Dimpropyridaz_CONF8_water

Title:	Dimpropyridaz_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348869
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_CONF8_water
O	1.426110	-2.795001	0.289826
N	-2.118631	-0.634704	-0.546347
N	-1.576704	0.067260	-1.549444
N	2.416408	-0.835785	-0.264800
N	3.073908	2.699252	-0.951380
N	2.344281	3.316414	-0.047930
C	-3.541402	-0.473014	-0.258787
C	-3.821258	0.952933	0.242612
C	-4.368840	-0.865703	-1.473542
C	-1.209555	-1.332363	0.154845
C	-5.280535	1.094384	0.664027
C	-2.903564	1.337989	1.398288
C	0.016094	-1.057400	-0.439810
C	-0.289305	-0.172284	-1.491081
C	-1.549562	-2.162174	1.338613
C	1.313839	-1.633618	-0.082607
C	3.754336	-1.433293	-0.177180
C	2.341670	0.561689	-0.162121
C	4.349347	-1.358423	1.216521
C	1.592118	1.210139	0.797415
C	3.080387	1.382455	-1.018441
C	1.626121	2.597021	0.796774
H	-3.764624	-1.170432	0.551272
H	-3.637430	1.639912	-0.590084
H	-5.422258	-0.927932	-1.208626
H	-4.267427	-0.141963	-2.281819
H	-4.072678	-1.845184	-1.848466
H	-5.463734	2.090905	1.067654
H	-5.539414	0.371588	1.441309
H	-5.970993	0.952433	-0.167250
H	-3.142251	2.342163	1.751097
H	-1.848692	1.340679	1.118085
H	-3.024612	0.656915	2.243935
H	0.379752	0.268214	-2.215193
H	-2.105247	-1.588405	2.080049
H	-2.158853	-3.023807	1.060444
H	-0.648739	-2.534629	1.817365
H	3.682814	-2.465169	-0.513492
H	4.399945	-0.924503	-0.893532
H	4.467342	-0.325820	1.548869
H	3.731940	-1.885100	1.945279
H	5.338330	-1.817963	1.216251
H	1.001744	0.681438	1.533331
H	3.699080	0.962635	-1.801099
H	1.054251	3.156489	1.525160

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	1.224795
N2	N3	1.338896
N2	C7	1.460518
N2	C10	1.343435
N3	C14	1.310795
N4	C16	1.373095
N4	C17	1.467905
N4	C18	1.403233
N5	N6	1.315092
N5	C21	1.318519
N6	C22	1.321667
C7	H23	1.091978
C7	C9	1.521344
C7	C8	1.537220
C8	C11	1.525480
C8	H24	1.095041
C8	C12	1.525129
C9	H26	1.089677
C9	H25	1.087999
C9	H27	1.089800
C10	C15	1.485092
C10	C13	1.389761
C11	H28	1.090656
C11	H30	1.089910
C11	H29	1.092529
C12	H32	1.091456
C12	H33	1.092535
C12	H31	1.090785
C13	C14	1.407789
C13	C16	1.464160
C14	H34	1.079821
C15	H37	1.086006
C15	H35	1.089828
C15	H36	1.091341
C17	H38	1.087653
C17	H39	1.090339
C17	C19	1.517250
C18	C21	1.397370
C18	C20	1.379502
C19	H40	1.091168
C19	H42	1.090534
C19	H41	1.090719
C20	C22	1.387299
C20	H43	1.081498
C21	H44	1.082397
C22	H45	1.081936

Solvation input


CPCM Dielectric	-0.04504147Eh
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	-972.61452028	Eh
Nuclear Repulsion	1883.10557950	Eh
Electronic Energy	-2855.72009978	Eh
One Electron Energy	-5059.44179258	Eh
Two Electron Energy	2203.72169280	Eh
Potential Energy	-1940.89298308	Eh
Kinetic Energy	968.27846280	Eh
Virial Ratio	2.00447811
Dispersion correction	-0.024419969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.72347	20.32411	-1.39936
y	-3.90393	2.78907	-1.11487
z	9.85428	-8.23707	1.61721
μ [Debye]			6.13017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61452028	Eh
Final Single Point Energy	-972.63894025
CPCM Dielectric	-0.04504147	Eh
Nuclear Repulsion	1883.1055795	Eh
Dispersion correction	-0.024419969	Eh

Report data

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