440409
C	0.043315	2.839064	0.203985
C	-2.737000	-0.876898	-0.079767
C	-4.416909	-1.537959	1.524112
C	-4.424266	-2.462744	-0.758915
C	3.205264	-0.148357	-0.703684
C	4.449751	-0.312257	1.362242
H	-0.062165	-0.947674	-0.508569
H	-1.897344	2.593060	1.075453
H	1.987890	2.803834	-0.734693
H	0.079345	3.899696	0.415290
H	-2.334393	-1.058866	-1.078327
H	-4.977230	-2.444784	1.742673
H	-5.116174	-0.697874	1.511228
H	-3.701136	-1.376817	2.326450
H	-5.365768	-1.991588	-1.051324
H	-4.644497	-3.464917	-0.392671
H	-3.800149	-2.555065	-1.645397
H	2.522306	0.522105	1.102844
H	4.530451	-1.397202	1.429679
H	4.354532	0.085670	2.367734
H	5.368032	0.080251	0.928900

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.387704
O1	C15	1.356365
O2	C15	1.215832
N3	C13	1.445114
N3	C14	1.446399
N3	C12	1.337407
N4	C6	1.384845
N4	C12	1.286469
N5	H28	1.007764
N5	C15	1.333683
N5	C16	1.446029
C6	C8	1.400563
C6	C9	1.400427
C7	C8	1.384271
C7	C10	1.384390
C8	H17	1.083515
C9	H18	1.082328
C9	C11	1.383545
C10	C11	1.389842
C10	H19	1.082167
C11	H20	1.082076
C12	H21	1.091937
C13	H24	1.087218
C13	H22	1.088145
C13	H23	1.093106
C14	H26	1.089489
C14	H27	1.088070
C14	H25	1.092665
C16	H31	1.088617
C16	H29	1.090030
C16	H30	1.085554

Solvation input


CPCM Dielectric	-0.04246159Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-743.00511782	Eh
Nuclear Repulsion	1056.56731994	Eh
Electronic Energy	-1799.57243775	Eh
One Electron Energy	-3106.19584645	Eh
Two Electron Energy	1306.62340869	Eh
Potential Energy	-1482.78460212	Eh
Kinetic Energy	739.77948430	Eh
Virial Ratio	2.00436026
Dispersion correction	-0.011090712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.08571	9.41709	-2.66862
y	-6.10034	5.70706	-0.39328
z	7.14367	-5.50312	1.64055
μ [Debye]			8.02484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-743.00511782	Eh
Final Single Point Energy	-743.01620853
CPCM Dielectric	-0.04246159	Eh
Nuclear Repulsion	1056.56731994	Eh
Dispersion correction	-0.011090712	Eh

Report data

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