Dimpropyridaz_CONF52_gas

Title:	Dimpropyridaz_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348934
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_CONF52_gas
O	1.940802	-2.759319	-1.098333
N	-1.973963	-0.761113	-0.305614
N	-1.926757	-1.122571	-1.588708
N	2.316763	-0.976392	0.247224
N	2.103464	2.256655	1.959110
N	1.560654	3.037391	1.057014
C	-3.174723	-0.141301	0.242430
C	-3.059034	1.395934	0.188711
C	-4.418820	-0.711148	-0.418103
C	-0.793912	-0.918413	0.328014
C	-3.040719	1.953424	-1.229309
C	-4.152418	2.053592	1.024251
C	0.079366	-1.416543	-0.625071
C	-0.701320	-1.541104	-1.789328
C	-0.610025	-0.652218	1.779175
C	1.498619	-1.784207	-0.534374
C	3.683312	-1.438841	0.498045
C	2.049763	0.381004	0.461105
C	4.666984	-0.993559	-0.570633
C	1.511185	1.217992	-0.497973
C	2.340289	0.988559	1.687449
C	1.279087	2.536452	-0.133564
H	-3.201817	-0.422733	1.299435
H	-2.099930	1.650334	0.655393
H	-5.308419	-0.313877	0.068242
H	-4.468684	-0.475384	-1.478089
H	-4.444043	-1.795385	-0.320077
H	-3.997219	1.808826	-1.733289
H	-2.270956	1.491084	-1.845462
H	-2.848514	3.026505	-1.205641
H	-3.978547	3.126948	1.101550
H	-4.183061	1.654988	2.040253
H	-5.140675	1.918032	0.582335
H	-0.393204	-1.909540	-2.755217
H	-1.412370	-1.096964	2.369494
H	0.321897	-1.089135	2.127661
H	-0.584241	0.414847	2.008827
H	3.996562	-1.070831	1.475567
H	3.660191	-2.524141	0.564166
H	5.671065	-1.336240	-0.320223
H	4.403300	-1.410071	-1.541191
H	4.702480	0.093263	-0.656155
H	1.268796	0.873653	-1.493377
H	2.771424	0.420388	2.503391
H	0.848097	3.234307	-0.840717

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	1.210132
N2	C7	1.458199
N2	C10	1.348610
N2	N3	1.333870
N3	C14	1.310387
N4	C18	1.399842
N4	C16	1.390259
N4	C17	1.464318
N5	C21	1.318315
N5	N6	1.310713
N6	C22	1.322004
C7	C8	1.542518
C7	H23	1.094165
C7	C9	1.519476
C8	C11	1.523782
C8	H24	1.096536
C8	C12	1.525165
C9	H26	1.087033
C9	H27	1.088951
C9	H25	1.088918
C10	C15	1.486789
C10	C13	1.385323
C11	H30	1.090415
C11	H29	1.089008
C11	H28	1.090778
C12	H33	1.091017
C12	H31	1.090091
C12	H32	1.091826
C13	C16	1.468905
C13	C14	1.407295
C14	H34	1.078713
C15	H37	1.091802
C15	H35	1.090886
C15	H36	1.086654
C17	H38	1.090461
C17	H39	1.087558
C17	C19	1.519197
C18	C21	1.399088
C18	C20	1.382189
C19	H41	1.088574
C19	H40	1.090098
C19	H42	1.090759
C20	C22	1.387444
C20	H43	1.080810
C21	H44	1.083724
C22	H45	1.082968

Total SCF energy

	Value	Units
Total Energy	-972.58606635	Eh
Nuclear Repulsion	1917.97923894	Eh
Electronic Energy	-2890.56530529	Eh
One Electron Energy	-5129.16187383	Eh
Two Electron Energy	2238.59656854	Eh
Potential Energy	-1940.93760475	Eh
Kinetic Energy	968.35153840	Eh
Virial Ratio	2.00437292
Dispersion correction	-0.026038869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.27788	15.78191	-0.49597
y	5.32084	-5.35697	-0.03613
z	1.77950	-1.39305	0.38645
μ [Debye]			1.60080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58606635	Eh
Final Single Point Energy	-972.61210522
Nuclear Repulsion	1917.97923894	Eh
Dispersion correction	-0.026038869	Eh

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