triazoxide_CONF2_octanol

Title:	triazoxide_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400704
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H6ClN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

23
triazoxide_CONF2_octanol
Cl	4.917427	-0.054115	-0.001232
O	0.441922	2.679985	-0.001698
N	-2.973292	-0.170901	0.000419
N	0.062663	1.517571	-0.000936
N	-0.851417	-1.065868	0.001734
N	-1.207363	1.276901	-0.000638
N	-5.118909	0.315340	-0.000873
C	0.989616	0.475783	-0.000224
C	0.475509	-0.828932	0.001297
C	-1.596759	-0.006523	0.000567
C	2.360881	0.749338	-0.000972
C	1.394798	-1.894575	0.002224
C	3.215079	-0.319315	-0.000153
C	2.738469	-1.644564	0.001502
C	-3.643425	-1.376850	0.001733
C	-3.924437	0.815107	-0.001148
C	-4.958066	-1.050192	0.000977
H	2.724339	1.766941	-0.002189
H	1.018582	-2.908549	0.003460
H	3.439944	-2.467994	0.002159
H	-3.129856	-2.322178	0.003076
H	-3.669095	1.862351	-0.002458
H	-5.803555	-1.720223	0.001601

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.722882
O2	N4	1.222720
N3	C10	1.386313
N3	C16	1.369997
N3	C15	1.379635
N4	C8	1.394476
N4	N6	1.292628
N5	C10	1.295279
N5	C9	1.347914
N6	C10	1.341196
N7	C16	1.294809
N7	C17	1.374973
C8	C11	1.398285
C8	C9	1.402351
C9	C12	1.407369
C11	C13	1.368091
C11	H18	1.080564
C12	H19	1.081519
C12	C14	1.366733
C13	C14	1.408348
C14	H20	1.081714
C15	H21	1.075825
C15	C17	1.354617
C16	H22	1.077925
C17	H23	1.078793

Solvation input


CPCM Dielectric	-0.02319578Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1193.86417964	Eh
Nuclear Repulsion	1215.98015654	Eh
Electronic Energy	-2409.84433617	Eh
One Electron Energy	-4044.20528030	Eh
Two Electron Energy	1634.36094412	Eh
Potential Energy	-2384.21834458	Eh
Kinetic Energy	1190.35416494	Eh
Virial Ratio	2.00294871
Dispersion correction	-0.008808570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.72026	13.67582	1.95556
y	-5.31497	3.23884	-2.07613
z	0.00692	-0.00498	0.00194
μ [Debye]			7.24949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1193.86417964	Eh
Final Single Point Energy	-1193.87298821
CPCM Dielectric	-0.02319578	Eh
Nuclear Repulsion	1215.98015654	Eh
Dispersion correction	-0.008808570	Eh

Report data

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