Dimpropyridaz_CONF14_octanol

Title:	Dimpropyridaz_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348927
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_CONF14_octanol
O	1.207968	-2.539312	0.828767
N	-2.072101	-0.051775	-0.130878
N	-1.611746	1.006474	0.544176
N	2.367833	-0.598921	0.737514
N	3.340614	2.869144	0.086688
N	2.934207	3.059897	-1.148859
C	-3.441110	-0.020254	-0.635544
C	-4.434867	0.099625	0.529736
C	-3.572349	1.077415	-1.680972
C	-1.169913	-1.042155	-0.229888
C	-5.871702	0.070294	0.019738
C	-4.219531	-1.006113	1.557425
C	-0.031433	-0.580995	0.421462
C	-0.380556	0.706260	0.876032
C	-1.431142	-2.319524	-0.941574
C	1.206660	-1.331118	0.649767
C	3.585593	-1.252289	1.225842
C	2.528799	0.619596	0.062533
C	4.411587	-1.874460	0.115551
C	2.125828	0.813706	-1.241631
C	3.151161	1.708283	0.680801
C	2.346263	2.068202	-1.793446
H	-3.606434	-0.985026	-1.120133
H	-4.265573	1.065179	1.017631
H	-2.795808	0.980080	-2.440784
H	-4.532298	1.011813	-2.190561
H	-3.491222	2.069178	-1.234707
H	-6.571107	0.100725	0.856609
H	-6.076287	-0.843463	-0.544128
H	-6.106337	0.919039	-0.622605
H	-4.944157	-0.918649	2.368648
H	-3.228410	-0.970945	2.011594
H	-4.348951	-1.995070	1.110227
H	0.212533	1.401899	1.451137
H	-0.506254	-2.867945	-1.096692
H	-2.103944	-2.963516	-0.372449
H	-1.883092	-2.149917	-1.918832
H	4.176534	-0.509244	1.761474
H	3.295692	-2.000805	1.960090
H	5.301572	-2.342134	0.538320
H	3.852795	-2.642100	-0.419688
H	4.745591	-1.126799	-0.605518
H	1.658116	0.033108	-1.826035
H	3.501681	1.644155	1.703938
H	2.045158	2.280015	-2.811658

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	1.221383
N2	C7	1.459406
N2	C10	1.343354
N2	N3	1.336980
N3	C14	1.309995
N4	C16	1.375549
N4	C17	1.465706
N4	C18	1.402246
N5	C21	1.317748
N5	N6	1.314583
N6	C22	1.320844
C7	C9	1.521519
C7	C8	1.536165
C7	H23	1.092220
C8	C11	1.524944
C8	H24	1.094987
C8	C12	1.524851
C9	H27	1.090563
C9	H25	1.090782
C9	H26	1.088801
C10	C15	1.485399
C10	C13	1.390346
C11	H28	1.091076
C11	H30	1.089966
C11	H29	1.093047
C12	H32	1.090792
C12	H31	1.091245
C12	H33	1.093056
C13	C16	1.465497
C13	C14	1.409094
C14	H34	1.080006
C15	H35	1.086391
C15	H36	1.091463
C15	H37	1.089981
C17	H39	1.087860
C17	H38	1.090059
C17	C19	1.517270
C18	C20	1.378734
C18	C21	1.398152
C19	H42	1.091099
C19	H40	1.090654
C19	H41	1.089954
C20	H43	1.081488
C20	C22	1.388111
C21	H44	1.083414
C22	H45	1.082721

Solvation input


CPCM Dielectric	-0.03701941Eh
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	-972.61762416	Eh
Nuclear Repulsion	1864.78725428	Eh
Electronic Energy	-2837.40487844	Eh
One Electron Energy	-5023.07093273	Eh
Two Electron Energy	2185.66605429	Eh
Potential Energy	-1940.90617648	Eh
Kinetic Energy	968.28855232	Eh
Virial Ratio	2.00447085
Dispersion correction	-0.023619177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.07323	22.85862	-1.21461
y	-10.81366	9.10529	-1.70837
z	-2.79545	1.73752	-1.05793
μ [Debye]			5.96808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61762416	Eh
Final Single Point Energy	-972.64124333
CPCM Dielectric	-0.03701941	Eh
Nuclear Repulsion	1864.78725428	Eh
Dispersion correction	-0.023619177	Eh

Report data

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