Dimpropyridaz_CONF37_water

Title:	Dimpropyridaz_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348885
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_CONF37_water
O	1.898144	-2.722036	-1.139394
N	-2.018813	-0.766828	-0.360291
N	-1.940234	-1.106397	-1.651308
N	2.278001	-0.984468	0.260305
N	2.098132	2.181860	2.087270
N	1.587610	3.008579	1.199393
C	-3.258039	-0.186659	0.146650
C	-3.521779	1.167604	-0.532046
C	-4.400841	-1.179865	0.005773
C	-0.851115	-0.904692	0.292009
C	-4.732308	1.851049	0.094105
C	-2.303075	2.081467	-0.449594
C	0.051180	-1.376081	-0.653864
C	-0.700161	-1.491765	-1.836607
C	-0.693025	-0.637151	1.743852
C	1.464241	-1.744827	-0.543561
C	3.637452	-1.460905	0.542536
C	2.014255	0.366158	0.527577
C	4.671082	-0.897563	-0.413952
C	1.508269	1.241678	-0.409780
C	2.301431	0.916555	1.781614
C	1.300495	2.553505	-0.006857
H	-3.088791	0.000391	1.208779
H	-3.742527	0.977006	-1.587479
H	-4.134251	-2.143116	0.440788
H	-5.283053	-0.821662	0.532667
H	-4.672990	-1.336694	-1.038061
H	-5.651407	1.281278	-0.040381
H	-4.892240	2.829830	-0.359886
H	-4.587068	2.005570	1.165939
H	-2.527196	3.052473	-0.893515
H	-1.440712	1.679740	-0.982476
H	-2.006751	2.256060	0.587967
H	-0.363704	-1.822105	-2.807742
H	0.206985	-1.112783	2.124270
H	-0.627579	0.431897	1.953567
H	-1.532140	-1.035138	2.314117
H	3.887280	-1.195307	1.569083
H	3.626482	-2.547111	0.505161
H	4.738980	0.188430	-0.337458
H	5.652170	-1.307235	-0.173373
H	4.443046	-1.155323	-1.448111
H	1.281453	0.943645	-1.423911
H	2.705772	0.308392	2.580355
H	0.896800	3.278908	-0.700827

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	1.224021
N2	C7	1.459201
N2	N3	1.337238
N2	C10	1.344626
N3	C14	1.311726
N4	C17	1.467908
N4	C16	1.373518
N4	C18	1.401851
N5	C21	1.317480
N5	N6	1.316215
N6	C22	1.320820
C7	H23	1.091673
C7	C9	1.520625
C7	C8	1.537601
C8	H24	1.094987
C8	C12	1.525511
C8	C11	1.524645
C9	H27	1.090069
C9	H26	1.088221
C9	H25	1.090028
C10	C15	1.484729
C10	C13	1.389611
C11	H29	1.090733
C11	H30	1.092611
C11	H28	1.089710
C12	H31	1.090939
C12	H32	1.090421
C12	H33	1.093080
C13	C16	1.464541
C13	C14	1.405979
C14	H34	1.079551
C15	H36	1.091388
C15	H37	1.089821
C15	H35	1.086721
C17	C19	1.516778
C17	H39	1.086904
C17	H38	1.089383
C18	C21	1.399291
C18	C20	1.378838
C19	H40	1.090799
C19	H41	1.090066
C19	H42	1.089920
C20	C22	1.387951
C20	H43	1.081079
C21	H44	1.082285
C22	H45	1.082023

Solvation input


CPCM Dielectric	-0.04610713Eh
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	-972.61407114	Eh
Nuclear Repulsion	1920.19830744	Eh
Electronic Energy	-2892.81237858	Eh
One Electron Energy	-5133.14205659	Eh
Two Electron Energy	2240.32967801	Eh
Potential Energy	-1940.91161753	Eh
Kinetic Energy	968.29754638	Eh
Virial Ratio	2.00445785
Dispersion correction	-0.026609258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.94399	15.31960	-0.62439
y	4.61457	-4.37775	0.23683
z	2.27019	-1.38886	0.88133
μ [Debye]			2.81060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61407114	Eh
Final Single Point Energy	-972.6406804
CPCM Dielectric	-0.04610713	Eh
Nuclear Repulsion	1920.19830744	Eh
Dispersion correction	-0.026609258	Eh

Report data

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