Dimpropyridaz_CONF51_gas

Title:	Dimpropyridaz_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348935
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_CONF51_gas
O	1.848779	-2.656112	-1.141999
N	-2.049297	-0.695367	-0.257414
N	-1.997959	-1.008901	-1.554124
N	2.257548	-0.963039	0.305355
N	2.155885	2.188858	2.169084
N	1.665048	3.036490	1.297894
C	-3.293727	-0.188573	0.304485
C	-3.582012	1.263829	-0.124572
C	-4.435217	-1.152744	0.019824
C	-0.866602	-0.861814	0.369036
C	-2.395668	2.174340	0.170793
C	-4.033285	1.421870	-1.572524
C	0.013511	-1.307511	-0.604587
C	-0.766250	-1.395907	-1.772775
C	-0.672215	-0.659264	1.829560
C	1.426008	-1.703583	-0.525976
C	3.613703	-1.471213	0.528577
C	2.033029	0.390639	0.582986
C	4.604156	-1.002759	-0.524131
C	1.538610	1.293533	-0.338422
C	2.335118	0.925135	1.840436
C	1.369031	2.604454	0.084653
H	-3.136059	-0.162310	1.384987
H	-4.412534	1.580104	0.517530
H	-4.240271	-2.125507	0.470529
H	-5.362570	-0.765498	0.442255
H	-4.579015	-1.302615	-1.047681
H	-1.541147	1.934002	-0.463986
H	-2.069320	2.107562	1.210255
H	-2.655634	3.216305	-0.017295
H	-3.259319	1.113764	-2.273324
H	-4.272433	2.467226	-1.771953
H	-4.927850	0.840295	-1.792701
H	-0.453342	-1.721204	-2.752633
H	-0.630043	0.397026	2.100317
H	-1.472496	-1.120403	2.409209
H	0.258003	-1.120616	2.149943
H	3.939385	-1.153755	1.519541
H	3.563914	-2.557528	0.547138
H	4.324663	-1.366317	-1.511238
H	4.668039	0.085495	-0.558588
H	5.599817	-1.383280	-0.295975
H	1.288672	1.006803	-1.350281
H	2.729685	0.299061	2.632252
H	0.980276	3.355032	-0.592197

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	1.456426
N2	N3	1.335064
N2	C10	1.348670
N3	C14	1.309461
N4	C18	1.399976
N4	C17	1.465341
N4	C16	1.389595
N5	C21	1.318002
N5	N6	1.310867
N6	C22	1.321452
C7	H23	1.092261
C7	C9	1.521071
C7	C8	1.541645
C8	C11	1.524363
C8	H24	1.096399
C8	C12	1.524857
C9	H27	1.087523
C9	H26	1.090133
C9	H25	1.089682
C10	C15	1.487260
C10	C13	1.386069
C11	H29	1.091533
C11	H30	1.090252
C11	H28	1.091290
C12	H31	1.088611
C12	H32	1.090749
C12	H33	1.089474
C13	C16	1.469082
C13	C14	1.407304
C14	H34	1.078819
C15	H35	1.091255
C15	H36	1.090455
C15	H37	1.086645
C17	C19	1.519421
C17	H38	1.090348
C17	H39	1.087614
C18	C21	1.399330
C18	C20	1.381543
C19	H42	1.090042
C19	H40	1.088426
C19	H41	1.090672
C20	C22	1.387899
C20	H43	1.080991
C21	H44	1.083801
C22	H45	1.082878

Total SCF energy

	Value	Units
Total Energy	-972.58631063	Eh
Nuclear Repulsion	1924.39312976	Eh
Electronic Energy	-2896.97944039	Eh
One Electron Energy	-5142.08117773	Eh
Two Electron Energy	2245.10173734	Eh
Potential Energy	-1940.94195995	Eh
Kinetic Energy	968.35564932	Eh
Virial Ratio	2.00436891
Dispersion correction	-0.026741284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.00221	14.44128	-0.56093
y	3.30578	-3.42409	-0.11830
z	-0.06812	0.43776	0.36964
μ [Debye]			1.73378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58631063	Eh
Final Single Point Energy	-972.61305191
Nuclear Repulsion	1924.39312976	Eh
Dispersion correction	-0.026741284	Eh

Report data

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