Dimpropyridaz_CONF56_octanol

Title:	Dimpropyridaz_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348905
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_CONF56_octanol
O	1.803334	-2.671147	-1.274310
N	-2.016335	-0.671619	-0.158701
N	-2.034838	-0.921845	-1.471564
N	2.296715	-0.956953	0.120272
N	1.309298	2.551612	-0.281360
N	1.581995	3.065863	0.899246
C	-3.224546	-0.192582	0.505534
C	-3.540948	1.276613	0.167460
C	-4.381811	-1.146430	0.259548
C	-0.807704	-0.884742	0.395854
C	-2.356074	2.186433	0.469785
C	-4.052446	1.515336	-1.248330
C	0.014917	-1.295253	-0.644940
C	-0.821786	-1.314667	-1.775344
C	-0.538266	-0.761192	1.851595
C	1.424850	-1.698754	-0.642148
C	3.651552	-1.469307	0.345562
C	2.062003	0.390295	0.424170
C	4.647965	-0.978559	-0.687203
C	2.381315	0.940351	1.646826
C	1.541809	1.279918	-0.526553
C	2.113177	2.291957	1.826175
H	-2.996415	-0.217833	1.571933
H	-4.349051	1.541496	0.858341
H	-4.624733	-1.245979	-0.796764
H	-4.152396	-2.139407	0.647732
H	-5.271305	-0.785554	0.776764
H	-1.983435	2.049441	1.486947
H	-2.642904	3.234454	0.368620
H	-1.525877	2.014901	-0.218218
H	-4.360208	2.556548	-1.359481
H	-4.919477	0.899016	-1.488109
H	-3.286483	1.319475	-1.998126
H	-0.562492	-1.578662	-2.790052
H	-0.513545	0.279359	2.178105
H	-1.299066	-1.274896	2.440816
H	0.416988	-1.216563	2.100471
H	3.966156	-1.171019	1.345014
H	3.603498	-2.555456	0.352100
H	4.735902	0.108801	-0.676265
H	5.634541	-1.390411	-0.471741
H	4.368199	-1.289628	-1.693469
H	2.802240	0.359777	2.456458
H	1.313058	0.950481	-1.532642
H	2.327999	2.770174	2.773510

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	1.220011
N2	C7	1.459609
N2	N3	1.336624
N2	C10	1.346752
N3	C14	1.310758
N4	C17	1.465894
N4	C16	1.375391
N4	C18	1.400900
N5	C21	1.315822
N5	N6	1.316301
N6	C22	1.319198
C7	C8	1.540434
C7	C9	1.519736
C7	H23	1.090820
C8	C11	1.524172
C8	H24	1.095678
C8	C12	1.524165
C9	H27	1.090387
C9	H26	1.090560
C9	H25	1.088447
C10	C15	1.485612
C10	C13	1.388696
C11	H28	1.091900
C11	H29	1.091262
C11	H30	1.091787
C12	H33	1.089612
C12	H31	1.091419
C12	H32	1.090453
C13	C16	1.466537
C13	C14	1.406507
C14	H34	1.080074
C15	H37	1.087112
C15	H35	1.090856
C15	H36	1.090821
C17	H39	1.087231
C17	H38	1.089429
C17	C19	1.516666
C18	C20	1.378191
C18	C21	1.402107
C19	H40	1.090965
C19	H41	1.090586
C19	H42	1.089773
C20	H43	1.081549
C20	C22	1.389569
C21	H44	1.083084
C22	H45	1.082720

Solvation input


CPCM Dielectric	-0.04004750Eh
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	-972.61409460	Eh
Nuclear Repulsion	1928.71754405	Eh
Electronic Energy	-2901.33163865	Eh
One Electron Energy	-5150.98241006	Eh
Two Electron Energy	2249.65077142	Eh
Potential Energy	-1940.91304963	Eh
Kinetic Energy	968.29895503	Eh
Virial Ratio	2.00445641
Dispersion correction	-0.026748146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.08635	13.48277	0.39642
y	2.62796	-2.98796	-0.36000
z	5.77748	-2.63706	3.14041
μ [Debye]			8.09751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.6140946	Eh
Final Single Point Energy	-972.64084275
CPCM Dielectric	-0.0400475	Eh
Nuclear Repulsion	1928.71754405	Eh
Dispersion correction	-0.026748146	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License