Dimpropyridaz_CONF19_water

Title:	Dimpropyridaz_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348892
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_CONF19_water
O	1.127618	-2.553500	0.827505
N	-2.089255	-0.005376	-0.178695
N	-1.587445	1.067967	0.446662
N	2.341741	-0.650021	0.685278
N	2.251349	1.842903	-1.998895
N	2.893930	2.863325	-1.466679
C	-3.468267	0.014205	-0.661057
C	-4.499032	-0.104173	0.476449
C	-3.697589	1.205500	-1.575949
C	-1.214905	-1.025390	-0.241569
C	-4.260097	-1.351444	1.318246
C	-4.629488	1.128162	1.363772
C	-0.057084	-0.570912	0.379923
C	-0.362457	0.744680	0.779898
C	-1.503307	-2.317606	-0.914971
C	1.161073	-1.346461	0.619777
C	3.551164	-1.330530	1.159727
C	2.533192	0.558698	0.000910
C	4.357826	-1.949674	0.034809
C	3.229992	1.613870	0.544633
C	2.079132	0.734136	-1.311980
C	3.375339	2.748949	-0.243190
H	-3.575582	-0.888397	-1.263514
H	-5.453284	-0.234762	-0.045149
H	-3.033899	1.164049	-2.439706
H	-4.723055	1.185788	-1.945268
H	-3.541038	2.158161	-1.073730
H	-5.075246	-1.493005	2.029243
H	-3.336650	-1.280509	1.896672
H	-4.201957	-2.250597	0.702381
H	-5.460882	0.995342	2.058018
H	-4.831723	2.033849	0.791401
H	-3.732655	1.300819	1.957736
H	0.256391	1.448242	1.315798
H	-1.959129	-2.163756	-1.892977
H	-0.588262	-2.882831	-1.064716
H	-2.184115	-2.934399	-0.326759
H	4.154117	-0.604293	1.704161
H	3.253616	-2.083173	1.885617
H	5.242078	-2.439268	0.443214
H	3.779872	-2.697012	-0.508686
H	4.697768	-1.195370	-0.676163
H	3.641381	1.588489	1.544282
H	1.562857	-0.062506	-1.832555
H	3.900687	3.613827	0.139746

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	1.225240
N2	N3	1.339757
N2	C7	1.461072
N2	C10	1.344942
N3	C14	1.310021
N4	C16	1.372332
N4	C17	1.466594
N4	C18	1.402146
N5	C21	1.315627
N5	N6	1.318114
N6	C22	1.319758
C7	C9	1.519474
C7	H23	1.090487
C7	C8	1.539614
C8	H24	1.095315
C8	C11	1.523613
C8	C12	1.524143
C9	H27	1.088253
C9	H26	1.090122
C9	H25	1.090082
C10	C15	1.485419
C10	C13	1.390450
C11	H29	1.091954
C11	H30	1.091396
C11	H28	1.090882
C12	H33	1.089455
C12	H32	1.090310
C12	H31	1.091254
C13	C16	1.463869
C13	C14	1.408551
C14	H34	1.079426
C15	H36	1.085914
C15	H35	1.089926
C15	H37	1.090838
C17	H39	1.087163
C17	H38	1.089670
C17	C19	1.516405
C18	C21	1.400225
C18	C20	1.376428
C19	H42	1.090879
C19	H40	1.090137
C19	H41	1.089923
C20	H43	1.081288
C20	C22	1.389315
C21	H44	1.082671
C22	H45	1.081963

Solvation input


CPCM Dielectric	-0.04520967Eh
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	-972.61294036	Eh
Nuclear Repulsion	1876.82555034	Eh
Electronic Energy	-2849.43849070	Eh
One Electron Energy	-5047.66634561	Eh
Two Electron Energy	2198.22785490	Eh
Potential Energy	-1940.90915353	Eh
Kinetic Energy	968.29621317	Eh
Virial Ratio	2.00445806
Dispersion correction	-0.024059967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.51565	20.35677	-0.15887
y	-7.83264	7.00922	-0.82342
z	3.02609	-2.12111	0.90498
μ [Debye]			3.13605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61294036	Eh
Final Single Point Energy	-972.63700033
CPCM Dielectric	-0.04520967	Eh
Nuclear Repulsion	1876.82555034	Eh
Dispersion correction	-0.024059967	Eh

Report data

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