Dimpropyridaz_CONF20_water

Title:	Dimpropyridaz_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348891
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_CONF20_water
O	1.499735	-2.793268	0.305478
N	-2.050823	-0.614184	-0.449624
N	-1.538650	0.058623	-1.487132
N	2.487561	-0.854530	-0.318782
N	1.610333	2.513206	0.830976
N	2.239157	3.286486	-0.031559
C	-3.467898	-0.495798	-0.108300
C	-3.706893	0.671022	0.869357
C	-4.317944	-0.453609	-1.366006
C	-1.121445	-1.306164	0.232796
C	-3.458033	2.046380	0.262768
C	-5.110227	0.589179	1.460322
C	0.083472	-1.054550	-0.409728
C	-0.251739	-0.191179	-1.470312
C	-1.431736	-2.121796	1.434000
C	1.385858	-1.638561	-0.086147
C	3.821737	-1.456940	-0.244856
C	2.420509	0.545788	-0.266564
C	4.419692	-1.392513	1.146680
C	3.105112	1.354612	-1.145030
C	1.695876	1.203925	0.735317
C	2.968585	2.727178	-0.978519
H	-3.713797	-1.417153	0.424214
H	-2.998522	0.532668	1.693625
H	-4.141766	0.437802	-1.964348
H	-4.128187	-1.326197	-1.990609
H	-5.372228	-0.473028	-1.094248
H	-3.568858	2.815882	1.028313
H	-4.172663	2.273751	-0.530217
H	-2.455199	2.145082	-0.151740
H	-5.313927	-0.397055	1.881882
H	-5.879394	0.799723	0.715384
H	-5.227723	1.319405	2.261924
H	0.393265	0.225089	-2.229429
H	-2.031904	-1.565397	2.153547
H	-1.986797	-3.022941	1.168416
H	-0.518808	-2.431236	1.934268
H	3.748324	-2.484928	-0.590991
H	4.463238	-0.940412	-0.957400
H	5.410652	-1.846431	1.142016
H	4.529798	-0.362074	1.486312
H	3.807809	-1.927942	1.871564
H	3.711779	0.961426	-1.949237
H	1.169838	0.644655	1.498639
H	3.469722	3.410129	-1.651641

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	1.224617
N2	N3	1.338437
N2	C10	1.344722
N2	C7	1.462402
N3	C14	1.311039
N4	C16	1.372069
N4	C17	1.465738
N4	C18	1.402895
N5	C21	1.315555
N5	N6	1.318085
N6	C22	1.319706
C7	C9	1.518612
C7	H23	1.092215
C7	C8	1.540909
C8	C12	1.524888
C8	H24	1.095604
C8	C11	1.523644
C9	H26	1.089746
C9	H27	1.088919
C9	H25	1.087964
C10	C15	1.484731
C10	C13	1.388514
C11	H30	1.089603
C11	H29	1.091430
C11	H28	1.091089
C12	H33	1.090688
C12	H32	1.091274
C12	H31	1.091725
C13	C14	1.408053
C13	C16	1.463551
C14	H34	1.079615
C15	H37	1.086029
C15	H35	1.089738
C15	H36	1.091187
C17	H38	1.087179
C17	H39	1.089056
C17	C19	1.515940
C18	C21	1.400715
C18	C20	1.376437
C19	H41	1.090540
C19	H40	1.089984
C19	H42	1.089285
C20	H43	1.081383
C20	C22	1.389353
C21	H44	1.082663
C22	H45	1.081967

Solvation input


CPCM Dielectric	-0.04558808Eh
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	-972.61346154	Eh
Nuclear Repulsion	1879.18199569	Eh
Electronic Energy	-2851.79545723	Eh
One Electron Energy	-5052.29354083	Eh
Two Electron Energy	2200.49808360	Eh
Potential Energy	-1940.91320902	Eh
Kinetic Energy	968.29974748	Eh
Virial Ratio	2.00445494
Dispersion correction	-0.023884840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.90460	20.12488	0.22028
y	-2.66013	1.68964	-0.97049
z	6.37762	-6.64123	-0.26360
μ [Debye]			2.61677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61346154	Eh
Final Single Point Energy	-972.63734638
CPCM Dielectric	-0.04558808	Eh
Nuclear Repulsion	1879.18199569	Eh
Dispersion correction	-0.023884840	Eh

Report data

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