Dimpropyridaz_CONF15_water

Title:	Dimpropyridaz_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348894
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H23N5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Dimpropyridaz_CONF15_water
O	1.402939	-2.897203	0.224308
N	-2.134929	-0.654318	-0.497851
N	-1.582560	0.059646	-1.486413
N	2.384163	-0.894295	-0.177569
N	1.331148	2.391199	1.054072
N	2.018136	3.220673	0.292883
C	-3.554107	-0.499489	-0.195068
C	-3.867838	0.849710	0.481264
C	-4.399448	-0.780487	-1.426743
C	-1.235541	-1.394331	0.175963
C	-2.977751	1.096694	1.693554
C	-3.845362	2.058130	-0.447213
C	-0.007745	-1.121178	-0.411533
C	-0.299461	-0.202618	-1.438248
C	-1.582694	-2.272129	1.322282
C	1.287243	-1.715316	-0.071811
C	3.731283	-1.471473	-0.216390
C	2.283578	0.496801	-0.060418
C	4.516464	-1.245374	1.060010
C	3.031854	1.364085	-0.824757
C	1.454708	1.091064	0.902671
C	2.848234	2.723255	-0.603818
H	-3.776517	-1.274375	0.539784
H	-4.895168	0.732792	0.842509
H	-4.191368	-0.093305	-2.244459
H	-4.233253	-1.795771	-1.786816
H	-5.455077	-0.688996	-1.171397
H	-3.015213	0.270125	2.404748
H	-3.299197	1.994702	2.222934
H	-1.934027	1.249148	1.407642
H	-2.839764	2.280845	-0.802608
H	-4.206091	2.937698	0.088110
H	-4.488008	1.927563	-1.317956
H	0.375472	0.242242	-2.153995
H	-0.703290	-2.800124	1.678217
H	-1.988260	-1.702184	2.158188
H	-2.326374	-3.018879	1.041635
H	3.629219	-2.534403	-0.415194
H	4.262392	-1.050770	-1.070786
H	5.500053	-1.705226	0.964425
H	4.669885	-0.184998	1.264009
H	4.016864	-1.691444	1.919878
H	3.724690	1.028510	-1.583729
H	0.878066	0.484634	1.589466
H	3.397198	3.448073	-1.190371

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	C16	1.223899
N2	N3	1.338697
N2	C7	1.459355
N2	C10	1.345564
N3	C14	1.310513
N4	C16	1.374225
N4	C17	1.466074
N4	C18	1.399639
N5	C21	1.314740
N5	N6	1.318859
N6	C22	1.319303
C7	H23	1.090835
C7	C9	1.520061
C7	C8	1.541490
C8	H24	1.095251
C8	C12	1.524091
C8	C11	1.524107
C9	H26	1.089989
C9	H27	1.089920
C9	H25	1.088198
C10	C15	1.484955
C10	C13	1.388253
C11	H30	1.092862
C11	H29	1.090866
C11	H28	1.091062
C12	H31	1.089557
C12	H32	1.091025
C12	H33	1.090062
C13	C14	1.408188
C13	C16	1.464720
C14	H34	1.079689
C15	H35	1.085735
C15	H36	1.089982
C15	H37	1.090623
C17	H38	1.086168
C17	H39	1.090440
C17	C19	1.515529
C18	C21	1.402752
C18	C20	1.377067
C19	H41	1.090665
C19	H42	1.089932
C19	H40	1.089976
C20	H43	1.081051
C20	C22	1.389199
C21	H44	1.082571
C22	H45	1.082020

Solvation input


CPCM Dielectric	-0.04531540Eh
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	-972.61190744	Eh
Nuclear Repulsion	1900.87234027	Eh
Electronic Energy	-2873.48424771	Eh
One Electron Energy	-5095.74802164	Eh
Two Electron Energy	2222.26377393	Eh
Potential Energy	-1940.91120206	Eh
Kinetic Energy	968.29929462	Eh
Virial Ratio	2.00445380
Dispersion correction	-0.024903957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.98066	16.25585	0.27519
y	-1.63996	0.67375	-0.96621
z	4.40826	-4.67864	-0.27038
μ [Debye]			2.64444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61190744	Eh
Final Single Point Energy	-972.6368114
CPCM Dielectric	-0.0453154	Eh
Nuclear Repulsion	1900.87234027	Eh
Dispersion correction	-0.024903957	Eh

Report data

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