Dimpropyridaz_CONF72_octanol

Title:	Dimpropyridaz_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348901
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_CONF72_octanol
O	1.506792	-2.911120	0.466911
N	-1.872117	-0.013680	0.381262
N	-1.898145	-0.658350	1.550880
N	2.295502	-0.957818	-0.357040
N	2.743864	2.582282	-1.174076
N	2.419261	3.186623	-0.052839
C	-3.010938	0.796312	-0.047975
C	-4.045177	-0.059031	-0.804406
C	-3.567288	1.586016	1.124328
C	-0.750267	-0.253523	-0.322995
C	-4.804527	-1.032653	0.087639
C	-5.009168	0.832556	-1.579565
C	0.007450	-1.112953	0.460065
C	-0.776620	-1.336580	1.605761
C	-0.503005	0.309060	-1.675070
C	1.312494	-1.734764	0.208281
C	3.537709	-1.605441	-0.790554
C	2.320039	0.435763	-0.203591
C	4.570476	-1.706920	0.316523
C	2.014664	1.070856	0.981933
C	2.697866	1.268467	-1.262428
C	2.069465	2.458040	0.991710
H	-2.601617	1.514871	-0.761602
H	-3.482230	-0.644397	-1.540352
H	-2.794666	2.218619	1.562523
H	-4.367033	2.241667	0.781586
H	-3.968052	0.949161	1.910334
H	-4.138768	-1.670257	0.669253
H	-5.432346	-1.686644	-0.519874
H	-5.462590	-0.511584	0.785855
H	-5.665745	0.229594	-2.208662
H	-4.478887	1.528154	-2.233530
H	-5.647961	1.419177	-0.916758
H	-0.539057	-1.944120	2.466514
H	0.316794	-0.214872	-2.160859
H	-1.376671	0.204556	-2.319198
H	-0.249309	1.370346	-1.633863
H	3.287194	-2.590539	-1.178602
H	3.940139	-1.037740	-1.628676
H	5.468561	-2.196168	-0.062361
H	4.863266	-0.722502	0.684793
H	4.202014	-2.291720	1.158887
H	1.744947	0.529976	1.878691
H	2.964345	0.857829	-2.228871
H	1.829706	3.008773	1.892578

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	1.220022
N2	N3	1.335771
N2	C10	1.346124
N2	C7	1.461932
N3	C14	1.311803
N4	C16	1.374605
N4	C17	1.466434
N4	C18	1.402218
N5	N6	1.314446
N5	C21	1.317586
N6	C22	1.320709
C7	C9	1.519030
C7	H23	1.092307
C7	C8	1.540600
C8	H24	1.095983
C8	C11	1.523252
C8	C12	1.524820
C9	H25	1.090480
C9	H26	1.089469
C9	H27	1.088118
C10	C15	1.485175
C10	C13	1.387782
C11	H29	1.091299
C11	H30	1.091817
C11	H28	1.089976
C12	H32	1.092119
C12	H33	1.091556
C12	H31	1.091064
C13	C16	1.467373
C13	C14	1.406198
C14	H34	1.080017
C15	H35	1.087459
C15	H37	1.091965
C15	H36	1.090465
C17	H39	1.089350
C17	H38	1.088006
C17	C19	1.517407
C18	C21	1.399030
C18	C20	1.379153
C19	H42	1.089648
C19	H41	1.091067
C19	H40	1.090630
C20	C22	1.388300
C20	H43	1.081422
C21	H44	1.083350
C22	H45	1.082753

Solvation input


CPCM Dielectric	-0.03792659Eh
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	-972.61448879	Eh
Nuclear Repulsion	1888.95247989	Eh
Electronic Energy	-2861.56696868	Eh
One Electron Energy	-5070.88875962	Eh
Two Electron Energy	2209.32179094	Eh
Potential Energy	-1940.90926219	Eh
Kinetic Energy	968.29477340	Eh
Virial Ratio	2.00446116
Dispersion correction	-0.024789859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.69308	20.23240	-0.46069
y	-0.27826	0.57252	0.29426
z	-4.94330	4.10115	-0.84215
μ [Debye]			2.55199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61448879	Eh
Final Single Point Energy	-972.63927864
CPCM Dielectric	-0.03792659	Eh
Nuclear Repulsion	1888.95247989	Eh
Dispersion correction	-0.024789859	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License