Dimpropyridaz_CONF21_water

Title:	Dimpropyridaz_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348890
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_CONF21_water
O	1.496111	-2.762375	0.631870
N	-2.011563	-0.649562	-0.437876
N	-1.419184	-0.008678	-1.451908
N	2.500398	-0.788204	0.185220
N	1.408081	2.636538	0.876781
N	2.179232	3.355361	0.084036
C	-3.449343	-0.529297	-0.206861
C	-3.763311	0.681686	0.692820
C	-4.209928	-0.556507	-1.520707
C	-1.136495	-1.296722	0.352317
C	-3.575410	2.025789	0.000838
C	-5.168350	0.561280	1.271496
C	0.116615	-1.043581	-0.186212
C	-0.134695	-0.231081	-1.308374
C	-1.542487	-2.061532	1.557663
C	1.394281	-1.600140	0.262749
C	3.828455	-1.413725	0.181268
C	2.413566	0.602909	0.106411
C	4.179200	-2.064211	-1.143781
C	3.243806	1.358417	-0.692782
C	1.513959	1.326706	0.904040
C	3.073565	2.736691	-0.662593
H	-3.725421	-1.426330	0.351501
H	-3.061490	0.631624	1.532659
H	-3.982878	-1.463009	-2.081591
H	-5.280679	-0.558498	-1.322135
H	-3.988415	0.299238	-2.154742
H	-2.571677	2.148102	-0.405526
H	-3.740287	2.837890	0.710158
H	-4.285597	2.161710	-0.816720
H	-5.351413	1.356659	1.994973
H	-5.308907	-0.390707	1.786955
H	-5.937353	0.639950	0.501085
H	0.571392	0.164997	-2.022664
H	-0.672551	-2.455559	2.074797
H	-2.092981	-1.434674	2.260023
H	-2.184081	-2.904540	1.296394
H	4.554641	-0.643243	0.432859
H	3.869027	-2.143059	0.989078
H	4.185734	-1.338939	-1.957579
H	5.173589	-2.506078	-1.081021
H	3.479479	-2.858395	-1.402606
H	3.991867	0.921379	-1.339594
H	0.863633	0.821914	1.606515
H	3.690100	3.372905	-1.283903

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	1.223687
N2	N3	1.337874
N2	C7	1.461179
N2	C10	1.344978
N3	C14	1.311479
N4	C17	1.468001
N4	C16	1.374316
N4	C18	1.396047
N5	N6	1.319024
N5	C21	1.314387
N6	C22	1.319105
C7	H23	1.092088
C7	C9	1.518361
C7	C8	1.540935
C8	C12	1.524302
C8	H24	1.095622
C8	C11	1.523404
C9	H25	1.089903
C9	H26	1.089010
C9	H27	1.087827
C10	C15	1.484124
C10	C13	1.387220
C11	H28	1.089758
C11	H30	1.091440
C11	H29	1.090792
C12	H31	1.090669
C12	H33	1.091370
C12	H32	1.091665
C13	C14	1.408034
C13	C16	1.464157
C14	H34	1.079651
C15	H35	1.086036
C15	H36	1.090552
C15	H37	1.091131
C17	H38	1.088249
C17	H39	1.089096
C17	C19	1.517204
C18	C21	1.403348
C18	C20	1.377970
C19	H40	1.090105
C19	H41	1.089952
C19	H42	1.089646
C20	H43	1.081186
C20	C22	1.389076
C21	H44	1.082225
C22	H45	1.082086

Solvation input


CPCM Dielectric	-0.04621732Eh
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	-972.61294972	Eh
Nuclear Repulsion	1877.88813553	Eh
Electronic Energy	-2850.50108525	Eh
One Electron Energy	-5049.58732263	Eh
Two Electron Energy	2199.08623738	Eh
Potential Energy	-1940.90866130	Eh
Kinetic Energy	968.29571158	Eh
Virial Ratio	2.00445859
Dispersion correction	-0.023834734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.45819	20.78483	0.32664
y	-4.24474	3.09923	-1.14551
z	0.07819	-0.17797	-0.09977
μ [Debye]			3.03832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61294972	Eh
Final Single Point Energy	-972.63678446
CPCM Dielectric	-0.04621732	Eh
Nuclear Repulsion	1877.88813553	Eh
Dispersion correction	-0.023834734	Eh

Report data

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