Dimpropyridaz_CONF78_water

Title:	Dimpropyridaz_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348870
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_CONF78_water
O	1.499944	-2.968972	0.453105
N	-1.838301	-0.014341	0.360483
N	-1.879999	-0.666589	1.526983
N	2.320139	-1.009776	-0.327208
N	1.960564	2.319872	1.167075
N	2.310725	3.118543	0.178842
C	-2.952759	0.828790	-0.072604
C	-3.993277	0.015258	-0.864980
C	-3.517928	1.609289	1.100752
C	-0.722150	-0.275154	-0.345372
C	-4.817357	-0.931513	-0.002432
C	-4.898566	0.948081	-1.661772
C	0.016513	-1.155964	0.433182
C	-0.773272	-1.370432	1.576010
C	-0.467270	0.291105	-1.694050
C	1.321030	-1.784573	0.199666
C	3.583533	-1.641222	-0.722896
C	2.324064	0.387604	-0.198315
C	4.601590	-1.667508	0.400901
C	2.728940	1.221717	-1.215720
C	1.971095	1.014252	1.003427
C	2.694319	2.588220	-0.966821
H	-2.512756	1.550401	-0.764031
H	-3.431724	-0.586353	-1.588189
H	-4.294417	2.287087	0.748382
H	-3.954927	0.967738	1.862934
H	-2.744379	2.217448	1.569534
H	-5.451042	-1.556475	-0.633504
H	-5.474572	-0.386934	0.678215
H	-4.195424	-1.597942	0.594881
H	-4.321057	1.622046	-2.297326
H	-5.528088	1.558913	-1.012586
H	-5.562610	0.374233	-2.309317
H	-0.547575	-1.984740	2.434573
H	-1.336854	0.182719	-2.342590
H	-0.221171	1.353511	-1.645229
H	0.359647	-0.224733	-2.174699
H	3.364196	-2.646560	-1.074639
H	3.977706	-1.095947	-1.579333
H	4.236100	-2.230169	1.259553
H	5.518929	-2.142868	0.053519
H	4.856516	-0.660751	0.734636
H	3.041340	0.852753	-2.183007
H	1.696197	0.432999	1.874360
H	2.983373	3.289539	-1.738166

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	1.224354
N2	N3	1.337119
N2	C10	1.346123
N2	C7	1.463028
N3	C14	1.312495
N4	C16	1.369717
N4	C17	1.466785
N4	C18	1.403317
N5	C21	1.315878
N5	N6	1.317988
N6	C22	1.319443
C7	C9	1.518341
C7	H23	1.091969
C7	C8	1.540251
C8	H24	1.095586
C8	C11	1.522981
C8	C12	1.524659
C9	H27	1.089950
C9	H25	1.089270
C9	H26	1.087877
C10	C15	1.484771
C10	C13	1.388379
C11	H28	1.091048
C11	H29	1.091686
C11	H30	1.089822
C12	H31	1.091638
C12	H32	1.091264
C12	H33	1.090674
C13	C16	1.466780
C13	C14	1.405636
C14	H34	1.079557
C15	H37	1.086694
C15	H36	1.091629
C15	H35	1.090196
C17	H39	1.089120
C17	H38	1.087445
C17	C19	1.516592
C18	C21	1.400521
C18	C20	1.376511
C19	H40	1.089703
C19	H42	1.090837
C19	H41	1.090024
C20	H43	1.081375
C20	C22	1.389417
C21	H44	1.082566
C22	H45	1.081838

Solvation input


CPCM Dielectric	-0.04913525Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-972.61209356	Eh
Nuclear Repulsion	1893.70030539	Eh
Electronic Energy	-2866.31239896	Eh
One Electron Energy	-5080.67753631	Eh
Two Electron Energy	2214.36513735	Eh
Potential Energy	-1940.90958104	Eh
Kinetic Energy	968.29748748	Eh
Virial Ratio	2.00445587
Dispersion correction	-0.024928124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.99170	19.39555	0.40386
y	0.91589	-0.23354	0.68235
z	-9.05934	5.76840	-3.29094
μ [Debye]			8.60428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61209356	Eh
Final Single Point Energy	-972.63702168
CPCM Dielectric	-0.04913525	Eh
Nuclear Repulsion	1893.70030539	Eh
Dispersion correction	-0.024928124	Eh

Report data

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