Dimpropyridaz_CONF8_octanol

Title:	Dimpropyridaz_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348899
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_octanol
O	1.435339	-2.787498	0.198731
N	-2.102112	-0.576784	-0.499125
N	-1.577593	0.152378	-1.488579
N	2.438606	-0.818897	-0.275018
N	3.036035	2.706211	-1.052921
N	2.372542	3.331603	-0.105999
C	-3.529157	-0.461023	-0.220182
C	-3.865986	0.964826	0.244162
C	-4.328163	-0.918546	-1.432580
C	-1.184329	-1.306451	0.157185
C	-5.337525	1.069985	0.630718
C	-2.984980	1.399386	1.410636
C	0.031748	-1.012997	-0.447309
C	-0.290150	-0.092430	-1.464087
C	-1.508477	-2.186085	1.309296
C	1.329797	-1.614136	-0.125373
C	3.768573	-1.425314	-0.166265
C	2.372987	0.580150	-0.181970
C	4.284008	-1.468491	1.260155
C	1.693097	1.236976	0.821042
C	3.044046	1.389456	-1.102869
C	1.721862	2.625314	0.800688
H	-3.730643	-1.145003	0.607177
H	-3.682816	1.640859	-0.597904
H	-5.382342	-1.021855	-1.180809
H	-4.244705	-0.211655	-2.258655
H	-3.981934	-1.892652	-1.779565
H	-5.559535	2.066819	1.014736
H	-5.595805	0.352367	1.413505
H	-6.005034	0.897197	-0.213527
H	-3.256920	2.404178	1.738164
H	-1.925530	1.426870	1.151043
H	-3.104029	0.734168	2.269604
H	0.366468	0.369431	-2.186746
H	-2.071546	-1.652875	2.075698
H	-2.103746	-3.046970	1.000121
H	-0.600442	-2.564251	1.770039
H	3.722664	-2.425147	-0.592976
H	4.451395	-0.852716	-0.793874
H	4.361408	-0.468624	1.689865
H	3.640565	-2.068528	1.903108
H	5.280704	-1.911016	1.277968
H	1.159281	0.709061	1.599657
H	3.603305	0.954488	-1.922744
H	1.202799	3.196396	1.560056

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	1.221868
N2	N3	1.336344
N2	C7	1.458653
N2	C10	1.343682
N3	C14	1.310740
N4	C16	1.372682
N4	C17	1.465736
N4	C18	1.403672
N5	N6	1.314534
N5	C21	1.317726
N6	C22	1.320723
C7	H23	1.092222
C7	C9	1.522382
C7	C8	1.536917
C8	C11	1.525094
C8	H24	1.095284
C8	C12	1.525017
C9	H26	1.090440
C9	H25	1.088740
C9	H27	1.090484
C10	C15	1.485324
C10	C13	1.389378
C11	H28	1.091071
C11	H30	1.090034
C11	H29	1.092904
C12	H32	1.091136
C12	H33	1.092938
C12	H31	1.091253
C13	C14	1.408865
C13	C16	1.466268
C14	H34	1.080138
C15	H37	1.086196
C15	H35	1.090290
C15	H36	1.091356
C17	H38	1.088051
C17	H39	1.089958
C17	C19	1.517304
C18	C21	1.397623
C18	C20	1.378297
C19	H40	1.091043
C19	H42	1.090664
C19	H41	1.089703
C20	C22	1.388785
C20	H43	1.081617
C21	H44	1.083588
C22	H45	1.082682

Solvation input


CPCM Dielectric	-0.03734962Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-972.61758483	Eh
Nuclear Repulsion	1879.96269480	Eh
Electronic Energy	-2852.58027963	Eh
One Electron Energy	-5053.28796383	Eh
Two Electron Energy	2200.70768420	Eh
Potential Energy	-1940.90645812	Eh
Kinetic Energy	968.28887329	Eh
Virial Ratio	2.00447048
Dispersion correction	-0.024237879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.97999	20.72124	-1.25875
y	-4.48710	3.37335	-1.11374
z	10.17124	-8.51843	1.65281
μ [Debye]			5.99167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61758483	Eh
Final Single Point Energy	-972.64182271
CPCM Dielectric	-0.03734962	Eh
Nuclear Repulsion	1879.9626948	Eh
Dispersion correction	-0.024237879	Eh

Report data

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