Dimpropyridaz_CONF1_water

Title:	Dimpropyridaz_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348898
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_CONF1_water
O	1.453561	-2.819547	0.264549
N	-2.082466	-0.623915	-0.549518
N	-1.544175	0.051453	-1.571795
N	2.442484	-0.857243	-0.276959
N	1.493717	2.483789	0.894380
N	2.148376	3.276268	0.069012
C	-3.496041	-0.431680	-0.240518
C	-3.744484	1.010799	0.229943
C	-4.351894	-0.841349	-1.429889
C	-1.174647	-1.322166	0.152948
C	-5.186353	1.177465	0.698846
C	-2.783310	1.418040	1.341911
C	0.046411	-1.075837	-0.461756
C	-0.259284	-0.205501	-1.525608
C	-1.509345	-2.123009	1.357655
C	1.342323	-1.656934	-0.103958
C	3.782341	-1.444517	-0.175733
C	2.357593	0.541415	-0.206289
C	4.353355	-1.373573	1.226873
C	3.066830	1.369858	-1.045731
C	1.591018	1.176890	0.779367
C	2.915233	2.738587	-0.860402
H	-3.714260	-1.103884	0.591929
H	-3.583571	1.672747	-0.627485
H	-5.403101	-0.866733	-1.149191
H	-4.242716	-0.146634	-2.262551
H	-4.086690	-1.839735	-1.777168
H	-5.907898	1.012884	-0.100974
H	-5.348443	2.188190	1.075357
H	-5.419999	0.482944	1.509098
H	-1.739588	1.410123	1.023667
H	-2.875791	0.756867	2.206732
H	-3.005128	2.431179	1.680036
H	0.406707	0.209915	-2.266911
H	-2.026647	-1.520401	2.104393
H	-2.154219	-2.967043	1.109752
H	-0.608590	-2.517918	1.817938
H	3.726641	-2.473541	-0.521965
H	4.431672	-0.921269	-0.876585
H	5.350570	-1.813504	1.238893
H	4.443554	-0.342389	1.570586
H	3.736090	-1.919321	1.939846
H	3.705305	0.995119	-1.833974
H	1.043575	0.600886	1.514814
H	3.435637	3.435433	-1.504094

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	1.224680
N2	N3	1.338256
N2	C7	1.459668
N2	C10	1.343558
N3	C14	1.311146
N4	C16	1.371054
N4	C17	1.466409
N4	C18	1.403013
N5	C21	1.315553
N5	N6	1.318269
N6	C22	1.319462
C7	H23	1.091992
C7	C9	1.521485
C7	C8	1.537466
C8	H24	1.095103
C8	C11	1.525331
C8	C12	1.525180
C9	H26	1.089897
C9	H25	1.088334
C9	H27	1.089821
C10	C15	1.484820
C10	C13	1.389072
C11	H29	1.090687
C11	H28	1.089691
C11	H30	1.092455
C12	H32	1.092528
C12	H33	1.090863
C12	H31	1.091191
C13	C14	1.408089
C13	C16	1.464610
C14	H34	1.079650
C15	H37	1.085897
C15	H35	1.090117
C15	H36	1.090739
C17	H38	1.087138
C17	H39	1.089318
C17	C19	1.516045
C18	C21	1.401065
C18	C20	1.376226
C19	H41	1.090695
C19	H40	1.090010
C19	H42	1.089581
C20	H43	1.081391
C20	C22	1.389513
C21	H44	1.082754
C22	H45	1.082014

Solvation input


CPCM Dielectric	-0.04582822Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-972.61518340	Eh
Nuclear Repulsion	1889.84461461	Eh
Electronic Energy	-2862.45979801	Eh
One Electron Energy	-5073.58692480	Eh
Two Electron Energy	2211.12712679	Eh
Potential Energy	-1940.91029132	Eh
Kinetic Energy	968.29510792	Eh
Virial Ratio	2.00446153
Dispersion correction	-0.024555244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.65091	18.90703	0.25612
y	-3.03764	2.18228	-0.85536
z	6.95554	-7.23147	-0.27593
μ [Debye]			2.37542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.6151834	Eh
Final Single Point Energy	-972.63973865
CPCM Dielectric	-0.04582822	Eh
Nuclear Repulsion	1889.84461461	Eh
Dispersion correction	-0.024555244	Eh

Report data

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