Dinotefuran_S_CONF7_octanol

Title:	Dinotefuran_S_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352894
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H14N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Dinotefuran_S_CONF7_octanol
O	-3.981431	1.111711	0.147464
O	3.077182	1.971666	0.027857
O	3.693810	-0.066610	0.160572
N	-0.133439	-0.927138	-0.728056
N	1.878968	-1.888426	-0.212857
N	1.564169	0.486560	-0.306280
N	2.819074	0.782018	-0.031016
C	-1.671369	0.699820	0.367916
C	-2.468727	-0.372812	1.139492
C	-2.734155	1.769801	0.073614
C	-1.063209	0.168157	-0.926472
C	-3.872667	0.223970	1.241565
C	1.154131	-0.792268	-0.401050
C	1.370586	-3.235301	-0.313734
H	-0.872907	1.120896	0.980987
H	-2.046790	-0.586284	2.121109
H	-2.495128	-1.316899	0.590114
H	-2.675810	2.578256	0.814440
H	-2.636070	2.222149	-0.916323
H	-0.562143	0.970139	-1.465879
H	-1.854458	-0.210262	-1.576308
H	-4.669762	-0.517709	1.171390
H	-3.996787	0.761869	2.191358
H	-0.520690	-1.856622	-0.767718
H	2.849373	-1.737913	0.018824
H	0.976397	-3.451720	-1.308759
H	0.593506	-3.437465	0.426247
H	2.193148	-3.918793	-0.126446

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	C10	1.412173
O1	C12	1.413142
O2	N7	1.218749
O3	N7	1.233709
N4	C13	1.335275
N4	H24	1.007709
N4	C11	1.450349
N5	H25	1.008968
N5	C14	1.443157
N5	C13	1.327542
N6	N7	1.318276
N6	C13	1.346296
C8	C10	1.536550
C8	H15	1.091193
C8	C9	1.543259
C8	C11	1.525767
C9	C12	1.528926
C9	H16	1.089575
C9	H17	1.092618
C10	H18	1.098101
C10	H19	1.092801
C11	H20	1.088670
C11	H21	1.091587
C12	H22	1.091042
C12	H23	1.098566
C14	H26	1.091923
C14	H28	1.085747
C14	H27	1.091923

Solvation input


CPCM Dielectric	-0.04155209Eh
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	-719.85238545	Eh
Nuclear Repulsion	955.15097625	Eh
Electronic Energy	-1675.00336170	Eh
One Electron Energy	-2875.84603166	Eh
Two Electron Energy	1200.84266997	Eh
Potential Energy	-1436.76187178	Eh
Kinetic Energy	716.90948633	Eh
Virial Ratio	2.00410498
Dispersion correction	-0.010569957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87406	12.74568	-2.12838
y	-8.67690	4.88954	-3.78736
z	1.76787	-1.83455	-0.06668
μ [Debye]			11.04397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85238545	Eh
Final Single Point Energy	-719.86295541
CPCM Dielectric	-0.04155209	Eh
Nuclear Repulsion	955.15097625	Eh
Dispersion correction	-0.010569957	Eh

Report data

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