Formetanate_CONF3_water

Title:	Formetanate_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383385
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_CONF3_water
O	2.149717	0.384565	-0.877260
O	2.954871	-0.065980	1.190738
N	-3.801036	-1.688027	-0.209640
N	-2.611666	0.290663	-0.122520
N	4.162615	-0.518006	-0.675281
C	-1.369114	0.892155	-0.008495
C	1.018269	0.978177	-0.340872
C	-0.181395	0.300891	-0.460756
C	-1.294850	2.176754	0.543129
C	1.096270	2.243319	0.215559
C	-0.081652	2.833626	0.655166
C	-2.688661	-0.984823	0.027470
C	-5.022070	-1.028739	-0.611976
C	-3.925962	-3.045441	0.272298
C	3.093557	-0.070668	-0.016570
C	5.277137	-1.122852	0.015777
H	-0.195374	-0.670665	-0.940317
H	-2.204044	2.655985	0.882601
H	2.041551	2.765618	0.282636
H	-0.049196	3.824810	1.088292
H	-1.848871	-1.593116	0.369306
H	-4.812543	-0.230043	-1.318634
H	-5.556150	-0.603144	0.241583
H	-5.675227	-1.752247	-1.096307
H	-4.557309	-3.098442	1.162425
H	-2.947678	-3.447996	0.525560
H	-4.367273	-3.680844	-0.495288
H	4.153156	-0.525259	-1.682861
H	6.084022	-1.262466	-0.697032
H	5.022795	-2.095538	0.438178
H	5.643412	-0.481063	0.815043

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	1.385735
O1	C15	1.356045
O2	C15	1.215257
N3	C13	1.444804
N3	C14	1.445837
N3	C12	1.337197
N4	C12	1.286581
N4	C6	1.385182
N5	C15	1.333003
N5	H28	1.007651
N5	C16	1.444147
C6	C9	1.400000
C6	C8	1.401717
C7	C10	1.384299
C7	C8	1.382853
C8	H17	1.083557
C9	H18	1.082376
C9	C11	1.384154
C10	H19	1.082059
C10	C11	1.388963
C11	H20	1.082172
C12	H21	1.091842
C13	H22	1.086822
C13	H23	1.093131
C13	H24	1.088418
C14	H26	1.087765
C14	H25	1.092581
C14	H27	1.089808
C16	H31	1.088520
C16	H30	1.090518
C16	H29	1.085657

Solvation input


CPCM Dielectric	-0.04179952Eh
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	-743.00814509	Eh
Nuclear Repulsion	1048.77490672	Eh
Electronic Energy	-1791.78305181	Eh
One Electron Energy	-3091.90701047	Eh
Two Electron Energy	1300.12395866	Eh
Potential Energy	-1482.80045546	Eh
Kinetic Energy	739.79231038	Eh
Virial Ratio	2.00434694
Dispersion correction	-0.010472263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.11075	7.89320	-0.21756
y	-9.95899	7.74694	-2.21205
z	-0.01455	-1.24286	-1.25741
μ [Debye]			6.49108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-743.00814509	Eh
Final Single Point Energy	-743.01861735
CPCM Dielectric	-0.04179952	Eh
Nuclear Repulsion	1048.77490672	Eh
Dispersion correction	-0.010472263	Eh

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