Dimpropyridaz_CONF40_water

Title:	Dimpropyridaz_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348883
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_CONF40_water
O	1.843064	-2.694521	-1.259308
N	-2.004830	-0.720730	-0.251312
N	-1.993642	-1.036601	-1.550652
N	2.326491	-0.973681	0.126919
N	1.346292	2.542264	-0.249425
N	1.656093	3.054794	0.924074
C	-3.230235	-0.187451	0.337055
C	-3.564857	1.176593	-0.286040
C	-4.351431	-1.208907	0.225787
C	-0.804443	-0.868671	0.336684
C	-4.790175	1.784840	0.386596
C	-2.383324	2.135065	-0.193047
C	0.047103	-1.323963	-0.663712
C	-0.766197	-1.420886	-1.806687
C	-0.569988	-0.625093	1.782624
C	1.458925	-1.713924	-0.634104
C	3.691328	-1.472336	0.333348
C	2.095935	0.373948	0.437035
C	4.669708	-0.949303	-0.698297
C	2.449312	0.919430	1.651959
C	1.557854	1.266842	-0.498895
C	2.198861	2.272282	1.838117
H	-3.010784	-0.025782	1.394199
H	-3.799139	1.014521	-1.343225
H	-4.031616	-2.179841	0.603867
H	-5.208706	-0.897888	0.819979
H	-4.684243	-1.333320	-0.804821
H	-4.639994	1.886718	1.464097
H	-5.690820	1.192064	0.228949
H	-4.986432	2.780428	-0.013252
H	-2.087085	2.299666	0.845916
H	-2.646965	3.105637	-0.615661
H	-1.509464	1.777306	-0.738054
H	-0.481465	-1.733305	-2.800033
H	0.354301	-1.097015	2.104956
H	-0.502068	0.441183	2.006137
H	-1.372838	-1.041251	2.390894
H	4.008096	-1.186225	1.334678
H	3.659018	-2.558384	0.324826
H	5.661363	-1.356759	-0.501572
H	4.382063	-1.239675	-1.707821
H	4.746025	0.137729	-0.662547
H	2.885514	0.335637	2.450908
H	1.299360	0.940972	-1.498237
H	2.442590	2.745495	2.780022

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	1.224750
N2	C10	1.344825
N2	N3	1.337230
N2	C7	1.460198
N3	C14	1.311431
N4	C17	1.467668
N4	C16	1.371053
N4	C18	1.401939
N5	N6	1.317484
N5	C21	1.316699
N6	C22	1.319999
C7	H23	1.091718
C7	C9	1.520800
C7	C8	1.536501
C8	H24	1.094895
C8	C12	1.524249
C8	C11	1.524404
C9	H27	1.090135
C9	H26	1.088447
C9	H25	1.089926
C10	C15	1.484938
C10	C13	1.390401
C11	H30	1.090684
C11	H28	1.092676
C11	H29	1.089678
C12	H32	1.090926
C12	H33	1.090255
C12	H31	1.092838
C13	C16	1.464987
C13	C14	1.406145
C14	H34	1.079544
C15	H36	1.091566
C15	H37	1.089839
C15	H35	1.086701
C17	C19	1.514953
C17	H39	1.086562
C17	H38	1.088514
C18	C21	1.400984
C18	C20	1.377848
C19	H42	1.090294
C19	H40	1.090000
C19	H41	1.089125
C20	H43	1.081391
C20	C22	1.388376
C21	H44	1.082449
C22	H45	1.081905

Solvation input


CPCM Dielectric	-0.04888357Eh
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	-972.61390399	Eh
Nuclear Repulsion	1917.17586629	Eh
Electronic Energy	-2889.78977028	Eh
One Electron Energy	-5127.72883702	Eh
Two Electron Energy	2237.93906674	Eh
Potential Energy	-1940.91366119	Eh
Kinetic Energy	968.29975720	Eh
Virial Ratio	2.00445538
Dispersion correction	-0.026212507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.61567	15.00342	0.38776
y	3.52240	-3.69647	-0.17406
z	7.21314	-3.97124	3.24190
μ [Debye]			8.31078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61390399	Eh
Final Single Point Energy	-972.6401165
CPCM Dielectric	-0.04888357	Eh
Nuclear Repulsion	1917.17586629	Eh
Dispersion correction	-0.026212507	Eh

Report data

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