Formetanate_CONF3_octanol

Title:	Formetanate_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383392
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_octanol
O	2.162792	0.430106	-0.885363
O	2.883834	-0.153857	1.177963
N	-3.790551	-1.686464	-0.171957
N	-2.595552	0.284589	-0.114711
N	4.148643	-0.522475	-0.667013
C	-1.359562	0.899837	-0.017955
C	1.025607	1.010054	-0.357020
C	-0.167224	0.320002	-0.471898
C	-1.299380	2.188777	0.525623
C	1.089766	2.278046	0.194552
C	-0.093454	2.859241	0.632375
C	-2.669671	-0.988672	0.039142
C	-5.007780	-1.024525	-0.576151
C	-3.902637	-3.058389	0.261994
C	3.063002	-0.093404	-0.018747
C	5.241383	-1.157604	0.028381
H	-0.169858	-0.653617	-0.947636
H	-2.215381	2.656143	0.864552
H	2.031311	2.807812	0.260809
H	-0.070786	3.853096	1.060972
H	-1.823209	-1.599506	0.362029
H	-4.789419	-0.205195	-1.257006
H	-5.556189	-0.622354	0.280545
H	-5.652134	-1.737606	-1.088703
H	-4.544655	-3.149961	1.142055
H	-2.922118	-3.456175	0.516623
H	-4.324207	-3.676858	-0.531510
H	4.186381	-0.444751	-1.670615
H	6.047456	-1.322647	-0.681152
H	4.956525	-2.123122	0.449552
H	5.624421	-0.529223	0.832289

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	C15	1.354793
O1	C7	1.381548
O2	C15	1.211557
N3	C13	1.443323
N3	C14	1.443279
N3	C12	1.337104
N4	C12	1.284663
N4	C6	1.384039
N5	C15	1.335278
N5	C16	1.442582
N5	H28	1.007314
C6	C9	1.400166
C6	C8	1.401407
C7	C10	1.384251
C7	C8	1.382828
C8	H17	1.083636
C9	H18	1.082757
C9	C11	1.383899
C10	H19	1.082381
C10	C11	1.389059
C11	H20	1.082570
C12	H21	1.092645
C13	H22	1.087450
C13	H23	1.093811
C13	H24	1.089214
C14	H26	1.088341
C14	H25	1.093197
C14	H27	1.090813
C16	H30	1.091217
C16	H31	1.089885
C16	H29	1.086476

Solvation input


CPCM Dielectric	-0.03451784Eh
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	-743.01133557	Eh
Nuclear Repulsion	1049.74400753	Eh
Electronic Energy	-1792.75534310	Eh
One Electron Energy	-3093.73284055	Eh
Two Electron Energy	1300.97749745	Eh
Potential Energy	-1482.82187958	Eh
Kinetic Energy	739.81054400	Eh
Virial Ratio	2.00432650
Dispersion correction	-0.010495196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02156	7.85061	-0.17095
y	-9.96349	7.92778	-2.03571
z	0.01275	-1.18523	-1.17248
μ [Debye]			5.98703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-743.01133557	Eh
Final Single Point Energy	-743.02183077
CPCM Dielectric	-0.03451784	Eh
Nuclear Repulsion	1049.74400753	Eh
Dispersion correction	-0.010495196	Eh

Report data

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