Formetanate_CONF8_octanol

Title:	Formetanate_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383388
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_CONF8_octanol
O	2.436179	0.049045	0.782593
O	3.220283	0.623549	-1.261371
N	-4.389381	-1.284932	-0.044177
N	-2.146216	-0.766030	-0.169335
N	4.573373	-0.283062	0.317224
C	-1.146660	0.165666	0.051655
C	1.190825	0.570579	0.492404
C	0.152100	-0.311327	0.271983
C	-1.341951	1.552703	0.020173
C	0.995942	1.943765	0.490694
C	-0.283226	2.419485	0.246438
C	-3.335403	-0.514370	0.246416
C	-4.240188	-2.472746	-0.850080
C	-5.644271	-1.118313	0.648469
C	3.407863	0.167418	-0.154845
C	5.760568	-0.314399	-0.502254
H	0.331984	-1.379556	0.280882
H	-2.320184	1.959820	-0.204016
H	1.818852	2.623317	0.670943
H	-0.456056	3.487975	0.220568
H	-3.577460	0.344097	0.877723
H	-3.966257	-3.342391	-0.245907
H	-3.472963	-2.326778	-1.606506
H	-5.183327	-2.689276	-1.350646
H	-6.473360	-1.106365	-0.060414
H	-5.652350	-0.177340	1.195299
H	-5.819964	-1.927244	1.362686
H	4.607030	-0.683070	1.241130
H	6.600997	-0.598598	0.124961
H	5.976125	0.664597	-0.929436
H	5.683291	-1.037505	-1.315865

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	1.380983
O1	C15	1.355349
O2	C15	1.211463
N3	C14	1.443007
N3	C13	1.443136
N3	C12	1.337565
N4	C6	1.384199
N4	C12	1.284658
N5	H28	1.007344
N5	C16	1.442899
N5	C15	1.335738
C6	C9	1.401071
C6	C8	1.401015
C7	C10	1.386947
C7	C8	1.380324
C8	H17	1.083305
C9	H18	1.083026
C9	C11	1.386869
C10	C11	1.386449
C10	H19	1.082341
C11	H20	1.082687
C12	H21	1.092751
C13	H22	1.093776
C13	H23	1.087254
C13	H24	1.089478
C14	H25	1.090892
C14	H27	1.093318
C14	H26	1.088356
C16	H29	1.086503
C16	H31	1.091246
C16	H30	1.089671

Solvation input


CPCM Dielectric	-0.03513657Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-743.01117971	Eh
Nuclear Repulsion	1040.39742263	Eh
Electronic Energy	-1783.40860235	Eh
One Electron Energy	-3075.23267324	Eh
Two Electron Energy	1291.82407089	Eh
Potential Energy	-1482.81374900	Eh
Kinetic Energy	739.80256929	Eh
Virial Ratio	2.00433712
Dispersion correction	-0.010414039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.91312	9.47508	-1.43804
y	-5.61177	4.87815	-0.73362
z	-0.11857	1.70649	1.58792
μ [Debye]			5.75572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-743.01117971	Eh
Final Single Point Energy	-743.02159375
CPCM Dielectric	-0.03513657	Eh
Nuclear Repulsion	1040.39742263	Eh
Dispersion correction	-0.010414039	Eh

Report data

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