Dimpropyridaz_CONF4_octanol

Title:	Dimpropyridaz_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348913
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_CONF4_octanol
O	1.454717	-2.777203	0.566507
N	-2.031904	-0.579429	-0.427266
N	-1.436154	0.072320	-1.430205
N	2.475408	-0.803720	0.151813
N	1.433460	2.583005	1.068595
N	2.184747	3.339599	0.294258
C	-3.475241	-0.444679	-0.260467
C	-3.847593	1.020880	0.009941
C	-4.186842	-1.049980	-1.461907
C	-1.168679	-1.269162	0.336418
C	-5.341159	1.148444	0.290237
C	-3.043267	1.602241	1.167235
C	0.087439	-1.024428	-0.203672
C	-0.155576	-0.176390	-1.301789
C	-1.574056	-2.054553	1.529916
C	1.361025	-1.609385	0.224896
C	3.797737	-1.439483	0.139054
C	2.398654	0.589865	0.155676
C	4.151657	-2.050704	-1.203129
C	3.209577	1.384284	-0.626032
C	1.529889	1.273162	1.020937
C	3.051516	2.760471	-0.513512
H	-3.730746	-1.029144	0.626563
H	-3.619725	1.596923	-0.893112
H	-5.257286	-1.127125	-1.277368
H	-4.040944	-0.448788	-2.360225
H	-3.819349	-2.057258	-1.660971
H	-5.592903	2.178968	0.545643
H	-5.645333	0.519536	1.130866
H	-5.953085	0.874960	-0.569626
H	-3.345756	2.633404	1.357707
H	-1.970323	1.620310	0.969115
H	-3.206299	1.039743	2.090208
H	0.553728	0.228989	-2.008286
H	-0.704536	-2.492569	2.012344
H	-2.081399	-1.428120	2.265390
H	-2.249960	-2.869217	1.266071
H	4.529678	-0.682970	0.417870
H	3.825297	-2.195143	0.923665
H	4.166551	-1.301022	-1.995074
H	5.143675	-2.501063	-1.151577
H	3.449553	-2.833254	-1.490899
H	3.932529	0.977727	-1.320270
H	0.897911	0.734715	1.716059
H	3.653171	3.428366	-1.117315

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	1.220359
N2	N3	1.336257
N2	C7	1.459178
N2	C10	1.343169
N3	C14	1.310812
N4	C17	1.467280
N4	C16	1.377057
N4	C18	1.395702
N5	C21	1.314252
N5	N6	1.317750
N6	C22	1.318776
C7	H23	1.092568
C7	C9	1.521914
C7	C8	1.536109
C8	C11	1.524985
C8	H24	1.095105
C8	C12	1.524549
C9	H26	1.090731
C9	H25	1.088970
C9	H27	1.090544
C10	C15	1.485129
C10	C13	1.389037
C11	H28	1.091140
C11	H30	1.090235
C11	H29	1.093025
C12	H32	1.091232
C12	H33	1.093098
C12	H31	1.091364
C13	C14	1.408576
C13	C16	1.465560
C14	H34	1.080084
C15	H35	1.086582
C15	H36	1.091209
C15	H37	1.090934
C17	H38	1.088939
C17	H39	1.089677
C17	C19	1.516676
C18	C21	1.403682
C18	C20	1.378320
C19	H40	1.090606
C19	H41	1.090679
C19	H42	1.090021
C20	H43	1.081626
C20	C22	1.389797
C21	H44	1.082828
C22	H45	1.082890

Solvation input


CPCM Dielectric	-0.03801480Eh
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	-972.61717729	Eh
Nuclear Repulsion	1882.46086725	Eh
Electronic Energy	-2855.07804454	Eh
One Electron Energy	-5058.76210297	Eh
Two Electron Energy	2203.68405843	Eh
Potential Energy	-1940.90051060	Eh
Kinetic Energy	968.28333331	Eh
Virial Ratio	2.00447580
Dispersion correction	-0.024217791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.75032	19.98550	0.23518
y	-4.75180	3.65323	-1.09857
z	-0.15243	-0.13048	-0.28291
μ [Debye]			2.94476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61717729	Eh
Final Single Point Energy	-972.64139508
CPCM Dielectric	-0.0380148	Eh
Nuclear Repulsion	1882.46086725	Eh
Dispersion correction	-0.024217791	Eh

Report data

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