Dimpropyridaz_CONF45_octanol

Title:	Dimpropyridaz_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348909
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_CONF45_octanol
O	1.623224	-2.829374	1.027550
N	-1.851342	-0.151113	0.289099
N	-1.979780	-0.656114	1.518135
N	2.430784	-0.889027	0.198541
N	1.564224	2.588149	0.968050
N	2.079825	3.247627	-0.049228
C	-2.933357	0.656852	-0.264399
C	-4.244114	-0.140786	-0.295013
C	-3.013909	1.971805	0.500082
C	-0.648899	-0.402099	-0.258431
C	-5.376110	0.705348	-0.867869
C	-4.086915	-1.425618	-1.101271
C	0.050282	-1.129217	0.694853
C	-0.847936	-1.270014	1.767428
C	-0.271602	0.017271	-1.632051
C	1.407262	-1.685893	0.664124
C	3.695923	-1.539114	-0.162373
C	2.333896	0.497948	0.084157
C	3.640848	-2.250810	-1.501988
C	2.917328	1.198307	-0.951428
C	1.687331	1.282095	1.053798
C	2.751797	2.577703	-0.964244
H	-2.648944	0.874489	-1.296309
H	-4.503078	-0.404746	0.735314
H	-3.395206	1.825356	1.511466
H	-2.028276	2.434536	0.570341
H	-3.667126	2.677316	-0.010640
H	-5.619752	1.560356	-0.237284
H	-6.284706	0.108717	-0.961979
H	-5.128749	1.083231	-1.863222
H	-5.022299	-1.987277	-1.112608
H	-3.322147	-2.087142	-0.692370
H	-3.822972	-1.210416	-2.139980
H	-0.683645	-1.770858	2.710114
H	0.639046	-0.486330	-1.947868
H	-1.046831	-0.243859	-2.353267
H	-0.105709	1.094049	-1.699336
H	4.471497	-0.775004	-0.165546
H	3.960275	-2.238298	0.629889
H	2.885025	-3.035990	-1.511634
H	3.424871	-1.562206	-2.319425
H	4.604154	-2.718982	-1.707565
H	3.465090	0.715777	-1.748950
H	1.263585	0.834864	1.943319
H	3.172922	3.168583	-1.768016

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	1.219125
N2	C10	1.344861
N2	N3	1.334935
N2	C7	1.459426
N3	C14	1.311522
N4	C17	1.467463
N4	C16	1.378173
N4	C18	1.395052
N5	N6	1.317426
N5	C21	1.314643
N6	C22	1.318180
C7	C8	1.534682
C7	H23	1.092289
C7	C9	1.523162
C8	C11	1.524966
C8	C12	1.524978
C8	H24	1.094674
C9	H26	1.091114
C9	H27	1.088703
C9	H25	1.090749
C10	C15	1.484943
C10	C13	1.387914
C11	H28	1.089971
C11	H30	1.093028
C11	H29	1.091042
C12	H33	1.093112
C12	H31	1.091115
C12	H32	1.090726
C13	C16	1.467047
C13	C14	1.406071
C14	H34	1.080043
C15	H35	1.087490
C15	H37	1.091558
C15	H36	1.090560
C17	H39	1.089229
C17	C19	1.517930
C17	H38	1.088756
C18	C21	1.404684
C18	C20	1.379613
C19	H42	1.090599
C19	H41	1.090424
C19	H40	1.089894
C20	H43	1.081166
C20	C22	1.389352
C21	H44	1.082046
C22	H45	1.082836

Solvation input


CPCM Dielectric	-0.03964503Eh
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	-972.61572745	Eh
Nuclear Repulsion	1902.55167182	Eh
Electronic Energy	-2875.16739927	Eh
One Electron Energy	-5098.30649729	Eh
Two Electron Energy	2223.13909802	Eh
Potential Energy	-1940.90678957	Eh
Kinetic Energy	968.29106212	Eh
Virial Ratio	2.00446629
Dispersion correction	-0.025465003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.34124	19.07328	0.73204
y	-1.98079	2.03985	0.05906
z	-14.66478	11.79811	-2.86668
μ [Debye]			7.52183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61572745	Eh
Final Single Point Energy	-972.64119245
CPCM Dielectric	-0.03964503	Eh
Nuclear Repulsion	1902.55167182	Eh
Dispersion correction	-0.025465003	Eh

Report data

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