hexazinone_CONF2_octanol

Title:	hexazinone_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402791
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H20N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
hexazinone_CONF2_octanol
O	0.177151	-2.318268	0.024588
O	0.510365	2.190098	0.384233
N	0.424732	-0.050989	0.010682
N	-1.682792	-1.056322	0.177220
N	-1.520253	1.270533	0.114685
N	-3.571972	0.297988	-0.082373
C	1.889704	-0.177576	-0.119807
C	2.454048	0.602124	-1.304737
C	2.629993	0.122744	1.181748
C	3.942924	0.297689	-1.454381
C	4.119901	-0.162902	1.012514
C	4.705474	0.601698	-0.169445
C	-0.310853	-1.207478	0.055759
C	-0.174248	1.200751	0.203390
C	-2.240924	0.191112	0.058703
C	-2.417960	-2.234357	0.631205
C	-4.365499	-0.629249	-0.873524
C	-4.183473	1.599888	0.103027
H	2.055367	-1.231603	-0.340446
H	2.320517	1.675621	-1.168398
H	1.919566	0.320831	-2.215937
H	2.219847	-0.492835	1.986887
H	2.489594	1.165209	1.469846
H	4.351372	0.877473	-2.285345
H	4.079602	-0.757064	-1.717490
H	4.272438	-1.237192	0.861631
H	4.647717	0.096991	1.933069
H	5.763044	0.354725	-0.290956
H	4.658869	1.677075	0.033948
H	-2.606773	-2.941013	-0.174188
H	-3.361256	-1.926113	1.068445
H	-1.846685	-2.736722	1.407728
H	-4.851213	-0.075981	-1.679156
H	-5.140672	-1.111546	-0.277497
H	-3.754925	-1.393343	-1.344401
H	-5.241236	1.451209	0.315689
H	-4.094347	2.229011	-0.785719
H	-3.738141	2.122805	0.944343

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	C13	1.213661
O2	C14	1.216637
N3	C7	1.476210
N3	C14	1.400988
N3	C13	1.371344
N4	C13	1.385575
N4	C16	1.460938
N4	C15	1.371732
N5	C14	1.350729
N5	C15	1.299096
N6	C17	1.454432
N6	C18	1.450259
N6	C15	1.342763
C7	H19	1.089541
C7	C9	1.527176
C7	C8	1.526589
C8	H21	1.093198
C8	H20	1.090328
C8	C10	1.527032
C9	C11	1.526453
C9	H22	1.093346
C9	H23	1.090617
C10	H25	1.095633
C10	C12	1.524783
C10	H24	1.092465
C11	H26	1.095505
C11	H27	1.092500
C11	C12	1.524643
C12	H29	1.095434
C12	H28	1.092801
C16	H32	1.087067
C16	H31	1.084436
C16	H30	1.087966
C17	H33	1.091360
C17	H34	1.090299
C17	H35	1.085525
C18	H38	1.086083
C18	H36	1.089125
C18	H37	1.092524

Solvation input


CPCM Dielectric	-0.03381945Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-838.94903183	Eh
Nuclear Repulsion	1441.53636828	Eh
Electronic Energy	-2280.48540012	Eh
One Electron Energy	-4003.23268778	Eh
Two Electron Energy	1722.74728767	Eh
Potential Energy	-1674.18904126	Eh
Kinetic Energy	835.24000943	Eh
Virial Ratio	2.00444067
Dispersion correction	-0.017636873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.94510	-6.79534	-2.85025
y	-2.17902	0.53178	-1.64724
z	-2.05407	1.67345	-0.38062
μ [Debye]			8.42336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-838.94903183	Eh
Final Single Point Energy	-838.96666871
CPCM Dielectric	-0.03381945	Eh
Nuclear Repulsion	1441.53636828	Eh
Dispersion correction	-0.017636873	Eh

Report data

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