Dimpropyridaz_CONF32_gas

Title:	Dimpropyridaz_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348946
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_gas
O	1.442554	-2.679511	0.427973
N	-2.095742	-0.567881	-0.406046
N	-1.578124	0.201346	-1.367094
N	2.479646	-0.799061	-0.275068
N	3.247948	2.644153	-1.263058
N	2.620549	3.356971	-0.359521
C	-3.524975	-0.530214	-0.124209
C	-3.862873	0.588938	0.881569
C	-4.317683	-0.483463	-1.420523
C	-1.164469	-1.283983	0.250919
C	-3.726509	1.992406	0.302144
C	-5.251809	0.375406	1.476402
C	0.051253	-0.940497	-0.322694
C	-0.287032	-0.007671	-1.326406
C	-1.494566	-2.222894	1.355767
C	1.347588	-1.547374	-0.000415
C	3.778446	-1.466990	-0.187413
C	2.482617	0.601828	-0.266161
C	4.371866	-1.435225	1.210969
C	1.835473	1.356545	0.691852
C	3.187483	1.327247	-1.231101
C	1.935875	2.736274	0.585557
H	-3.748826	-1.481033	0.367073
H	-3.140502	0.492226	1.701027
H	-4.115835	0.419322	-1.991575
H	-4.070206	-1.336992	-2.050530
H	-5.384774	-0.527739	-1.206964
H	-3.882722	2.736961	1.083725
H	-4.470605	2.179738	-0.473523
H	-2.744223	2.165701	-0.134492
H	-5.438970	1.091744	2.276574
H	-5.363696	-0.624679	1.900219
H	-6.038789	0.512313	0.733151
H	0.359777	0.493326	-2.029845
H	-2.063307	-3.079280	0.988809
H	-0.587331	-2.613427	1.804623
H	-2.087070	-1.741864	2.135347
H	3.651036	-2.493806	-0.522451
H	4.455121	-0.985525	-0.894045
H	3.738718	-1.972214	1.914667
H	5.353263	-1.910165	1.211501
H	4.501327	-0.412960	1.568069
H	1.269639	0.901844	1.493372
H	3.722934	0.821750	-2.026470
H	1.447568	3.382481	1.304322

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	1.214195
N2	N3	1.335385
N2	C10	1.345985
N2	C7	1.457243
N3	C14	1.308534
N4	C16	1.384544
N4	C17	1.463111
N4	C18	1.400920
N5	C21	1.318681
N5	N6	1.310770
N6	C22	1.321823
C7	C9	1.520198
C7	H23	1.093400
C7	C8	1.542163
C8	H24	1.096670
C8	C12	1.525964
C8	C11	1.524484
C9	H26	1.089342
C9	H27	1.089152
C9	H25	1.087136
C10	C15	1.487013
C10	C13	1.387442
C11	H30	1.088838
C11	H29	1.091069
C11	H28	1.090703
C12	H31	1.090158
C12	H33	1.091102
C12	H32	1.091929
C13	C14	1.411396
C13	C16	1.467190
C14	H34	1.078975
C15	H36	1.084925
C15	H37	1.090961
C15	H35	1.091568
C17	H38	1.087582
C17	H39	1.090425
C17	C19	1.519417
C18	C20	1.380646
C18	C21	1.397919
C19	H42	1.090553
C19	H41	1.090279
C19	H40	1.088313
C20	C22	1.387455
C20	H43	1.081367
C21	H44	1.083904
C22	H45	1.082890

Total SCF energy

	Value	Units
Total Energy	-972.58879736	Eh
Nuclear Repulsion	1866.15100948	Eh
Electronic Energy	-2838.73980684	Eh
One Electron Energy	-5025.84591825	Eh
Two Electron Energy	2187.10611141	Eh
Potential Energy	-1940.93457982	Eh
Kinetic Energy	968.34578246	Eh
Virial Ratio	2.00438171
Dispersion correction	-0.023410615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.64071	22.51029	-1.13043
y	-4.43495	3.46880	-0.96615
z	9.49164	-8.37229	1.11935
μ [Debye]			4.73092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58879736	Eh
Final Single Point Energy	-972.61220798
Nuclear Repulsion	1866.15100948	Eh
Dispersion correction	-0.023410615	Eh

Report data

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