Dimpropyridaz_CONF1_gas

Title:	Dimpropyridaz_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348959
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_CONF1_gas
O	1.444482	-2.744279	0.371877
N	-2.089069	-0.581123	-0.495005
N	-1.552093	0.144302	-1.478037
N	2.456981	-0.825253	-0.269344
N	1.623649	2.579445	0.821923
N	2.301822	3.326696	-0.018146
C	-3.510131	-0.431477	-0.219534
C	-3.811677	1.001633	0.250751
C	-4.314810	-0.861661	-1.439293
C	-1.182406	-1.310367	0.179287
C	-5.267659	1.130368	0.688821
C	-2.882469	1.432004	1.381915
C	0.042565	-1.016461	-0.402321
C	-0.267756	-0.101875	-1.431437
C	-1.528494	-2.198121	1.320676
C	1.335555	-1.609630	-0.044462
C	3.770289	-1.462267	-0.178114
C	2.417563	0.573581	-0.227324
C	4.356172	-1.420601	1.223244
C	3.145540	1.362778	-1.093670
C	1.676387	1.267016	0.738615
C	3.042411	2.739579	-0.939683
H	-3.731282	-1.112657	0.607081
H	-3.642440	1.666723	-0.601907
H	-5.379206	-0.890300	-1.213400
H	-4.155910	-0.176249	-2.270852
H	-4.020536	-1.859709	-1.763234
H	-5.969261	0.939908	-0.122577
H	-5.467197	2.138050	1.053910
H	-5.500462	0.438524	1.502073
H	-1.837202	1.467566	1.075485
H	-2.965030	0.762993	2.242851
H	-3.143861	2.432741	1.727294
H	0.396538	0.360059	-2.145334
H	-1.966794	-1.639564	2.149492
H	-2.242938	-2.967530	1.024814
H	-0.640128	-2.705818	1.682444
H	3.666423	-2.490765	-0.516737
H	4.439368	-0.965126	-0.882223
H	5.343555	-1.883337	1.230266
H	4.470107	-0.396238	1.580863
H	3.725244	-1.964590	1.924509
H	3.761152	0.943427	-1.878475
H	1.097350	0.731093	1.480890
H	3.580348	3.409621	-1.599004

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	1.213520
N2	N3	1.334517
N2	C7	1.455230
N2	C10	1.344806
N3	C14	1.308547
N4	C16	1.386873
N4	C17	1.462494
N4	C18	1.400020
N5	C21	1.316127
N5	N6	1.313019
N6	C22	1.320003
C7	H23	1.093712
C7	C9	1.523279
C7	C8	1.538149
C8	C11	1.525897
C8	H24	1.094537
C8	C12	1.525837
C9	H26	1.089279
C9	H25	1.088479
C9	H27	1.089787
C10	C15	1.486826
C10	C13	1.387517
C11	H29	1.090196
C11	H28	1.089443
C11	H30	1.092806
C12	H31	1.089838
C12	H32	1.093436
C12	H33	1.090453
C13	C14	1.411328
C13	C16	1.466880
C14	H34	1.079036
C15	H37	1.085277
C15	H35	1.091343
C15	H36	1.090850
C17	H38	1.087778
C17	H39	1.091139
C17	C19	1.519473
C18	C21	1.401154
C18	C20	1.379615
C19	H41	1.090959
C19	H40	1.090458
C19	H42	1.088929
C20	H43	1.082013
C20	C22	1.389219
C21	H44	1.083268
C22	H45	1.083068

Total SCF energy

	Value	Units
Total Energy	-972.59036425	Eh
Nuclear Repulsion	1883.15290848	Eh
Electronic Energy	-2855.74327274	Eh
One Electron Energy	-5060.10391257	Eh
Two Electron Energy	2204.36063983	Eh
Potential Energy	-1940.92628241	Eh
Kinetic Energy	968.33591816	Eh
Virial Ratio	2.00439356
Dispersion correction	-0.024161122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.28420	19.19054	-0.09366
y	-4.00825	3.19184	-0.81641
z	6.62694	-6.88679	-0.25985
μ [Debye]			2.19069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.59036425	Eh
Final Single Point Energy	-972.61452537
Nuclear Repulsion	1883.15290848	Eh
Dispersion correction	-0.024161122	Eh

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