Dimpropyridaz_CONF28_octanol

Title:	Dimpropyridaz_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348919
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_CONF28_octanol
O	1.235269	-2.495207	0.877400
N	-2.026885	-0.006470	-0.092570
N	-1.519237	1.088129	0.483359
N	2.444410	-0.600050	0.653219
N	2.319850	1.883077	-2.037651
N	2.950930	2.910657	-1.511034
C	-3.422682	-0.037427	-0.522647
C	-4.346899	-0.491473	0.624293
C	-3.806974	1.281435	-1.171092
C	-1.143131	-1.017939	-0.157291
C	-4.482237	0.525892	1.750248
C	-5.718161	-0.877085	0.080053
C	0.031943	-0.531668	0.404118
C	-0.277968	0.791508	0.779567
C	-1.461060	-2.334107	-0.767131
C	1.260125	-1.297782	0.636883
C	3.655608	-1.268073	1.137262
C	2.619468	0.607592	-0.035100
C	4.447442	-1.932122	0.025383
C	3.301512	1.675437	0.505140
C	2.160775	0.773868	-1.348445
C	3.433804	2.809493	-0.287181
H	-3.471737	-0.809817	-1.292724
H	-3.895688	-1.398745	1.041902
H	-3.790196	2.115527	-0.473305
H	-3.131824	1.517309	-1.993719
H	-4.810993	1.208404	-1.585644
H	-3.520906	0.797117	2.185441
H	-5.097773	0.115214	2.551783
H	-4.966518	1.443758	1.412186
H	-6.326547	-1.326836	0.866066
H	-5.642715	-1.604188	-0.731167
H	-6.267317	-0.012442	-0.297156
H	0.349307	1.518508	1.273262
H	-0.568393	-2.946328	-0.849312
H	-2.188452	-2.887447	-0.170369
H	-1.876889	-2.219925	-1.769012
H	4.271214	-0.527108	1.646711
H	3.363319	-1.995423	1.890861
H	3.861968	-2.699168	-0.481331
H	4.780554	-1.206863	-0.718561
H	5.336517	-2.408051	0.440670
H	3.709290	1.659326	1.506826
H	1.650713	-0.030821	-1.863896
H	3.948417	3.684105	0.090356

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	1.221594
N2	N3	1.336992
N2	C10	1.344723
N2	C7	1.460881
N3	C14	1.310142
N4	C16	1.374637
N4	C17	1.465453
N4	C18	1.401009
N5	C21	1.315543
N5	N6	1.315868
N6	C22	1.319552
C7	H23	1.091793
C7	C8	1.541365
C7	C9	1.519065
C8	H24	1.095961
C8	C12	1.524878
C8	C11	1.523523
C9	H25	1.087611
C9	H27	1.088688
C9	H26	1.090036
C10	C15	1.485019
C10	C13	1.390122
C11	H28	1.089547
C11	H30	1.091463
C11	H29	1.090871
C12	H33	1.091543
C12	H31	1.090975
C12	H32	1.091993
C13	C16	1.466131
C13	C14	1.409894
C14	H34	1.079693
C15	H35	1.085552
C15	H36	1.091517
C15	H37	1.090741
C17	H39	1.087374
C17	H38	1.089742
C17	C19	1.517971
C18	C21	1.401043
C18	C20	1.377438
C19	H41	1.091062
C19	H42	1.090608
C19	H40	1.089908
C20	H43	1.081627
C20	C22	1.389733
C21	H44	1.083225
C22	H45	1.082731

Solvation input


CPCM Dielectric	-0.03725817Eh
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	-972.61587329	Eh
Nuclear Repulsion	1859.81489389	Eh
Electronic Energy	-2832.43076718	Eh
One Electron Energy	-5013.53712288	Eh
Two Electron Energy	2181.10635570	Eh
Potential Energy	-1940.90848460	Eh
Kinetic Energy	968.29261130	Eh
Virial Ratio	2.00446483
Dispersion correction	-0.023352010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.36312	23.19950	-0.16363
y	-8.24429	7.33907	-0.90521
z	2.40414	-1.43279	0.97135
μ [Debye]			3.40041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61587329	Eh
Final Single Point Energy	-972.6392253
CPCM Dielectric	-0.03725817	Eh
Nuclear Repulsion	1859.81489389	Eh
Dispersion correction	-0.023352010	Eh

Report data

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