Dimpropyridaz_CONF16_octanol

Title:	Dimpropyridaz_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348925
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_CONF16_octanol
O	1.445536	-2.809305	0.567593
N	-2.081661	-0.666537	-0.442806
N	-1.478377	0.017429	-1.420508
N	2.418088	-0.800296	0.213523
N	1.259205	2.550333	1.121885
N	2.017046	3.332685	0.380899
C	-3.524790	-0.549861	-0.265094
C	-3.938218	0.829761	0.283162
C	-4.250184	-0.950135	-1.539923
C	-1.216014	-1.361371	0.317972
C	-3.157745	1.191276	1.541972
C	-3.876439	1.970373	-0.725998
C	0.043385	-1.077743	-0.191647
C	-0.196518	-0.209633	-1.274898
C	-1.622795	-2.202334	1.472700
C	1.323866	-1.637991	0.249080
C	3.754209	-1.405122	0.196691
C	2.308668	0.589999	0.229454
C	4.129497	-1.976573	-1.158180
C	3.128928	1.413059	-0.512938
C	1.391397	1.244148	1.068088
C	2.929848	2.783458	-0.396331
H	-3.780509	-1.279919	0.504445
H	-4.988062	0.700871	0.569136
H	-5.327592	-0.879624	-1.388183
H	-3.986920	-0.317340	-2.385602
H	-4.020664	-1.982424	-1.806617
H	-2.108623	1.403971	1.322873
H	-3.191666	0.395985	2.289095
H	-3.574846	2.087078	2.004768
H	-4.291515	2.876634	-0.281426
H	-4.455674	1.763391	-1.626465
H	-2.853847	2.192629	-1.029414
H	0.517216	0.222220	-1.960906
H	-2.105172	-1.610209	2.251023
H	-2.321300	-2.984768	1.172437
H	-0.757403	-2.687456	1.914959
H	4.467244	-0.640191	0.499829
H	3.792585	-2.179347	0.962292
H	4.127350	-1.209145	-1.933061
H	5.132116	-2.403024	-1.113094
H	3.447714	-2.769523	-1.465719
H	3.889412	1.032798	-1.181429
H	0.749776	0.682643	1.735431
H	3.536091	3.472105	-0.971599

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	1.219931
N2	N3	1.337035
N2	C7	1.458704
N2	C10	1.345705
N3	C14	1.309932
N4	C17	1.466737
N4	C16	1.378521
N4	C18	1.394685
N5	C21	1.313959
N5	N6	1.317368
N6	C22	1.318690
C7	H23	1.091131
C7	C9	1.520396
C7	C8	1.541059
C8	H24	1.095704
C8	C12	1.524210
C8	C11	1.524609
C9	H27	1.090608
C9	H25	1.090323
C9	H26	1.088536
C10	C15	1.485290
C10	C13	1.387891
C11	H28	1.092658
C11	H30	1.091153
C11	H29	1.091710
C12	H33	1.089566
C12	H31	1.091440
C12	H32	1.090502
C13	C14	1.408759
C13	C16	1.465520
C14	H34	1.080056
C15	H37	1.086204
C15	H35	1.090452
C15	H36	1.090995
C17	H38	1.088775
C17	H39	1.089515
C17	C19	1.517588
C18	C21	1.404494
C18	C20	1.378913
C19	H40	1.090592
C19	H41	1.090476
C19	H42	1.090036
C20	H43	1.081580
C20	C22	1.389685
C21	H44	1.082734
C22	H45	1.082912

Solvation input


CPCM Dielectric	-0.03759016Eh
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	-972.61469303	Eh
Nuclear Repulsion	1897.14839654	Eh
Electronic Energy	-2869.76308957	Eh
One Electron Energy	-5088.23484109	Eh
Two Electron Energy	2218.47175153	Eh
Potential Energy	-1940.90750111	Eh
Kinetic Energy	968.29280808	Eh
Virial Ratio	2.00446341
Dispersion correction	-0.024750133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.05717	17.30554	0.24837
y	-3.64675	2.50512	-1.14163
z	-1.54799	1.32572	-0.22226
μ [Debye]			3.02294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61469303	Eh
Final Single Point Energy	-972.63944316
CPCM Dielectric	-0.03759016	Eh
Nuclear Repulsion	1897.14839654	Eh
Dispersion correction	-0.024750133	Eh

Report data

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