Dimpropyridaz_CONF3_octanol

Title:	Dimpropyridaz_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348918
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_CONF3_octanol
O	1.447185	-2.767919	0.579611
N	-2.034502	-0.578412	-0.429394
N	-1.435904	0.083932	-1.423685
N	2.476304	-0.800127	0.161231
N	1.454752	2.599490	1.054271
N	2.214704	3.346372	0.278659
C	-3.479361	-0.451774	-0.268557
C	-3.858337	1.007309	0.025734
C	-4.183494	-1.040403	-1.482554
C	-1.172578	-1.269067	0.334785
C	-5.355841	1.127272	0.286591
C	-3.072159	1.564932	1.206764
C	0.085911	-1.014020	-0.195546
C	-0.154905	-0.159253	-1.289196
C	-1.584154	-2.065829	1.518765
C	1.357836	-1.600394	0.235210
C	3.794714	-1.444185	0.148698
C	2.408893	0.593821	0.157055
C	4.143947	-2.059485	-1.192677
C	3.228723	1.378013	-0.625868
C	1.541590	1.288702	1.014500
C	3.080362	2.755847	-0.522224
H	-3.737131	-1.051957	0.607163
H	-3.617863	1.602168	-0.861693
H	-5.253637	-1.129903	-1.300830
H	-4.041819	-0.422344	-2.370202
H	-3.807410	-2.040887	-1.698939
H	-5.954451	0.876222	-0.589351
H	-5.611949	2.150771	0.564997
H	-5.672683	0.476620	1.105765
H	-3.253294	0.986620	2.116417
H	-3.373628	2.593810	1.410680
H	-1.995955	1.581739	1.027739
H	0.556272	0.253620	-1.989494
H	-2.258716	-2.877552	1.243237
H	-0.717797	-2.508631	2.002680
H	-2.096147	-1.445854	2.256831
H	4.531542	-0.691870	0.426254
H	3.818040	-2.198785	0.934358
H	4.160658	-1.311795	-1.986413
H	5.134217	-2.513712	-1.141748
H	3.438378	-2.839890	-1.477720
H	3.951557	0.962757	-1.315021
H	0.903039	0.759118	1.710470
H	3.689790	3.415656	-1.127111

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	1.220537
N2	N3	1.336276
N2	C7	1.459289
N2	C10	1.343089
N3	C14	1.310795
N4	C17	1.467369
N4	C16	1.377269
N4	C18	1.395583
N5	C21	1.314263
N5	N6	1.317928
N6	C22	1.318900
C7	H23	1.092497
C7	C9	1.521866
C7	C8	1.535954
C8	C11	1.524781
C8	H24	1.095085
C8	C12	1.524418
C9	H26	1.090866
C9	H25	1.089146
C9	H27	1.090518
C10	C15	1.485272
C10	C13	1.389278
C11	H29	1.091170
C11	H28	1.090245
C11	H30	1.093061
C12	H33	1.091122
C12	H31	1.093034
C12	H32	1.091355
C13	C14	1.408790
C13	C16	1.465325
C14	H34	1.080118
C15	H36	1.086656
C15	H37	1.091443
C15	H35	1.090800
C17	H38	1.089004
C17	H39	1.089599
C17	C19	1.516524
C18	C21	1.403669
C18	C20	1.378422
C19	H40	1.090567
C19	H41	1.090665
C19	H42	1.090004
C20	H43	1.081600
C20	C22	1.389669
C21	H44	1.082858
C22	H45	1.082884

Solvation input


CPCM Dielectric	-0.03796731Eh
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	-972.61726243	Eh
Nuclear Repulsion	1881.27821271	Eh
Electronic Energy	-2853.89547514	Eh
One Electron Energy	-5056.38950516	Eh
Two Electron Energy	2202.49403001	Eh
Potential Energy	-1940.89872142	Eh
Kinetic Energy	968.28145899	Eh
Virial Ratio	2.00447783
Dispersion correction	-0.024162062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.90374	20.12239	0.21865
y	-4.96904	3.83628	-1.13276
z	-0.13052	-0.15317	-0.28369
μ [Debye]			3.01976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61726243	Eh
Final Single Point Energy	-972.64142449
CPCM Dielectric	-0.03796731	Eh
Nuclear Repulsion	1881.27821271	Eh
Dispersion correction	-0.024162062	Eh

Report data

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