Dinotefuran_S_CONF6_octanol

Title:	Dinotefuran_S_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352895
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_CONF6_octanol
O	-2.911949	1.633606	1.237212
O	3.334623	0.155319	0.027162
O	2.410694	1.403286	1.491386
N	-0.340358	-1.426784	-0.438168
N	1.814781	-1.575305	-1.189669
N	1.141519	-0.010014	0.495662
N	2.338147	0.514776	0.659550
C	-2.370867	0.013619	-0.376451
C	-1.721317	1.335905	-0.782470
C	-3.468123	0.527518	0.547639
C	-1.440395	-0.941628	0.371405
C	-1.822032	2.167312	0.492163
C	0.924237	-1.001317	-0.389208
C	1.512680	-2.625107	-2.133627
H	-2.799349	-0.507079	-1.236128
H	-2.298937	1.791882	-1.589175
H	-0.694688	1.240788	-1.133117
H	-4.345839	0.831575	-0.036531
H	-3.801710	-0.214562	1.278806
H	-2.012898	-1.815660	0.687685
H	-1.040930	-0.483794	1.273468
H	-0.906937	2.098678	1.088699
H	-1.997307	3.225796	0.279546
H	-0.571042	-2.153807	-1.097493
H	2.755824	-1.216314	-1.130809
H	2.429618	-2.881186	-2.655961
H	0.780963	-2.307765	-2.879498
H	1.145342	-3.526870	-1.640073

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	C12	1.424029
O1	C10	1.417135
O2	N7	1.233729
O3	N7	1.219288
N4	C13	1.335148
N4	H24	1.008210
N4	C11	1.449437
N5	C14	1.443747
N5	H25	1.008911
N5	C13	1.327881
N6	N7	1.316884
N6	C13	1.346435
C8	C10	1.523813
C8	C11	1.528909
C8	H15	1.092597
C8	C9	1.528138
C9	H17	1.089021
C9	C12	1.525146
C9	H16	1.091940
C10	H18	1.097311
C10	H19	1.093878
C11	H20	1.091661
C11	H21	1.087613
C12	H22	1.094516
C12	H23	1.093762
C14	H28	1.091654
C14	H26	1.085903
C14	H27	1.091989

Solvation input


CPCM Dielectric	-0.04278831Eh
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	-719.85090921	Eh
Nuclear Repulsion	977.38806576	Eh
Electronic Energy	-1697.23897497	Eh
One Electron Energy	-2920.69267722	Eh
Two Electron Energy	1223.45370225	Eh
Potential Energy	-1436.75867872	Eh
Kinetic Energy	716.90776951	Eh
Virial Ratio	2.00410533
Dispersion correction	-0.011506896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.49788	10.56186	-1.93602
y	-5.76941	2.20450	-3.56491
z	-8.29624	5.00491	-3.29132
μ [Debye]			13.27821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85090921	Eh
Final Single Point Energy	-719.86241611
CPCM Dielectric	-0.04278831	Eh
Nuclear Repulsion	977.38806576	Eh
Dispersion correction	-0.011506896	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License