Dimpropyridaz_CONF27_gas

Title:	Dimpropyridaz_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348949
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_CONF27_gas
O	1.139978	-2.546138	0.643880
N	-2.138121	-0.100558	-0.338149
N	-1.690891	0.993131	0.286193
N	2.295612	-0.607567	0.730844
N	3.412324	2.860590	0.349014
N	3.078901	3.144514	-0.886221
C	-3.500812	-0.119555	-0.852268
C	-4.558054	-0.197259	0.266849
C	-3.712666	1.036774	-1.818355
C	-1.221774	-1.086198	-0.386224
C	-4.300717	-1.384026	1.188803
C	-4.734781	1.085283	1.073176
C	-0.091787	-0.584038	0.245560
C	-0.461960	0.719351	0.640156
C	-1.465955	-2.401230	-1.036803
C	1.136420	-1.337768	0.525433
C	3.462746	-1.316902	1.257506
C	2.523493	0.642132	0.141584
C	4.322063	-1.942034	0.170593
C	2.189214	0.940709	-1.164489
C	3.149124	1.670784	0.852639
C	2.485240	2.217888	-1.618365
H	-3.584479	-1.051099	-1.416553
H	-5.499558	-0.386345	-0.262527
H	-4.734981	1.024043	-2.196879
H	-3.534636	1.997551	-1.340359
H	-3.038325	0.956514	-2.670943
H	-3.382003	-1.254522	1.763200
H	-4.222027	-2.322187	0.635737
H	-5.116507	-1.497795	1.903102
H	-4.983286	1.938809	0.442786
H	-3.835578	1.338318	1.631523
H	-5.551643	0.962574	1.785662
H	0.115985	1.452604	1.180877
H	-1.803482	-2.284951	-2.067916
H	-0.557736	-2.994406	-1.038763
H	-2.223349	-2.976270	-0.502515
H	4.053146	-0.610444	1.842385
H	3.108457	-2.078976	1.948390
H	3.762089	-2.691048	-0.387127
H	4.692800	-1.190749	-0.528373
H	5.188113	-2.432549	0.615523
H	1.713564	0.218639	-1.813713
H	3.443841	1.533731	1.886648
H	2.242811	2.513329	-2.631501

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	1.214167
N2	C7	1.456573
N2	N3	1.336403
N2	C10	1.346659
N3	C14	1.307867
N4	C17	1.463807
N4	C16	1.385321
N4	C18	1.400323
N5	C21	1.318541
N5	N6	1.310568
N6	C22	1.321781
C7	C9	1.521612
C7	H23	1.092333
C7	C8	1.541500
C8	H24	1.096550
C8	C11	1.524676
C8	C12	1.525224
C9	H26	1.087781
C9	H25	1.090216
C9	H27	1.089993
C10	C15	1.487342
C10	C13	1.388591
C11	H28	1.091210
C11	H29	1.091888
C11	H30	1.090266
C12	H32	1.088276
C12	H31	1.089795
C12	H33	1.090852
C13	C16	1.467968
C13	C14	1.411225
C14	H34	1.078916
C15	H36	1.084769
C15	H35	1.091164
C15	H37	1.090771
C17	H39	1.087933
C17	H38	1.090751
C17	C19	1.520064
C18	C20	1.380839
C18	C21	1.398263
C19	H42	1.090234
C19	H40	1.088873
C19	H41	1.091068
C20	H43	1.081258
C20	C22	1.387379
C21	H44	1.083889
C22	H45	1.082821

Total SCF energy

	Value	Units
Total Energy	-972.58875494	Eh
Nuclear Repulsion	1869.91982776	Eh
Electronic Energy	-2842.50858270	Eh
One Electron Energy	-5033.47593660	Eh
Two Electron Energy	2190.96735391	Eh
Potential Energy	-1940.92843878	Eh
Kinetic Energy	968.33968384	Eh
Virial Ratio	2.00438800
Dispersion correction	-0.023752802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.68866	21.59719	-1.09147
y	-10.14555	8.81126	-1.33430
z	-1.48550	0.77526	-0.71024
μ [Debye]			4.73901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58875494	Eh
Final Single Point Energy	-972.61250774
Nuclear Repulsion	1869.91982776	Eh
Dispersion correction	-0.023752802	Eh

Report data

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