Dimpropyridaz_CONF16_water

Title:	Dimpropyridaz_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348893
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_CONF16_water
O	1.454448	-2.837307	0.511204
N	-2.082895	-0.683096	-0.473139
N	-1.478886	-0.001144	-1.454747
N	2.405557	-0.808814	0.218030
N	1.191366	2.533872	1.087482
N	1.943854	3.320690	0.342057
C	-3.522096	-0.540145	-0.266168
C	-3.901825	0.842644	0.297366
C	-4.288699	-0.921330	-1.521693
C	-1.216233	-1.377517	0.287477
C	-3.104517	1.178922	1.551932
C	-3.836726	1.990879	-0.702415
C	0.042473	-1.103241	-0.229198
C	-0.197153	-0.235636	-1.311628
C	-1.624196	-2.217134	1.442484
C	1.325278	-1.657146	0.213354
C	3.756278	-1.386154	0.233794
C	2.273692	0.582217	0.217489
C	4.178034	-1.967942	-1.101845
C	3.085634	1.407217	-0.529086
C	1.342063	1.228855	1.043933
C	2.866987	2.775515	-0.425904
H	-3.773524	-1.267591	0.506770
H	-4.950230	0.727453	0.593239
H	-5.358355	-0.817156	-1.338930
H	-4.032223	-0.296648	-2.375249
H	-4.099390	-1.960476	-1.791326
H	-2.047587	1.346617	1.330606
H	-3.169716	0.387341	2.300564
H	-3.485993	2.092632	2.009749
H	-4.227897	2.899315	-0.240776
H	-4.435687	1.801606	-1.593794
H	-2.816035	2.199350	-1.020931
H	0.516495	0.190700	-2.000662
H	-2.139169	-1.630165	2.202979
H	-2.296393	-3.018220	1.132404
H	-0.756589	-2.674732	1.908635
H	4.442971	-0.598300	0.537377
H	3.800142	-2.143548	1.015370
H	4.197409	-1.206708	-1.882131
H	5.182282	-2.383617	-1.015656
H	3.515104	-2.769907	-1.425464
H	3.854394	1.032007	-1.190622
H	0.703848	0.664159	1.711250
H	3.466200	3.464530	-1.006623

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	1.224001
N2	N3	1.339194
N2	C7	1.461017
N2	C10	1.346054
N3	C14	1.310843
N4	C16	1.373569
N4	C17	1.469019
N4	C18	1.397267
N5	C21	1.314411
N5	N6	1.319462
N6	C22	1.318770
C7	H23	1.090792
C7	C9	1.519646
C7	C8	1.540737
C8	H24	1.095428
C8	C12	1.523891
C8	C11	1.524047
C9	H27	1.090121
C9	H25	1.090146
C9	H26	1.088377
C10	C15	1.485070
C10	C13	1.387992
C11	H28	1.092798
C11	H30	1.090865
C11	H29	1.091467
C12	H33	1.089368
C12	H31	1.091504
C12	H32	1.090475
C13	C14	1.407769
C13	C16	1.465692
C14	H34	1.079733
C15	H37	1.086018
C15	H35	1.089992
C15	H36	1.090751
C17	H38	1.088312
C17	H39	1.089234
C17	C19	1.516670
C18	C21	1.403240
C18	C20	1.377407
C19	H40	1.090275
C19	H41	1.090288
C19	H42	1.089657
C20	H43	1.081390
C20	C22	1.389494
C21	H44	1.082364
C22	H45	1.082143

Solvation input


CPCM Dielectric	-0.04613137Eh
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	-972.61217461	Eh
Nuclear Repulsion	1899.72501153	Eh
Electronic Energy	-2872.33718614	Eh
One Electron Energy	-5093.41532869	Eh
Two Electron Energy	2221.07814256	Eh
Potential Energy	-1940.89331768	Eh
Kinetic Energy	968.28114307	Eh
Virial Ratio	2.00447291
Dispersion correction	-0.024913770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.70236	17.03482	0.33246
y	-3.36777	2.33506	-1.03271
z	-1.02380	0.88078	-0.14302
μ [Debye]			2.78147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61217461	Eh
Final Single Point Energy	-972.63708838
CPCM Dielectric	-0.04613137	Eh
Nuclear Repulsion	1899.72501153	Eh
Dispersion correction	-0.024913770	Eh

Report data

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