Dimpropyridaz_CONF26_octanol

Title:	Dimpropyridaz_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348920
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_CONF26_octanol
O	1.489476	-2.742833	0.638819
N	-2.025217	-0.644169	-0.417376
N	-1.441420	0.006557	-1.428583
N	2.501546	-0.782788	0.151682
N	1.470519	2.649413	0.901202
N	2.239615	3.365445	0.106779
C	-3.466581	-0.543569	-0.198223
C	-3.805584	0.668560	0.691508
C	-4.210085	-0.588685	-1.521839
C	-1.143165	-1.293598	0.362904
C	-3.607522	2.012857	0.002413
C	-5.222493	0.544374	1.241320
C	0.107221	-1.025889	-0.176827
C	-0.155159	-0.205625	-1.291929
C	-1.538953	-2.077662	1.560169
C	1.388681	-1.587201	0.260183
C	3.823548	-1.420003	0.158029
C	2.429723	0.609145	0.091007
C	4.174221	-2.080571	-1.162274
C	3.256657	1.362945	-0.714668
C	1.554521	1.337994	0.912145
C	3.110606	2.743941	-0.663892
H	-3.735627	-1.441378	0.362907
H	-3.121370	0.623421	1.546476
H	-3.993045	0.267783	-2.156918
H	-3.958007	-1.492924	-2.076447
H	-5.283930	-0.609354	-1.340097
H	-3.781649	2.825233	0.709887
H	-4.306383	2.151510	-0.824639
H	-2.597939	2.136050	-0.389887
H	-5.977298	0.623909	0.456628
H	-5.422870	1.337938	1.962764
H	-5.374127	-0.408361	1.753192
H	0.544084	0.201776	-2.007135
H	-2.115847	-1.473873	2.261841
H	-2.149039	-2.941221	1.288546
H	-0.662207	-2.447919	2.084222
H	4.556609	-0.654771	0.408091
H	3.852437	-2.147201	0.968905
H	5.166450	-2.528426	-1.096090
H	3.471362	-2.873244	-1.418220
H	4.186952	-1.361350	-1.981884
H	3.985789	0.921398	-1.380342
H	0.904819	0.835943	1.617916
H	3.725580	3.379342	-1.288998

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	1.220250
N2	N3	1.336713
N2	C10	1.344846
N2	C7	1.461396
N3	C14	1.310787
N4	C17	1.467574
N4	C16	1.377433
N4	C18	1.395105
N5	C21	1.314152
N5	N6	1.317315
N6	C22	1.318646
C7	C9	1.518813
C7	H23	1.092389
C7	C8	1.541363
C8	C12	1.524909
C8	H24	1.095973
C8	C11	1.523553
C9	H26	1.090313
C9	H27	1.089312
C9	H25	1.088103
C10	C15	1.484873
C10	C13	1.387964
C11	H30	1.090107
C11	H29	1.091626
C11	H28	1.091235
C12	H32	1.091044
C12	H31	1.091695
C12	H33	1.092113
C13	C14	1.408946
C13	C16	1.465670
C14	H34	1.080017
C15	H37	1.086465
C15	H36	1.091658
C15	H35	1.090739
C17	H38	1.088802
C17	H39	1.089574
C17	C19	1.517406
C18	C21	1.404089
C18	C20	1.378821
C19	H42	1.090505
C19	H40	1.090630
C19	H41	1.089885
C20	H43	1.081536
C20	C22	1.389626
C21	H44	1.082719
C22	H45	1.082906

Solvation input


CPCM Dielectric	-0.03794666Eh
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	-972.61553226	Eh
Nuclear Repulsion	1874.39023786	Eh
Electronic Energy	-2847.00577013	Eh
One Electron Energy	-5042.59757279	Eh
Two Electron Energy	2195.59180266	Eh
Potential Energy	-1940.89998860	Eh
Kinetic Energy	968.28445634	Eh
Virial Ratio	2.00447294
Dispersion correction	-0.023686790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.70634	20.94278	0.23643
y	-4.54928	3.34163	-1.20765
z	-0.11716	-0.02884	-0.14599
μ [Debye]			3.14981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61553226	Eh
Final Single Point Energy	-972.63921905
CPCM Dielectric	-0.03794666	Eh
Nuclear Repulsion	1874.39023786	Eh
Dispersion correction	-0.023686790	Eh

Report data

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