Dimpropyridaz_CONF52_water

Title:	Dimpropyridaz_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348874
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_CONF52_water
O	1.941522	-2.835456	-1.050000
N	-1.981716	-0.826223	-0.284661
N	-1.928932	-1.178621	-1.574104
N	2.295108	-0.986858	0.207290
N	1.940759	2.240685	1.901013
N	1.335205	2.983045	0.999502
C	-3.155487	-0.145171	0.261146
C	-2.942523	1.382022	0.236674
C	-4.427959	-0.618715	-0.416741
C	-0.809614	-1.002199	0.353639
C	-2.780831	1.958779	-1.163684
C	-4.060868	2.088417	0.993675
C	0.063744	-1.508001	-0.598255
C	-0.705104	-1.611490	-1.770015
C	-0.627350	-0.746689	1.804698
C	1.489009	-1.835976	-0.508458
C	3.685933	-1.375816	0.466541
C	1.956055	0.357962	0.421199
C	4.647302	-0.858214	-0.584191
C	1.361938	1.152210	-0.537908
C	2.236046	0.982499	1.640278
C	1.055595	2.457195	-0.180267
H	-3.212058	-0.445028	1.310168
H	-2.011922	1.576230	0.781061
H	-5.288920	-0.218743	0.116782
H	-4.502283	-0.302210	-1.455504
H	-4.506490	-1.705011	-0.385387
H	-3.672146	1.805226	-1.774370
H	-1.930512	1.530433	-1.695173
H	-2.612191	3.035292	-1.103456
H	-3.818302	3.143222	1.128154
H	-4.211162	1.656900	1.985195
H	-5.011192	2.039044	0.459919
H	-0.392574	-1.960652	-2.742580
H	-1.433704	-1.196388	2.385590
H	0.303891	-1.182545	2.156669
H	-0.612464	0.319708	2.036175
H	3.965264	-1.003983	1.450997
H	3.725760	-2.460281	0.529550
H	5.661399	-1.174661	-0.339863
H	4.405209	-1.242945	-1.574422
H	4.643455	0.231500	-0.628672
H	1.133563	0.795201	-1.532355
H	2.708783	0.442405	2.450315
H	0.571582	3.117072	-0.888376

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	1.223518
N2	C7	1.462695
N2	C10	1.346186
N2	N3	1.337772
N3	C14	1.312826
N4	C17	1.467274
N4	C16	1.372258
N4	C18	1.403301
N5	C21	1.318412
N5	N6	1.315491
N6	C22	1.321573
C7	C8	1.542164
C7	H23	1.092502
C7	C9	1.517551
C8	C11	1.523087
C8	H24	1.095487
C8	C12	1.524054
C9	H26	1.088452
C9	H27	1.089582
C9	H25	1.088980
C10	C15	1.484614
C10	C13	1.387333
C11	H30	1.091305
C11	H29	1.090414
C11	H28	1.091310
C12	H33	1.091077
C12	H31	1.090659
C12	H32	1.091745
C13	C16	1.465268
C13	C14	1.405297
C14	H34	1.079570
C15	H37	1.091332
C15	H35	1.090812
C15	H36	1.086768
C17	C19	1.515315
C17	H38	1.088779
C17	H39	1.087024
C18	C21	1.398068
C18	C20	1.379743
C19	H42	1.090628
C19	H40	1.090059
C19	H41	1.089580
C20	H43	1.080988
C20	C22	1.387350
C21	H44	1.082285
C22	H45	1.082185

Solvation input


CPCM Dielectric	-0.04613601Eh
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	-972.61144798	Eh
Nuclear Repulsion	1931.90318248	Eh
Electronic Energy	-2904.51463046	Eh
One Electron Energy	-5156.49349349	Eh
Two Electron Energy	2251.97886303	Eh
Potential Energy	-1940.91086125	Eh
Kinetic Energy	968.29941327	Eh
Virial Ratio	2.00445320
Dispersion correction	-0.026959505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.19968	14.75818	-0.44150
y	6.28641	-5.95487	0.33155
z	1.89319	-0.96441	0.92878
μ [Debye]			2.74642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61144798	Eh
Final Single Point Energy	-972.63840749
CPCM Dielectric	-0.04613601	Eh
Nuclear Repulsion	1931.90318248	Eh
Dispersion correction	-0.026959505	Eh

Report data

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