Dimpropyridaz_CONF34_water

Title:	Dimpropyridaz_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348886
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_CONF34_water
O	1.187843	-2.465455	0.975221
N	-2.033337	0.001527	-0.194792
N	-1.574274	1.093443	0.428514
N	2.387011	-0.559326	0.788184
N	3.411784	2.882868	0.091059
N	3.048065	3.048916	-1.163229
C	-3.400901	-0.048945	-0.708302
C	-4.372210	-0.599195	0.353209
C	-3.802609	1.287902	-1.305761
C	-1.138824	-1.003481	-0.210516
C	-4.623669	0.354824	1.514467
C	-5.687424	-1.013082	-0.297374
C	-0.008088	-0.514278	0.431659
C	-0.351021	0.801624	0.798709
C	-1.403525	-2.314620	-0.854938
C	1.214803	-1.266177	0.724637
C	3.602605	-1.228379	1.263680
C	2.572862	0.643765	0.088202
C	4.380660	-1.904391	0.149454
C	2.210678	0.811380	-1.230093
C	3.187735	1.737265	0.702691
C	2.466759	2.049766	-1.802659
H	-3.376189	-0.776028	-1.522404
H	-3.908747	-1.507014	0.755035
H	-4.773988	1.191721	-1.788139
H	-3.873852	2.080592	-0.564518
H	-3.091427	1.600965	-2.069646
H	-3.707164	0.632567	2.034032
H	-5.282037	-0.114608	2.246384
H	-5.112341	1.272947	1.184409
H	-6.321233	-1.531150	0.423484
H	-5.525434	-1.689167	-1.139067
H	-6.249955	-0.152506	-0.663684
H	0.239020	1.526812	1.338514
H	-1.782630	-2.190379	-1.869590
H	-0.495038	-2.906122	-0.914256
H	-2.142690	-2.891813	-0.297171
H	4.225738	-0.481639	1.755989
H	3.318467	-1.944371	2.031643
H	4.702712	-1.185666	-0.605728
H	5.275421	-2.372166	0.560463
H	3.791543	-2.678545	-0.342400
H	1.749687	0.022671	-1.808852
H	3.504999	1.688263	1.736843
H	2.200260	2.241627	-2.833578

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	1.225474
N2	N3	1.338480
N2	C7	1.461667
N2	C10	1.345527
N3	C14	1.310935
N4	C16	1.370310
N4	C17	1.466764
N4	C18	1.404259
N5	C21	1.317838
N5	N6	1.316473
N6	C22	1.321018
C7	C9	1.518383
C7	H23	1.091798
C7	C8	1.540462
C8	C12	1.524581
C8	H24	1.095626
C8	C11	1.523780
C9	H27	1.089637
C9	H26	1.087600
C9	H25	1.088814
C10	C15	1.484733
C10	C13	1.389342
C11	H29	1.090650
C11	H28	1.089528
C11	H30	1.091187
C12	H31	1.090754
C12	H33	1.091428
C12	H32	1.091686
C13	C16	1.465145
C13	C14	1.408519
C14	H34	1.079553
C15	H36	1.085699
C15	H35	1.090264
C15	H37	1.091156
C17	H39	1.087725
C17	H38	1.090084
C17	C19	1.517848
C18	C20	1.377379
C18	C21	1.396928
C19	H40	1.091138
C19	H41	1.090110
C19	H42	1.090089
C20	H43	1.081451
C20	C22	1.388168
C21	H44	1.082833
C22	H45	1.081955

Solvation input


CPCM Dielectric	-0.04473549Eh
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	-972.61302115	Eh
Nuclear Repulsion	1859.82685394	Eh
Electronic Energy	-2832.43987509	Eh
One Electron Energy	-5013.14069880	Eh
Two Electron Energy	2180.70082371	Eh
Potential Energy	-1940.90269969	Eh
Kinetic Energy	968.28967854	Eh
Virial Ratio	2.00446493
Dispersion correction	-0.023470568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.20433	24.01994	-1.18439
y	-10.56878	8.73169	-1.83709
z	-2.76138	1.57609	-1.18529
μ [Debye]			6.32014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61302115	Eh
Final Single Point Energy	-972.63649172
CPCM Dielectric	-0.04473549	Eh
Nuclear Repulsion	1859.82685394	Eh
Dispersion correction	-0.023470568	Eh

Report data

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