Dimpropyridaz_CONF48_water

Title:	Dimpropyridaz_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348878
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_CONF48_water
O	1.966567	-2.767846	-1.263286
N	-1.937324	-0.848231	-0.246112
N	-1.993757	-1.210704	-1.531803
N	2.377899	-0.805390	-0.221336
N	2.056825	2.394342	1.526030
N	1.283757	3.093406	0.724385
C	-3.078252	-0.205120	0.403491
C	-2.926196	1.328675	0.347848
C	-4.388003	-0.734496	-0.151415
C	-0.703221	-0.974145	0.277557
C	-2.927177	1.897055	-1.064787
C	-3.986408	2.003277	1.210091
C	0.092737	-1.454614	-0.750535
C	-0.778538	-1.599012	-1.842509
C	-0.385289	-0.697222	1.701136
C	1.530664	-1.736522	-0.772307
C	3.750295	-1.219517	0.096265
C	1.988595	0.509867	0.048005
C	3.837264	-2.115181	1.317484
C	1.218831	1.264430	-0.815541
C	2.395626	1.157978	1.219781
C	0.881594	2.546872	-0.410624
H	-3.024307	-0.495544	1.455409
H	-1.953293	1.562302	0.794101
H	-4.431982	-1.820319	-0.075174
H	-5.215584	-0.336996	0.433939
H	-4.550821	-0.459945	-1.191538
H	-3.879660	1.732888	-1.571207
H	-2.139136	1.471199	-1.685611
H	-2.761828	2.975006	-1.030666
H	-3.780112	3.070480	1.297589
H	-4.007002	1.589056	2.219563
H	-4.985813	1.899704	0.785595
H	-0.546667	-1.945597	-2.838198
H	-1.110356	-1.170555	2.364420
H	0.594155	-1.095071	1.958441
H	-0.387965	0.371205	1.923639
H	4.170349	-1.718361	-0.776062
H	4.341848	-0.317441	0.241393
H	3.269134	-3.035537	1.188016
H	4.877193	-2.391019	1.492175
H	3.470729	-1.612496	2.212545
H	0.881128	0.892855	-1.772426
H	3.014738	0.656927	1.952736
H	0.266262	3.173040	-1.043462

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	1.222580
N2	C7	1.461948
N2	N3	1.337001
N2	C10	1.346512
N3	C14	1.313042
N4	C17	1.468279
N4	C16	1.374184
N4	C18	1.397857
N5	C21	1.318018
N5	N6	1.314899
N6	C22	1.322377
C7	C8	1.542318
C7	C9	1.517764
C7	H23	1.092606
C8	C11	1.522693
C8	H24	1.095565
C8	C12	1.524008
C9	H26	1.088823
C9	H25	1.089384
C9	H27	1.088000
C10	C15	1.484703
C10	C13	1.386136
C11	H28	1.091163
C11	H30	1.091093
C11	H29	1.089855
C12	H33	1.090750
C12	H31	1.090475
C12	H32	1.091346
C13	C16	1.465462
C13	C14	1.404414
C14	H34	1.079482
C15	H37	1.091353
C15	H36	1.088026
C15	H35	1.090739
C17	C19	1.516955
C17	H38	1.089149
C17	H39	1.088457
C18	C20	1.381164
C18	C21	1.399565
C19	H42	1.090034
C19	H41	1.089980
C19	H40	1.089307
C20	C22	1.386486
C20	H43	1.080620
C21	H44	1.082393
C22	H45	1.082222

Solvation input


CPCM Dielectric	-0.04629107Eh
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	-972.61143545	Eh
Nuclear Repulsion	1936.17537953	Eh
Electronic Energy	-2908.78681498	Eh
One Electron Energy	-5164.91699057	Eh
Two Electron Energy	2256.13017559	Eh
Potential Energy	-1940.91241457	Eh
Kinetic Energy	968.30097912	Eh
Virial Ratio	2.00445157
Dispersion correction	-0.027347118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.50732	16.12816	-0.37916
y	3.13193	-2.90066	0.23128
z	7.69609	-6.71465	0.98143
μ [Debye]			2.73815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61143545	Eh
Final Single Point Energy	-972.63878257
CPCM Dielectric	-0.04629107	Eh
Nuclear Repulsion	1936.17537953	Eh
Dispersion correction	-0.027347118	Eh

Report data

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