Dimpropyridaz_CONF54_water

Title:	Dimpropyridaz_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348873
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_CONF54_water
O	1.792197	-2.622023	-1.451146
N	-1.972900	-0.705044	-0.129083
N	-2.095683	-1.012468	-1.425588
N	2.391198	-0.772214	-0.301094
N	1.145493	2.667286	-0.487422
N	1.594418	3.201088	0.631519
C	-3.148241	-0.290447	0.634494
C	-3.553393	1.169743	0.363462
C	-4.287560	-1.277774	0.444303
C	-0.705188	-0.818407	0.314675
C	-2.416015	2.135861	0.669857
C	-4.115698	1.429008	-1.029080
C	0.040036	-1.226988	-0.782747
C	-0.892227	-1.345070	-1.826777
C	-0.295074	-0.609622	1.726790
C	1.455914	-1.592679	-0.881462
C	3.727858	-1.321335	-0.038455
C	2.128595	0.551601	0.056659
C	3.762919	-2.260259	1.152303
C	2.632775	1.124358	1.205182
C	1.394608	1.408488	-0.777186
C	2.324039	2.457269	1.440685
H	-2.844412	-0.337248	1.681059
H	-4.354831	1.360791	1.085094
H	-5.134143	-0.971241	1.058438
H	-4.626752	-1.333899	-0.588086
H	-3.993555	-2.278739	0.760185
H	-2.764357	3.167889	0.608390
H	-1.594687	2.031133	-0.041543
H	-2.013319	1.985778	1.673007
H	-3.357707	1.307171	-1.802833
H	-4.483690	2.454342	-1.092429
H	-4.951299	0.772286	-1.271880
H	-0.711400	-1.637226	-2.850285
H	0.688419	-1.039782	1.902457
H	-0.253069	0.448754	1.987592
H	-0.984386	-1.093840	2.418441
H	4.075442	-1.827871	-0.937614
H	4.403178	-0.482016	0.116136
H	3.465230	-1.755620	2.071641
H	3.110247	-3.121059	1.010168
H	4.777578	-2.634205	1.290144
H	3.227204	0.574423	1.921481
H	1.010240	1.067201	-1.729412
H	2.679741	2.945787	2.338247

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	1.223591
N2	C7	1.461632
N2	C10	1.347912
N2	N3	1.338100
N3	C14	1.311443
N4	C17	1.468732
N4	C16	1.372861
N4	C18	1.396221
N5	C21	1.315520
N5	N6	1.318525
N6	C22	1.319228
C7	C8	1.539403
C7	H23	1.090780
C7	C9	1.519551
C8	C11	1.523447
C8	H24	1.095242
C8	C12	1.524001
C9	H27	1.090024
C9	H25	1.089875
C9	H26	1.088131
C10	C15	1.485212
C10	C13	1.388032
C11	H30	1.091329
C11	H28	1.090964
C11	H29	1.091622
C12	H31	1.089995
C12	H32	1.091211
C12	H33	1.090167
C13	C16	1.465669
C13	C14	1.404655
C14	H34	1.079640
C15	H35	1.087729
C15	H36	1.090845
C15	H37	1.089954
C17	H39	1.088307
C17	C19	1.516810
C17	H38	1.088981
C18	C20	1.378896
C18	C21	1.402957
C19	H40	1.090166
C19	H42	1.090123
C19	H41	1.089569
C20	C22	1.388320
C20	H43	1.081138
C21	H44	1.082104
C22	H45	1.082031

Solvation input


CPCM Dielectric	-0.04896473Eh
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	-972.61146575	Eh
Nuclear Repulsion	1929.62410585	Eh
Electronic Energy	-2902.23557160	Eh
One Electron Energy	-5152.61434327	Eh
Two Electron Energy	2250.37877166	Eh
Potential Energy	-1940.90407402	Eh
Kinetic Energy	968.29260827	Eh
Virial Ratio	2.00446028
Dispersion correction	-0.026884666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.08281	14.90359	0.82078
y	-0.34794	0.02920	-0.31873
z	11.10296	-7.89771	3.20525
μ [Debye]			8.44891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61146575	Eh
Final Single Point Energy	-972.63835042
CPCM Dielectric	-0.04896473	Eh
Nuclear Repulsion	1929.62410585	Eh
Dispersion correction	-0.026884666	Eh

Report data

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