Dimpropyridaz_CONF2_octanol

Title:	Dimpropyridaz_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348923
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_CONF2_octanol
O	1.468662	-2.832470	0.176205
N	-2.067171	-0.593103	-0.525109
N	-1.544087	0.093417	-1.544773
N	2.457292	-0.853026	-0.290945
N	1.526287	2.476770	0.920955
N	2.125026	3.274016	0.061236
C	-3.483992	-0.430084	-0.220087
C	-3.772679	1.016108	0.214603
C	-4.321047	-0.894804	-1.403375
C	-1.153301	-1.316439	0.143738
C	-5.222995	1.159317	0.664781
C	-2.831313	1.471122	1.324991
C	0.058872	-1.064222	-0.485477
C	-0.260414	-0.172032	-1.528113
C	-1.473210	-2.146008	1.333274
C	1.356799	-1.661213	-0.151725
C	3.795409	-1.438098	-0.175746
C	2.364045	0.545125	-0.215347
C	4.309395	-1.454229	1.251655
C	3.016436	1.380016	-1.093631
C	1.638664	1.171015	0.806167
C	2.852605	2.747687	-0.905384
H	-3.685419	-1.087116	0.628895
H	-3.617148	1.662727	-0.655700
H	-4.226231	-0.217395	-2.252528
H	-4.017706	-1.891561	-1.725335
H	-5.373634	-0.950157	-1.130855
H	-5.932508	0.964195	-0.139461
H	-5.413014	2.173507	1.019318
H	-5.453049	0.476554	1.486548
H	-1.786022	1.489047	1.012289
H	-2.909509	0.826293	2.203992
H	-3.082340	2.484410	1.642907
H	0.395283	0.253598	-2.273279
H	-0.565455	-2.546878	1.775304
H	-1.986893	-1.565464	2.100174
H	-2.113376	-2.990550	1.072983
H	3.762913	-2.444407	-0.588200
H	4.468385	-0.863974	-0.812505
H	3.672883	-2.055090	1.900802
H	5.312555	-1.881338	1.278231
H	4.369723	-0.447545	1.668223
H	3.616237	1.007044	-1.913182
H	1.134735	0.585564	1.565900
H	3.326125	3.453312	-1.576376

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	1.221431
N2	N3	1.335905
N2	C7	1.458422
N2	C10	1.343774
N3	C14	1.310937
N4	C16	1.372455
N4	C17	1.464970
N4	C18	1.403295
N5	C21	1.315599
N5	N6	1.316513
N6	C22	1.319374
C7	H23	1.092261
C7	C9	1.522103
C7	C8	1.537455
C8	H24	1.095323
C8	C11	1.525315
C8	C12	1.525178
C9	H25	1.090382
C9	H27	1.088701
C9	H26	1.090504
C10	C15	1.485100
C10	C13	1.388844
C11	H29	1.091048
C11	H28	1.090086
C11	H30	1.092882
C12	H32	1.092960
C12	H33	1.091255
C12	H31	1.091209
C13	C14	1.408913
C13	C16	1.467107
C14	H34	1.079987
C15	H35	1.086327
C15	H36	1.090430
C15	H37	1.091245
C17	H38	1.088040
C17	H39	1.089944
C17	C19	1.517206
C18	C21	1.400502
C18	C20	1.376241
C19	H42	1.091137
C19	H41	1.090623
C19	H40	1.089758
C20	H43	1.081912
C20	C22	1.390252
C21	H44	1.083463
C22	H45	1.082755

Solvation input


CPCM Dielectric	-0.03794228Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-972.61765603	Eh
Nuclear Repulsion	1888.58920634	Eh
Electronic Energy	-2861.20686236	Eh
One Electron Energy	-5071.10747070	Eh
Two Electron Energy	2209.90060834	Eh
Potential Energy	-1940.90791888	Eh
Kinetic Energy	968.29026285	Eh
Virial Ratio	2.00446911
Dispersion correction	-0.024500749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.87233	19.09251	0.22017
y	-3.33669	2.48963	-0.84707
z	7.00155	-7.25965	-0.25809
μ [Debye]			2.31933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61765603	Eh
Final Single Point Energy	-972.64215678
CPCM Dielectric	-0.03794228	Eh
Nuclear Repulsion	1888.58920634	Eh
Dispersion correction	-0.024500749	Eh

Report data

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