Dimpropyridaz_CONF51_water

Title:	Dimpropyridaz_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348875
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_CONF51_water
O	1.845502	-2.712565	-1.087421
N	-2.051329	-0.740625	-0.254629
N	-1.982705	-1.050723	-1.554390
N	2.260859	-0.969303	0.291676
N	2.050014	2.157366	2.183268
N	1.564955	3.005046	1.300359
C	-3.285069	-0.192075	0.300679
C	-3.520373	1.271364	-0.122872
C	-4.462196	-1.110124	0.019519
C	-0.875717	-0.900989	0.383393
C	-2.293057	2.135307	0.140981
C	-4.003649	1.458871	-1.555912
C	0.016756	-1.346984	-0.582205
C	-0.745197	-1.434079	-1.760092
C	-0.697304	-0.697473	1.843676
C	1.429422	-1.726845	-0.491792
C	3.637715	-1.429194	0.510441
C	1.994002	0.377881	0.582765
C	4.600535	-0.932061	-0.550594
C	1.509969	1.272534	-0.346531
C	2.254789	0.898056	1.854763
C	1.302227	2.578053	0.078832
H	-3.130990	-0.175667	1.379991
H	-4.320977	1.615046	0.540846
H	-4.300430	-2.093865	0.460471
H	-5.363404	-0.690862	0.466899
H	-4.647223	-1.242167	-1.044755
H	-1.470049	1.876727	-0.528336
H	-1.935429	2.040568	1.167791
H	-2.525580	3.187806	-0.027353
H	-3.243754	1.175442	-2.283672
H	-4.244934	2.509129	-1.727607
H	-4.904871	0.884246	-1.770937
H	-0.418478	-1.741804	-2.742000
H	-0.654872	0.360157	2.107445
H	-1.513887	-1.146068	2.409594
H	0.221890	-1.167833	2.182725
H	3.955805	-1.088637	1.494747
H	3.629661	-2.515658	0.552064
H	4.323033	-1.282774	-1.543954
H	4.644332	0.157496	-0.571280
H	5.604007	-1.298611	-0.333959
H	1.298705	0.992439	-1.369241
H	2.637647	0.268723	2.648028
H	0.918508	3.320759	-0.607950

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	1.224557
N2	C7	1.459928
N2	N3	1.338002
N2	C10	1.347165
N3	C14	1.311755
N4	C17	1.468023
N4	C16	1.370759
N4	C18	1.403870
N5	C21	1.317463
N5	N6	1.316576
N6	C22	1.320408
C7	H23	1.090378
C7	C9	1.519043
C7	C8	1.541563
C8	C11	1.523916
C8	H24	1.095265
C8	C12	1.523915
C9	H27	1.088278
C9	H26	1.090002
C9	H25	1.090116
C10	C15	1.485152
C10	C13	1.388452
C11	H29	1.091427
C11	H30	1.090943
C11	H28	1.091875
C12	H31	1.089682
C12	H32	1.091210
C12	H33	1.090243
C13	C16	1.465638
C13	C14	1.405552
C14	H34	1.079622
C15	H35	1.090851
C15	H36	1.090096
C15	H37	1.086789
C17	C19	1.516562
C17	H39	1.087291
C17	H38	1.089045
C18	C21	1.398775
C18	C20	1.377782
C19	H41	1.090633
C19	H42	1.090067
C19	H40	1.089390
C20	C22	1.388694
C20	H43	1.081213
C21	H44	1.082548
C22	H45	1.081907

Solvation input


CPCM Dielectric	-0.04618382Eh
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	-972.61194438	Eh
Nuclear Repulsion	1929.05685631	Eh
Electronic Energy	-2901.66880069	Eh
One Electron Energy	-5151.02264825	Eh
Two Electron Energy	2249.35384756	Eh
Potential Energy	-1940.91173222	Eh
Kinetic Energy	968.29978784	Eh
Virial Ratio	2.00445333
Dispersion correction	-0.027080128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.59836	14.04500	-0.55336
y	3.89702	-3.61096	0.28607
z	-0.25151	1.16993	0.91842
μ [Debye]			2.82075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61194438	Eh
Final Single Point Energy	-972.63902451
CPCM Dielectric	-0.04618382	Eh
Nuclear Repulsion	1929.05685631	Eh
Dispersion correction	-0.027080128	Eh

Report data

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