Dimpropyridaz_CONF40_gas

Title:	Dimpropyridaz_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348942
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_CONF40_gas
O	1.858926	-2.644424	-1.305044
N	-1.997597	-0.682321	-0.254853
N	-2.003262	-1.002181	-1.549768
N	2.326282	-0.964018	0.139719
N	1.333343	2.556006	-0.219953
N	1.692134	3.076971	0.930170
C	-3.228022	-0.176149	0.339281
C	-3.593556	1.181456	-0.281999
C	-4.320850	-1.230249	0.221617
C	-0.793313	-0.845442	0.323785
C	-4.860909	1.746690	0.352583
C	-2.447393	2.178860	-0.149312
C	0.045308	-1.303440	-0.682369
C	-0.783511	-1.395722	-1.817060
C	-0.544867	-0.606613	1.770564
C	1.459169	-1.698088	-0.665181
C	3.668340	-1.508245	0.356370
C	2.126452	0.386814	0.435236
C	4.678544	-1.025198	-0.669951
C	2.533936	0.950153	1.629302
C	1.544738	1.281425	-0.475270
C	2.287105	2.302996	1.818191
H	-3.010282	-0.010678	1.398243
H	-3.783905	1.010571	-1.346268
H	-3.974656	-2.188927	0.607477
H	-5.200531	-0.942759	0.794537
H	-4.615767	-1.372044	-0.817305
H	-4.751043	1.854181	1.434737
H	-5.737730	1.127955	0.164619
H	-5.075488	2.736878	-0.049677
H	-2.196539	2.362068	0.898808
H	-2.722930	3.139705	-0.584088
H	-1.540898	1.852802	-0.657260
H	-0.512103	-1.724116	-2.808138
H	0.397556	-1.057206	2.069782
H	-0.496135	0.458317	2.006088
H	-1.324164	-1.050675	2.390613
H	3.991562	-1.237910	1.362173
H	3.594261	-2.592780	0.334319
H	5.661123	-1.444991	-0.453469
H	4.393072	-1.339124	-1.672228
H	4.774188	0.061122	-0.659987
H	3.008686	0.372866	2.411122
H	1.233865	0.953374	-1.458828
H	2.575375	2.790078	2.741635

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	1.210282
N2	C10	1.346005
N2	N3	1.333847
N2	C7	1.457104
N3	C14	1.309241
N4	C17	1.464322
N4	C16	1.392339
N4	C18	1.397143
N5	C21	1.316978
N5	N6	1.312600
N6	C22	1.319700
C7	H23	1.093706
C7	C9	1.522907
C7	C8	1.537106
C8	H24	1.094579
C8	C12	1.525159
C8	C11	1.525899
C9	H27	1.089239
C9	H26	1.088451
C9	H25	1.089863
C10	C15	1.487257
C10	C13	1.387585
C11	H30	1.090105
C11	H28	1.093015
C11	H29	1.089485
C12	H32	1.090034
C12	H33	1.089063
C12	H31	1.093183
C13	C16	1.468007
C13	C14	1.408183
C14	H34	1.078768
C15	H37	1.090392
C15	H35	1.086612
C15	H36	1.091752
C17	H39	1.087286
C17	H38	1.090501
C17	C19	1.518941
C18	C20	1.381734
C18	C21	1.402762
C19	H42	1.090568
C19	H40	1.090207
C19	H41	1.088395
C20	C22	1.388088
C20	H43	1.081615
C21	H44	1.082426
C22	H45	1.083096

Total SCF energy

	Value	Units
Total Energy	-972.58772330	Eh
Nuclear Repulsion	1913.99907846	Eh
Electronic Energy	-2886.58680176	Eh
One Electron Energy	-5121.52855850	Eh
Two Electron Energy	2234.94175674	Eh
Potential Energy	-1940.93219011	Eh
Kinetic Energy	968.34446681	Eh
Virial Ratio	2.00438197
Dispersion correction	-0.026007914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.79411	14.90960	0.11549
y	3.06195	-3.40739	-0.34545
z	7.29299	-5.45411	1.83887
μ [Debye]			4.76486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.5877233	Eh
Final Single Point Energy	-972.61373122
Nuclear Repulsion	1913.99907846	Eh
Dispersion correction	-0.026007914	Eh

Report data

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