Dimpropyridaz_CONF24_octanol

Title:	Dimpropyridaz_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348921
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_CONF24_octanol
O	1.499412	-2.750544	0.620035
N	-2.026443	-0.645126	-0.408374
N	-1.452825	-0.008222	-1.433950
N	2.496952	-0.784705	0.122565
N	1.445226	2.638345	0.886130
N	2.195699	3.360499	0.079724
C	-3.464336	-0.533028	-0.174121
C	-3.786854	0.696722	0.696934
C	-4.222609	-0.598550	-1.488727
C	-1.137610	-1.294687	0.364324
C	-3.543314	2.029099	-0.001010
C	-5.215170	0.616001	1.224489
C	0.106000	-1.042182	-0.197116
C	-0.166566	-0.231684	-1.316573
C	-1.518188	-2.067692	1.573712
C	1.391462	-1.597037	0.236401
C	3.826303	-1.405059	0.151750
C	2.410816	0.607399	0.061597
C	4.204991	-2.072103	-1.157419
C	3.218524	1.367425	-0.757045
C	1.540827	1.327593	0.895073
C	3.059758	2.747113	-0.705307
H	-3.732218	-1.418726	0.406513
H	-3.117292	0.642240	1.563063
H	-3.976613	-1.512224	-2.030627
H	-5.294539	-0.615994	-1.295814
H	-4.010973	0.247147	-2.139975
H	-2.526306	2.122124	-0.381833
H	-3.704248	2.851870	0.697687
H	-4.228540	2.178541	-0.837736
H	-5.401592	1.413966	1.944805
H	-5.406475	-0.332480	1.731181
H	-5.953628	0.722296	0.427649
H	0.525466	0.164669	-2.044868
H	-2.089966	-2.960429	1.313349
H	-0.633779	-2.392023	2.115369
H	-2.126469	-1.473220	2.256327
H	4.546086	-0.628327	0.404969
H	3.853178	-2.125071	0.969163
H	5.197633	-2.515299	-1.068958
H	3.510516	-2.869343	-1.422123
H	4.230820	-1.357736	-1.981029
H	3.940310	0.930265	-1.433649
H	0.907385	0.818946	1.610920
H	3.659823	3.388830	-1.338318

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	1.220412
N2	N3	1.336597
N2	C10	1.344997
N2	C7	1.461156
N3	C14	1.310792
N4	C17	1.467264
N4	C16	1.376572
N4	C18	1.396098
N5	C21	1.314264
N5	N6	1.317197
N6	C22	1.318755
C7	C9	1.519033
C7	H23	1.092409
C7	C8	1.541116
C8	C12	1.524768
C8	H24	1.096112
C8	C11	1.523701
C9	H25	1.090399
C9	H26	1.089290
C9	H27	1.088171
C10	C15	1.484923
C10	C13	1.387638
C11	H28	1.089947
C11	H30	1.091777
C11	H29	1.091343
C12	H31	1.091035
C12	H33	1.091592
C12	H32	1.092223
C13	C14	1.408681
C13	C16	1.465679
C14	H34	1.080008
C15	H36	1.086629
C15	H37	1.090581
C15	H35	1.091649
C17	H38	1.088816
C17	H39	1.089635
C17	C19	1.517325
C18	C21	1.403653
C18	C20	1.378480
C19	H42	1.090560
C19	H40	1.090682
C19	H41	1.089934
C20	H43	1.081608
C20	C22	1.389756
C21	H44	1.082778
C22	H45	1.082858

Solvation input


CPCM Dielectric	-0.03806349Eh
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	-972.61550826	Eh
Nuclear Repulsion	1876.01727032	Eh
Electronic Energy	-2848.63277858	Eh
One Electron Energy	-5045.86549427	Eh
Two Electron Energy	2197.23271569	Eh
Potential Energy	-1940.90199786	Eh
Kinetic Energy	968.28648960	Eh
Virial Ratio	2.00447080
Dispersion correction	-0.023753397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.41868	20.67939	0.26072
y	-4.27841	3.12261	-1.15580
z	0.09958	-0.23314	-0.13357
μ [Debye]			3.03069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61550826	Eh
Final Single Point Energy	-972.63926165
CPCM Dielectric	-0.03806349	Eh
Nuclear Repulsion	1876.01727032	Eh
Dispersion correction	-0.023753397	Eh

Report data

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