Dimpropyridaz_CONF50_water

Title:	Dimpropyridaz_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348876
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_CONF50_water
O	1.585455	-2.944853	0.642693
N	-1.843968	-0.100664	0.324575
N	-1.872767	-0.669140	1.533845
N	2.336792	-1.011343	-0.263038
N	1.739402	2.413158	0.909337
N	2.079447	3.139516	-0.137204
C	-2.934135	0.782165	-0.078740
C	-4.265689	0.021961	-0.128104
C	-2.946869	2.008255	0.824455
C	-0.726634	-0.387205	-0.365373
C	-5.389051	0.944143	-0.590517
C	-4.172800	-1.192851	-1.044632
C	0.027626	-1.202875	0.468684
C	-0.756445	-1.352721	1.625702
C	-0.485510	0.080629	-1.753950
C	1.359374	-1.792178	0.297733
C	3.633975	-1.612476	-0.590226
C	2.267624	0.390160	-0.258317
C	4.638700	-1.486921	0.540268
C	2.667110	1.153670	-1.332166
C	1.834565	1.101528	0.868676
C	2.543298	2.532301	-1.212340
H	-2.696729	1.106381	-1.094024
H	-4.498789	-0.319972	0.885440
H	-3.614546	2.770354	0.427114
H	-3.277631	1.760460	1.833365
H	-1.951303	2.448869	0.886918
H	-6.318923	0.384282	-0.697530
H	-5.160429	1.389332	-1.561810
H	-5.580278	1.754238	0.112583
H	-5.129351	-1.715865	-1.082233
H	-3.424844	-1.913529	-0.712329
H	-3.920736	-0.896164	-2.065848
H	-0.520178	-1.908780	2.520392
H	0.363633	-0.439123	-2.189256
H	-1.347597	-0.119420	-2.390878
H	-0.284906	1.152535	-1.792751
H	3.468438	-2.655455	-0.850390
H	4.013690	-1.129825	-1.490186
H	4.830136	-0.442440	0.790950
H	4.295112	-1.997845	1.439958
H	5.586069	-1.934585	0.240135
H	3.036316	0.721086	-2.251549
H	1.561173	0.586367	1.780552
H	2.824279	3.177832	-2.033908

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	1.224242
N2	C10	1.344087
N2	N3	1.336536
N2	C7	1.459628
N3	C14	1.312210
N4	C16	1.370953
N4	C17	1.466662
N4	C18	1.403217
N5	C21	1.315706
N5	N6	1.318512
N6	C22	1.319009
C7	C8	1.534074
C7	H23	1.091915
C7	C9	1.522899
C8	C11	1.525184
C8	H24	1.094772
C8	C12	1.524605
C9	H27	1.090502
C9	H25	1.088332
C9	H26	1.090278
C10	C15	1.484977
C10	C13	1.389200
C11	H30	1.089574
C11	H29	1.092644
C11	H28	1.090669
C12	H33	1.092905
C12	H31	1.090847
C12	H32	1.090523
C13	C16	1.466307
C13	C14	1.405671
C14	H34	1.079580
C15	H35	1.086590
C15	H37	1.091206
C15	H36	1.090363
C17	H39	1.089524
C17	H38	1.087609
C17	C19	1.517647
C18	C21	1.401320
C18	C20	1.376840
C19	H41	1.090201
C19	H40	1.091068
C19	H42	1.089950
C20	H43	1.081068
C20	C22	1.389356
C21	H44	1.082429
C22	H45	1.081959

Solvation input


CPCM Dielectric	-0.04873125Eh
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	-972.61329501	Eh
Nuclear Repulsion	1903.69612463	Eh
Electronic Energy	-2876.30941964	Eh
One Electron Energy	-5100.67019769	Eh
Two Electron Energy	2224.36077806	Eh
Potential Energy	-1940.90818141	Eh
Kinetic Energy	968.29488640	Eh
Virial Ratio	2.00445981
Dispersion correction	-0.025421510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.26968	17.75374	0.48406
y	1.11824	-0.59124	0.52699
z	-8.79122	5.61649	-3.17473
μ [Debye]			8.27196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61329501	Eh
Final Single Point Energy	-972.63871652
CPCM Dielectric	-0.04873125	Eh
Nuclear Repulsion	1903.69612463	Eh
Dispersion correction	-0.025421510	Eh

Report data

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