Dimpropyridaz_CONF48_gas

Title:	Dimpropyridaz_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348937
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_CONF48_gas
O	1.944435	-2.716259	-1.293110
N	-1.949596	-0.806653	-0.243731
N	-2.011166	-1.209889	-1.513449
N	2.389335	-0.815565	-0.151294
N	2.269316	2.415159	1.563888
N	1.512691	3.143827	0.781194
C	-3.113756	-0.203808	0.394995
C	-3.030030	1.334196	0.315158
C	-4.395521	-0.803293	-0.158646
C	-0.708912	-0.900342	0.276731
C	-3.081250	1.871677	-1.109937
C	-4.098317	1.984444	1.188105
C	0.086872	-1.399100	-0.740694
C	-0.795560	-1.592801	-1.819026
C	-0.389851	-0.571460	1.691211
C	1.522171	-1.711595	-0.768102
C	3.759612	-1.274268	0.090430
C	2.071634	0.517825	0.103077
C	3.876017	-2.203748	1.286402
C	1.311872	1.306621	-0.743159
C	2.541779	1.163265	1.253714
C	1.057561	2.608552	-0.339699
H	-3.051324	-0.474040	1.453667
H	-2.057037	1.613308	0.736258
H	-4.388018	-1.887492	-0.057308
H	-5.249741	-0.424539	0.400438
H	-4.539076	-0.572403	-1.211180
H	-4.051438	1.694226	-1.576201
H	-2.322620	1.422038	-1.749484
H	-2.917247	2.949999	-1.107245
H	-3.934009	3.060108	1.252574
H	-4.085793	1.591538	2.206667
H	-5.100794	1.834837	0.784639
H	-0.568034	-1.983472	-2.798491
H	-1.127174	-0.993051	2.375469
H	0.575560	-0.988007	1.967344
H	-0.350793	0.504654	1.871559
H	4.114798	-1.776675	-0.808714
H	4.386327	-0.393364	0.225134
H	3.278167	-3.102691	1.145932
H	4.912485	-2.514326	1.418238
H	3.554653	-1.719565	2.209512
H	0.921723	0.940498	-1.681745
H	3.159648	0.639504	1.974143
H	0.458051	3.265849	-0.957511

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	1.209665
N2	C7	1.458308
N2	N3	1.333632
N2	C10	1.348686
N3	C14	1.310609
N4	C17	1.465093
N4	C16	1.391149
N4	C18	1.394119
N5	N6	1.309980
N5	C21	1.318212
N6	C22	1.322900
C7	C8	1.542349
C7	C9	1.519481
C7	H23	1.094399
C8	H24	1.096332
C8	C11	1.523944
C8	C12	1.525154
C9	H26	1.088908
C9	H25	1.088950
C9	H27	1.087081
C10	C15	1.486848
C10	C13	1.384625
C11	H28	1.090943
C11	H30	1.090726
C11	H29	1.089365
C12	H32	1.091788
C12	H33	1.090930
C12	H31	1.090049
C13	C16	1.469179
C13	C14	1.406772
C14	H34	1.078769
C15	H36	1.087097
C15	H37	1.091821
C15	H35	1.090685
C17	H39	1.089453
C17	C19	1.519155
C17	H38	1.089509
C18	C20	1.384035
C18	C21	1.400569
C19	H42	1.090798
C19	H41	1.090002
C19	H40	1.088694
C20	C22	1.386535
C20	H43	1.080373
C21	H44	1.084023
C22	H45	1.083117

Total SCF energy

	Value	Units
Total Energy	-972.58555208	Eh
Nuclear Repulsion	1922.99189247	Eh
Electronic Energy	-2895.57744456	Eh
One Electron Energy	-5139.07863140	Eh
Two Electron Energy	2243.50118685	Eh
Potential Energy	-1940.93526205	Eh
Kinetic Energy	968.34970997	Eh
Virial Ratio	2.00437429
Dispersion correction	-0.026526914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.41082	16.89238	-0.51844
y	2.57014	-2.70042	-0.13028
z	7.22626	-6.75967	0.46658
μ [Debye]			1.80352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58555208	Eh
Final Single Point Energy	-972.612079
Nuclear Repulsion	1922.99189247	Eh
Dispersion correction	-0.026526914	Eh

Report data

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