Dimpropyridaz_CONF43_gas

Title:	Dimpropyridaz_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348940
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_CONF43_gas
O	1.641059	-2.809686	1.057308
N	-1.858884	-0.153812	0.293796
N	-1.995105	-0.689733	1.506579
N	2.426652	-0.884563	0.171668
N	1.515125	2.615774	0.807614
N	2.069032	3.246840	-0.203604
C	-2.932391	0.681833	-0.227249
C	-4.253680	-0.097918	-0.262905
C	-2.982782	1.976117	0.576751
C	-0.654497	-0.394172	-0.257117
C	-5.373624	0.759092	-0.845560
C	-4.106318	-1.389183	-1.062041
C	0.040876	-1.142880	0.679206
C	-0.866184	-1.310976	1.742238
C	-0.280604	0.055490	-1.624498
C	1.403139	-1.690810	0.663208
C	3.703850	-1.539088	-0.117612
C	2.334065	0.497966	0.027722
C	3.703186	-2.300158	-1.433297
C	2.957392	1.175092	-1.003577
C	1.645557	1.313370	0.941742
C	2.786915	2.551959	-1.064231
H	-2.657837	0.922321	-1.258313
H	-4.512745	-0.356395	0.768031
H	-3.310638	1.784072	1.597984
H	-1.996880	2.440286	0.619639
H	-3.664420	2.693387	0.123398
H	-5.596082	1.631983	-0.233152
H	-6.293698	0.179278	-0.921780
H	-5.126611	1.109201	-1.851118
H	-5.052332	-1.930430	-1.092936
H	-3.364382	-2.060247	-0.630876
H	-3.817299	-1.183417	-2.096319
H	-0.709806	-1.847664	2.664894
H	-0.113578	1.133389	-1.672692
H	0.631989	-0.437619	-1.948888
H	-1.054039	-0.195664	-2.351211
H	4.477844	-0.772233	-0.114363
H	3.931270	-2.217339	0.703493
H	2.959071	-3.094805	-1.426254
H	3.496100	-1.647641	-2.282597
H	4.676806	-2.761647	-1.598699
H	3.537024	0.667057	-1.762546
H	1.177990	0.894955	1.822997
H	3.241722	3.126824	-1.861634

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	1.209878
N2	C10	1.346041
N2	N3	1.332895
N2	C7	1.456780
N3	C14	1.309939
N4	C16	1.392560
N4	C17	1.464008
N4	C18	1.393083
N5	N6	1.314389
N5	C21	1.315773
N6	C22	1.318671
C7	C8	1.534629
C7	C9	1.524509
C7	H23	1.093758
C8	C11	1.525853
C8	C12	1.525680
C8	H24	1.093963
C9	H26	1.090548
C9	H27	1.088410
C9	H25	1.089627
C10	C15	1.487186
C10	C13	1.385932
C11	H30	1.093041
C11	H28	1.089252
C11	H29	1.090197
C12	H33	1.093436
C12	H31	1.090342
C12	H32	1.089357
C13	C16	1.468415
C13	C14	1.407498
C14	H34	1.078787
C15	H36	1.086835
C15	H35	1.091827
C15	H37	1.090592
C17	H38	1.089561
C17	C19	1.519952
C17	H39	1.089017
C18	C21	1.405119
C18	C20	1.382250
C19	H42	1.090076
C19	H41	1.090859
C19	H40	1.088678
C20	H43	1.081715
C20	C22	1.388706
C21	H44	1.081804
C22	H45	1.083130

Total SCF energy

	Value	Units
Total Energy	-972.58723433	Eh
Nuclear Repulsion	1902.71587403	Eh
Electronic Energy	-2875.30310836	Eh
One Electron Energy	-5098.80135923	Eh
Two Electron Energy	2223.49825087	Eh
Potential Energy	-1940.93419569	Eh
Kinetic Energy	968.34696136	Eh
Virial Ratio	2.00437888
Dispersion correction	-0.025441086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.11039	18.41941	0.30902
y	-1.87692	1.71298	-0.16394
z	-13.77436	12.02599	-1.74837
μ [Debye]			4.53208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58723433	Eh
Final Single Point Energy	-972.61267541
Nuclear Repulsion	1902.71587403	Eh
Dispersion correction	-0.025441086	Eh

Report data

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