Dimpropyridaz_CONF32_water

Title:	Dimpropyridaz_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348887
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_CONF32_water
O	1.470977	-2.770098	0.336017
N	-2.089407	-0.626885	-0.451429
N	-1.572743	0.064063	-1.475216
N	2.457249	-0.834636	-0.301576
N	3.128344	2.679908	-1.076610
N	2.428248	3.321983	-0.166502
C	-3.514192	-0.536122	-0.129492
C	-3.787734	0.613356	0.859490
C	-4.347837	-0.492286	-1.397901
C	-1.159761	-1.315481	0.234116
C	-3.574219	2.001583	0.268949
C	-5.191151	0.487369	1.443460
C	0.050072	-1.042456	-0.391144
C	-0.283277	-0.170741	-1.445243
C	-1.476664	-2.150122	1.420846
C	1.354820	-1.618060	-0.062084
C	3.791053	-1.442964	-0.234731
C	2.399164	0.565329	-0.225233
C	4.418479	-1.348049	1.141472
C	1.684044	1.239978	0.742070
C	3.121281	1.362108	-1.117868
C	1.728586	2.626062	0.712352
H	-3.751627	-1.468368	0.387582
H	-3.079355	0.484733	1.685296
H	-4.180016	0.409650	-1.982940
H	-4.136687	-1.353659	-2.031069
H	-5.405260	-0.532067	-1.139731
H	-3.706455	2.759139	1.043192
H	-4.294109	2.219418	-0.522070
H	-2.573934	2.131685	-0.143409
H	-5.333154	1.208287	2.249503
H	-5.368210	-0.507349	1.857101
H	-5.962568	0.680950	0.696225
H	0.365732	0.263209	-2.191329
H	-2.014182	-3.056028	1.135893
H	-0.567443	-2.452158	1.932483
H	-2.096354	-1.610925	2.137102
H	3.703911	-2.478897	-0.552335
H	4.423833	-0.951606	-0.972748
H	3.812853	-1.849498	1.895827
H	5.399830	-1.822809	1.128488
H	4.559142	-0.310929	1.447890
H	1.111451	0.731284	1.505144
H	3.715416	0.921119	-1.907942
H	1.182133	3.205082	1.444965

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	1.224405
N2	N3	1.338839
N2	C10	1.344759
N2	C7	1.463521
N3	C14	1.311013
N4	C16	1.373484
N4	C17	1.467503
N4	C18	1.403248
N5	N6	1.315557
N5	C21	1.318465
N6	C22	1.321445
C7	C9	1.518469
C7	H23	1.092165
C7	C8	1.540847
C8	C12	1.525278
C8	H24	1.095582
C8	C11	1.523647
C9	H26	1.089702
C9	H27	1.089210
C9	H25	1.088082
C10	C15	1.485053
C10	C13	1.388952
C11	H30	1.089741
C11	H29	1.091515
C11	H28	1.091251
C12	H31	1.090685
C12	H33	1.091292
C12	H32	1.091748
C13	C14	1.407883
C13	C16	1.463546
C14	H34	1.079893
C15	H36	1.086131
C15	H37	1.089849
C15	H35	1.091233
C17	H38	1.087025
C17	H39	1.089271
C17	C19	1.515456
C18	C21	1.397536
C18	C20	1.379211
C19	H42	1.090548
C19	H41	1.090236
C19	H40	1.089626
C20	C22	1.387118
C20	H43	1.081163
C21	H44	1.082444
C22	H45	1.081941

Solvation input


CPCM Dielectric	-0.04481342Eh
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	-972.61291148	Eh
Nuclear Repulsion	1873.03190363	Eh
Electronic Energy	-2845.64481511	Eh
One Electron Energy	-5039.37053295	Eh
Two Electron Energy	2193.72571784	Eh
Potential Energy	-1940.90009673	Eh
Kinetic Energy	968.28718525	Eh
Virial Ratio	2.00446740
Dispersion correction	-0.023761587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.83995	21.47278	-1.36717
y	-3.33772	2.16468	-1.17304
z	9.40295	-7.70580	1.69715
μ [Debye]			6.29089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61291148	Eh
Final Single Point Energy	-972.63667307
CPCM Dielectric	-0.04481342	Eh
Nuclear Repulsion	1873.03190363	Eh
Dispersion correction	-0.023761587	Eh

Report data

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