Dimpropyridaz_CONF11_octanol

Title:	Dimpropyridaz_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348929
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_CONF11_octanol
O	1.409881	-2.766056	0.327347
N	-2.122443	-0.578052	-0.457339
N	-1.584564	0.145132	-1.444879
N	2.422341	-0.830587	-0.268428
N	3.164972	2.694289	-0.918683
N	2.474354	3.317392	0.009408
C	-3.558272	-0.480368	-0.218087
C	-3.929096	0.949278	0.204640
C	-4.313339	-0.975174	-1.444125
C	-1.213581	-1.300476	0.218195
C	-5.416633	1.049196	0.526700
C	-3.102237	1.412999	1.399489
C	0.011150	-1.008475	-0.370844
C	-0.297879	-0.095716	-1.399285
C	-1.555149	-2.168542	1.373797
C	1.306794	-1.608490	-0.045813
C	3.740726	-1.471374	-0.279906
C	2.392326	0.563998	-0.146684
C	4.443716	-1.410645	1.063640
C	1.683584	1.220592	0.839302
C	3.134825	1.380127	-1.007938
C	1.755496	2.606235	0.859191
H	-3.771616	-1.150568	0.617529
H	-3.716033	1.610841	-0.641731
H	-3.947475	-1.954315	-1.754755
H	-5.374484	-1.080906	-1.225823
H	-4.206560	-0.287600	-2.283409
H	-5.661021	2.052247	0.879330
H	-5.702241	0.346668	1.313515
H	-6.046858	0.853314	-0.340759
H	-3.387609	2.425797	1.688240
H	-2.031788	1.432373	1.188925
H	-3.262886	0.769503	2.268083
H	0.368570	0.363614	-2.114431
H	-2.162728	-3.021992	1.067912
H	-0.655072	-2.557126	1.840683
H	-2.113620	-1.620754	2.133415
H	3.608986	-2.502351	-0.599315
H	4.349607	-0.990324	-1.045110
H	3.864315	-1.906391	1.842547
H	5.410585	-1.910201	0.993747
H	4.628383	-0.381595	1.375605
H	1.097093	0.696021	1.581092
H	3.724906	0.957802	-1.812034
H	1.216232	3.171007	1.609199

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	1.220588
N2	N3	1.336991
N2	C7	1.458900
N2	C10	1.343232
N3	C14	1.309826
N4	C16	1.378091
N4	C17	1.465905
N4	C18	1.400211
N5	N6	1.313988
N5	C21	1.317534
N6	C22	1.320845
C7	H23	1.092217
C7	C9	1.522540
C7	C8	1.536260
C8	C11	1.525278
C8	H24	1.095174
C8	C12	1.525253
C9	H27	1.090210
C9	H26	1.088514
C9	H25	1.090442
C10	C15	1.485134
C10	C13	1.390035
C11	H28	1.090956
C11	H30	1.089972
C11	H29	1.092792
C12	H32	1.091134
C12	H33	1.092864
C12	H31	1.091134
C13	C14	1.409368
C13	C16	1.464362
C14	H34	1.080080
C15	H36	1.085872
C15	H37	1.090404
C15	H35	1.091373
C17	H38	1.087332
C17	H39	1.089808
C17	C19	1.517563
C18	C21	1.399689
C18	C20	1.380434
C19	H42	1.091040
C19	H41	1.090540
C19	H40	1.090030
C20	C22	1.387650
C20	H43	1.081387
C21	H44	1.083109
C22	H45	1.082721

Solvation input


CPCM Dielectric	-0.03684639Eh
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	-972.61720716	Eh
Nuclear Repulsion	1875.54322130	Eh
Electronic Energy	-2848.16042846	Eh
One Electron Energy	-5044.40918324	Eh
Two Electron Energy	2196.24875478	Eh
Potential Energy	-1940.90560675	Eh
Kinetic Energy	968.28839959	Eh
Virial Ratio	2.00447058
Dispersion correction	-0.024014380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.29459	20.86836	-1.42623
y	-4.51582	3.25615	-1.25968
z	8.78345	-7.36745	1.41600
μ [Debye]			6.02892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61720716	Eh
Final Single Point Energy	-972.64122154
CPCM Dielectric	-0.03684639	Eh
Nuclear Repulsion	1875.5432213	Eh
Dispersion correction	-0.024014380	Eh

Report data

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