Dimpropyridaz_CONF72_water

Title:	Dimpropyridaz_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348871
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_CONF72_water
O	1.508122	-2.935354	0.441233
N	-1.868848	-0.036649	0.400673
N	-1.884726	-0.694452	1.564528
N	2.300010	-0.975328	-0.364385
N	2.744538	2.553845	-1.229831
N	2.413688	3.174659	-0.117185
C	-3.004155	0.783513	-0.017559
C	-4.040281	-0.049966	-0.795481
C	-3.567486	1.559051	1.160540
C	-0.754938	-0.270217	-0.318070
C	-4.836336	-1.011793	0.077408
C	-4.972765	0.866068	-1.580325
C	0.009851	-1.138436	0.447809
C	-0.761954	-1.373768	1.598755
C	-0.524661	0.311630	-1.664264
C	1.315552	-1.753171	0.188349
C	3.560487	-1.609305	-0.768550
C	2.309882	0.422026	-0.230764
C	4.581704	-1.662418	0.353751
C	1.992330	1.073006	0.942077
C	2.692884	1.238837	-1.299290
C	2.049855	2.459728	0.932567
H	-2.587616	1.511800	-0.716559
H	-3.477342	-0.642185	-1.525686
H	-2.791314	2.156908	1.637025
H	-4.335207	2.246058	0.809541
H	-4.012957	0.916572	1.916175
H	-4.196788	-1.690590	0.640281
H	-5.492844	-1.622557	-0.543122
H	-5.469215	-0.479811	0.789713
H	-5.629409	0.280283	-2.224734
H	-4.415667	1.554944	-2.218386
H	-5.609823	1.460687	-0.923076
H	-0.513731	-1.988072	2.451135
H	0.306160	-0.184351	-2.158517
H	-1.398083	0.192452	-2.305506
H	-0.299038	1.378055	-1.608089
H	3.335091	-2.607169	-1.137920
H	3.961616	-1.053525	-1.615034
H	5.496014	-2.133727	-0.006778
H	4.841473	-0.662943	0.705250
H	4.217674	-2.240049	1.203151
H	1.712935	0.544541	1.843268
H	2.963799	0.814425	-2.257770
H	1.802059	3.022106	1.823257

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	1.224169
N2	N3	1.336980
N2	C10	1.346084
N2	C7	1.461679
N3	C14	1.312729
N4	C16	1.371026
N4	C17	1.467678
N4	C18	1.403763
N5	N6	1.316379
N5	C21	1.317854
N6	C22	1.321166
C7	C9	1.518788
C7	H23	1.092020
C7	C8	1.540587
C8	C11	1.523401
C8	H24	1.095821
C8	C12	1.524672
C9	H25	1.089456
C9	H26	1.088382
C9	H27	1.087294
C10	C15	1.484524
C10	C13	1.387544
C11	H30	1.091292
C11	H28	1.089318
C11	H29	1.090455
C12	H31	1.090683
C12	H32	1.091801
C12	H33	1.091509
C13	C16	1.466313
C13	C14	1.405610
C14	H34	1.079600
C15	H36	1.090074
C15	H35	1.086530
C15	H37	1.091478
C17	H39	1.089188
C17	H38	1.087644
C17	C19	1.518310
C18	C21	1.398434
C18	C20	1.378467
C19	H42	1.089796
C19	H41	1.090863
C19	H40	1.089989
C20	C22	1.387947
C20	H43	1.081426
C21	H44	1.082684
C22	H45	1.082128

Solvation input


CPCM Dielectric	-0.04609048Eh
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	-972.61200307	Eh
Nuclear Repulsion	1889.05873254	Eh
Electronic Energy	-2861.67073561	Eh
One Electron Energy	-5071.00460057	Eh
Two Electron Energy	2209.33386496	Eh
Potential Energy	-1940.90303156	Eh
Kinetic Energy	968.29102849	Eh
Virial Ratio	2.00446248
Dispersion correction	-0.024817758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.70317	20.24267	-0.46050
y	0.11005	0.36931	0.47936
z	-4.61017	3.73735	-0.87282
μ [Debye]			2.78864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61200307	Eh
Final Single Point Energy	-972.63682083
CPCM Dielectric	-0.04609048	Eh
Nuclear Repulsion	1889.05873254	Eh
Dispersion correction	-0.024817758	Eh

Report data

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