Dimpropyridaz_CONF37_gas

Title:	Dimpropyridaz_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348943
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_CONF37_gas
O	1.904657	-2.672280	-1.158179
N	-2.000206	-0.690615	-0.362296
N	-1.931605	-1.031220	-1.650098
N	2.290439	-0.977933	0.294325
N	2.190018	2.193472	2.125131
N	1.702768	3.033334	1.244345
C	-3.256079	-0.161192	0.149286
C	-3.592106	1.167664	-0.547360
C	-4.344426	-1.218888	0.026011
C	-0.832177	-0.846542	0.289291
C	-4.853692	1.786891	0.045948
C	-2.429142	2.150741	-0.456996
C	0.062370	-1.320543	-0.658895
C	-0.698616	-1.431297	-1.838439
C	-0.671893	-0.592479	1.745725
C	1.472037	-1.717699	-0.552254
C	3.633637	-1.500199	0.557572
C	2.072276	0.379305	0.556395
C	4.662479	-1.031873	-0.456240
C	1.585119	1.274980	-0.376459
C	2.369981	0.926547	1.809572
C	1.413400	2.589600	0.033554
H	-3.088037	0.051781	1.208703
H	-3.775180	0.946477	-1.603448
H	-4.021846	-2.156590	0.478174
H	-5.253613	-0.904303	0.535131
H	-4.582263	-1.413458	-1.019062
H	-5.736882	1.167738	-0.107191
H	-5.057048	2.753014	-0.416486
H	-4.746156	1.958342	1.119928
H	-2.694200	3.099257	-0.925408
H	-1.536221	1.781301	-0.960817
H	-2.164498	2.366367	0.581449
H	-0.369372	-1.779227	-2.805104
H	0.246676	-1.045728	2.108066
H	-0.630560	0.473552	1.977320
H	-1.490141	-1.027029	2.320404
H	3.929055	-1.198232	1.562429
H	3.572856	-2.585789	0.562308
H	4.743141	0.055282	-0.473084
H	5.644964	-1.430556	-0.203260
H	4.408376	-1.377628	-1.456079
H	1.342453	0.979783	-1.387560
H	2.760504	0.308872	2.609880
H	1.028341	3.333293	-0.653125

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	1.210591
N2	C7	1.455755
N2	N3	1.333849
N2	C10	1.346540
N3	C14	1.309884
N4	C18	1.399418
N4	C17	1.465006
N4	C16	1.390587
N5	C21	1.317977
N5	N6	1.310940
N6	C22	1.321608
C7	H23	1.093600
C7	C9	1.522635
C7	C8	1.537559
C8	H24	1.094423
C8	C12	1.525481
C8	C11	1.525469
C9	H27	1.089312
C9	H26	1.088480
C9	H25	1.089860
C10	C15	1.487091
C10	C13	1.387065
C11	H29	1.090226
C11	H30	1.092883
C11	H28	1.089416
C12	H31	1.090572
C12	H32	1.089784
C12	H33	1.093114
C13	C16	1.468423
C13	C14	1.408080
C14	H34	1.078841
C15	H36	1.091681
C15	H37	1.090238
C15	H35	1.086506
C17	C19	1.518440
C17	H38	1.090043
C17	H39	1.087301
C18	C21	1.399484
C18	C20	1.381945
C19	H41	1.090057
C19	H42	1.088022
C19	H40	1.090273
C20	C22	1.387741
C20	H43	1.080904
C21	H44	1.083754
C22	H45	1.082995

Total SCF energy

	Value	Units
Total Energy	-972.58831587	Eh
Nuclear Repulsion	1912.93515226	Eh
Electronic Energy	-2885.52346813	Eh
One Electron Energy	-5119.08861459	Eh
Two Electron Energy	2233.56514646	Eh
Potential Energy	-1940.94030724	Eh
Kinetic Energy	968.35199137	Eh
Virial Ratio	2.00437478
Dispersion correction	-0.026137552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.59863	15.97755	-0.62109
y	3.88231	-3.98293	-0.10061
z	2.02402	-1.69165	0.33237
μ [Debye]			1.80869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58831587	Eh
Final Single Point Energy	-972.61445343
Nuclear Repulsion	1912.93515226	Eh
Dispersion correction	-0.026137552	Eh

Report data

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