Dimpropyridaz_CONF47_water

Title:	Dimpropyridaz_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348879
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_CONF47_water
O	1.884350	-2.626950	-1.342269
N	-1.981545	-0.732343	-0.287121
N	-2.017091	-1.022311	-1.592685
N	2.363863	-0.776984	-0.135679
N	2.229503	2.377926	1.712983
N	1.589611	3.177079	0.886717
C	-3.196198	-0.300918	0.399257
C	-3.531903	1.178562	0.135444
C	-4.349851	-1.244237	0.101664
C	-0.747129	-0.854561	0.239416
C	-2.386179	2.099440	0.537468
C	-3.983454	1.483602	-1.287508
C	0.068928	-1.250108	-0.809765
C	-0.789619	-1.353407	-1.916061
C	-0.429543	-0.663688	1.677567
C	1.490239	-1.603899	-0.800373
C	3.670381	-1.321472	0.254166
C	2.067693	0.553224	0.168207
C	3.589451	-2.265900	1.438944
C	1.426602	1.403731	-0.710069
C	2.460220	1.122453	1.386362
C	1.203741	2.705050	-0.286015
H	-2.972433	-0.384415	1.463690
H	-4.374711	1.384917	0.803618
H	-4.623231	-1.255866	-0.951448
H	-4.108233	-2.263998	0.400903
H	-5.224581	-0.930538	0.670765
H	-1.519789	1.971025	-0.114263
H	-2.062563	1.925569	1.564713
H	-2.691339	3.143972	0.463337
H	-3.177223	1.345973	-2.007574
H	-4.307895	2.522549	-1.356442
H	-4.823325	0.864386	-1.603334
H	-0.540042	-1.633338	-2.928484
H	0.543808	-1.089916	1.909675
H	-0.412530	0.390537	1.955598
H	-1.157283	-1.161862	2.318301
H	4.106508	-1.824051	-0.608494
H	4.327138	-0.482388	0.476427
H	4.585427	-2.640896	1.675058
H	3.201465	-1.765253	2.326413
H	2.953499	-3.125888	1.230026
H	1.112237	1.092798	-1.696476
H	2.979178	0.539741	2.136746
H	0.701033	3.409971	-0.935073

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	1.222951
N2	C7	1.460351
N2	N3	1.337850
N2	C10	1.347576
N3	C14	1.311825
N4	C17	1.468140
N4	C16	1.374345
N4	C18	1.396251
N5	N6	1.315607
N5	C21	1.317621
N6	C22	1.321744
C7	C8	1.539856
C7	C9	1.519647
C7	H23	1.090899
C8	C11	1.523917
C8	H24	1.095155
C8	C12	1.523726
C9	H27	1.089695
C9	H26	1.089879
C9	H25	1.088079
C10	C15	1.485117
C10	C13	1.386790
C11	H29	1.090959
C11	H30	1.090718
C11	H28	1.091730
C12	H31	1.089700
C12	H32	1.090608
C12	H33	1.090210
C13	C16	1.464712
C13	C14	1.404160
C14	H34	1.079653
C15	H35	1.087638
C15	H36	1.090404
C15	H37	1.090102
C17	H39	1.088481
C17	C19	1.517298
C17	H38	1.089484
C18	C20	1.380481
C18	C21	1.400714
C19	H41	1.090313
C19	H40	1.090110
C19	H42	1.089799
C20	C22	1.386694
C20	H43	1.080973
C21	H44	1.082565
C22	H45	1.082084

Solvation input


CPCM Dielectric	-0.04646798Eh
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	-972.61150293	Eh
Nuclear Repulsion	1932.74099598	Eh
Electronic Energy	-2905.35249892	Eh
One Electron Energy	-5158.26460678	Eh
Two Electron Energy	2252.91210787	Eh
Potential Energy	-1940.91535608	Eh
Kinetic Energy	968.30385315	Eh
Virial Ratio	2.00444866
Dispersion correction	-0.027226832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.49613	15.94075	-0.55538
y	0.25240	-0.27647	-0.02407
z	6.71010	-5.63066	1.07944
μ [Debye]			3.08618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61150293	Eh
Final Single Point Energy	-972.63872977
CPCM Dielectric	-0.04646798	Eh
Nuclear Repulsion	1932.74099598	Eh
Dispersion correction	-0.027226832	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License