Dimpropyridaz_CONF38_octanol

Title:	Dimpropyridaz_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348914
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_CONF38_octanol
O	1.830902	-2.654990	-1.424336
N	-1.932582	-0.644032	-0.234647
N	-2.022531	-0.952761	-1.530100
N	2.427102	-0.812564	-0.261167
N	1.239265	2.644822	-0.511670
N	1.682924	3.185583	0.603865
C	-3.136418	-0.210062	0.466617
C	-3.624344	1.131040	-0.101918
C	-4.176784	-1.320393	0.426314
C	-0.688309	-0.792690	0.255128
C	-4.899518	1.585291	0.599997
C	-2.548782	2.204993	0.014761
C	0.082212	-1.229417	-0.813974
C	-0.818438	-1.326097	-1.889307
C	-0.332697	-0.561653	1.678688
C	1.494541	-1.621798	-0.870876
C	3.761501	-1.370522	-0.011046
C	2.186905	0.522505	0.066234
C	3.802375	-2.310399	1.179514
C	2.685007	1.103892	1.214045
C	1.479465	1.381882	-0.788816
C	2.397055	2.445446	1.428283
H	-2.841423	-0.047358	1.505596
H	-3.852967	0.978849	-1.162195
H	-4.993550	-1.107973	1.114012
H	-4.597596	-1.445013	-0.571781
H	-3.735985	-2.270559	0.730514
H	-5.192275	2.576317	0.249678
H	-4.758588	1.650421	1.681922
H	-5.741277	0.918710	0.412296
H	-2.286517	2.390568	1.059558
H	-2.903133	3.148389	-0.403367
H	-1.632799	1.946914	-0.518479
H	-0.610484	-1.628394	-2.905188
H	-1.041785	-1.045105	2.351609
H	0.647828	-0.977418	1.898647
H	-0.312824	0.501374	1.925974
H	4.094346	-1.883013	-0.913191
H	4.446419	-0.537084	0.136329
H	4.814628	-2.696226	1.306217
H	3.521427	-1.804662	2.103987
H	3.139533	-3.165002	1.044603
H	3.260012	0.551720	1.944358
H	1.104459	1.036599	-1.743568
H	2.750709	2.942857	2.323060

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	1.219402
N2	C10	1.345435
N2	N3	1.334767
N2	C7	1.459220
N3	C14	1.310820
N4	C17	1.467821
N4	C16	1.377053
N4	C18	1.395455
N5	C21	1.315113
N5	N6	1.316691
N6	C22	1.318124
C7	H23	1.092233
C7	C9	1.522111
C7	C8	1.536183
C8	H24	1.095271
C8	C12	1.524409
C8	C11	1.524827
C9	H27	1.090714
C9	H25	1.088649
C9	H26	1.090324
C10	C15	1.485382
C10	C13	1.388313
C11	H28	1.091129
C11	H29	1.093007
C11	H30	1.090009
C12	H32	1.091051
C12	H33	1.090860
C12	H31	1.093079
C13	C16	1.466927
C13	C14	1.406008
C14	H34	1.080112
C15	H36	1.087507
C15	H37	1.091591
C15	H35	1.090575
C17	H39	1.088784
C17	C19	1.517390
C17	H38	1.089632
C18	C20	1.379705
C18	C21	1.403606
C19	H41	1.090574
C19	H40	1.090675
C19	H42	1.089911
C20	C22	1.388734
C20	H43	1.081148
C21	H44	1.082313
C22	H45	1.083104

Solvation input


CPCM Dielectric	-0.03996485Eh
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	-972.61616535	Eh
Nuclear Repulsion	1914.99361132	Eh
Electronic Energy	-2887.60977667	Eh
One Electron Energy	-5123.31627107	Eh
Two Electron Energy	2235.70649440	Eh
Potential Energy	-1940.91047971	Eh
Kinetic Energy	968.29431436	Eh
Virial Ratio	2.00446337
Dispersion correction	-0.026136313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.93339	16.63522	0.70183
y	-0.06349	-0.30623	-0.36972
z	12.83757	-9.93486	2.90271
μ [Debye]			7.64865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61616535	Eh
Final Single Point Energy	-972.64230166
CPCM Dielectric	-0.03996485	Eh
Nuclear Repulsion	1914.99361132	Eh
Dispersion correction	-0.026136313	Eh

Report data

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