Dimpropyridaz_CONF41_water

Title:	Dimpropyridaz_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348882
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_CONF41_water
O	1.572587	-2.792892	1.081843
N	-1.865284	-0.069037	0.366774
N	-1.971720	-0.522175	1.619575
N	2.394301	-0.884174	0.195239
N	2.832294	2.468569	-1.201280
N	2.280662	3.242568	-0.292681
C	-2.982321	0.655129	-0.232935
C	-4.243802	-0.218550	-0.248038
C	-3.157798	1.996622	0.463558
C	-0.681487	-0.362663	-0.198555
C	-5.400869	0.521397	-0.909755
C	-3.987778	-1.540407	-0.963255
C	0.030981	-1.059367	0.767447
C	-0.839748	-1.140291	1.866329
C	-0.327192	-0.008944	-1.595834
C	1.373422	-1.645413	0.707527
C	3.633576	-1.560852	-0.209552
C	2.317816	0.505954	0.073265
C	3.499947	-2.328319	-1.510374
C	1.768515	1.323127	1.040323
C	2.851086	1.160494	-1.042860
C	1.766211	2.686961	0.790500
H	-2.693696	0.843714	-1.269169
H	-4.523258	-0.429221	0.788861
H	-2.206446	2.525575	0.522183
H	-3.845414	2.629913	-0.094333
H	-3.549912	1.879689	1.474336
H	-5.704325	1.405896	-0.350491
H	-6.273625	-0.128933	-0.981442
H	-5.141868	0.837824	-1.922915
H	-4.894354	-2.146553	-0.980844
H	-3.213227	-2.136439	-0.480095
H	-3.684106	-1.374317	-1.999137
H	-0.657565	-1.598370	2.826690
H	-1.109629	-0.311421	-2.292448
H	-0.174436	1.065163	-1.714318
H	0.584805	-0.518025	-1.899250
H	4.410601	-0.802877	-0.291411
H	3.943842	-2.222741	0.597833
H	2.746776	-3.112399	-1.445067
H	3.236188	-1.671973	-2.339595
H	4.451397	-2.803066	-1.750138
H	1.361596	0.941653	1.965633
H	3.309885	0.606847	-1.851431
H	1.339101	3.370046	1.512229

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	1.223310
N2	C7	1.460082
N2	N3	1.336478
N2	C10	1.344317
N3	C14	1.313132
N4	C17	1.468861
N4	C16	1.372632
N4	C18	1.397563
N5	C21	1.317767
N5	N6	1.314886
N6	C22	1.321605
C7	H23	1.092085
C7	C9	1.521676
C7	C8	1.534561
C8	H24	1.094366
C8	C12	1.524595
C8	C11	1.524531
C9	H26	1.088630
C9	H25	1.090091
C9	H27	1.090458
C10	C15	1.484261
C10	C13	1.387864
C11	H29	1.090766
C11	H30	1.092566
C11	H28	1.089587
C12	H33	1.092179
C12	H31	1.090689
C12	H32	1.090242
C13	C16	1.466011
C13	C14	1.404372
C14	H34	1.079500
C15	H37	1.087641
C15	H36	1.091366
C15	H35	1.090399
C17	H39	1.089143
C17	C19	1.516245
C17	H38	1.088575
C18	C20	1.380110
C18	C21	1.399477
C19	H42	1.090013
C19	H41	1.089939
C19	H40	1.089180
C20	C22	1.386528
C20	H43	1.080418
C21	H44	1.082039
C22	H45	1.081629

Solvation input


CPCM Dielectric	-0.04633010Eh
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	-972.61332633	Eh
Nuclear Repulsion	1900.46240447	Eh
Electronic Energy	-2873.07573081	Eh
One Electron Energy	-5093.63804188	Eh
Two Electron Energy	2220.56231107	Eh
Potential Energy	-1940.91832194	Eh
Kinetic Energy	968.30499561	Eh
Virial Ratio	2.00444935
Dispersion correction	-0.025421496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.97401	20.45829	-0.51572
y	-2.92152	3.13581	0.21429
z	-11.24510	10.25897	-0.98613
μ [Debye]			2.88059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61332633	Eh
Final Single Point Energy	-972.63874783
CPCM Dielectric	-0.0463301	Eh
Nuclear Repulsion	1900.46240447	Eh
Dispersion correction	-0.025421496	Eh

Report data

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