Dinotefuran_R_CONF7_octanol

Title:	Dinotefuran_R_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352924
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_R_CONF7_octanol
O	-3.805121	-0.143178	0.036365
O	3.154331	-1.783909	0.370189
O	3.579081	-0.049774	-0.798606
N	-0.122561	1.133617	0.242448
N	1.721581	1.766647	-0.956797
N	1.603150	-0.306196	0.242989
N	2.817187	-0.704135	-0.082780
C	-1.602471	-0.875441	0.229991
C	-2.466790	-1.768528	1.134280
C	-2.644506	-0.336911	-0.744708
C	-0.932715	0.233622	1.040056
C	-3.899669	-1.250149	0.917668
C	1.115170	0.871423	-0.185657
C	1.132926	3.016386	-1.376487
H	-0.834915	-1.452535	-0.287658
H	-2.160840	-1.704699	2.180056
H	-2.381841	-2.814523	0.840628
H	-2.375847	0.614359	-1.210539
H	-2.822738	-1.061512	-1.551778
H	-0.319608	-0.201364	1.827807
H	-1.688430	0.850342	1.528908
H	-4.532632	-2.033158	0.483386
H	-4.377239	-0.913199	1.839463
H	-0.571170	1.976654	-0.077684
H	2.655512	1.535043	-1.257934
H	0.875806	3.653540	-0.528046
H	0.240468	2.864661	-1.987345
H	1.863293	3.545466	-1.980853

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	1.412315
O1	C12	1.418104
O2	N7	1.218507
O3	N7	1.233320
N4	H24	1.007197
N4	C13	1.335664
N4	C11	1.450007
N5	H25	1.008242
N5	C14	1.443780
N5	C13	1.328088
N6	N7	1.318471
N6	C13	1.344860
C8	C11	1.528005
C8	C10	1.525087
C8	H15	1.090935
C8	C9	1.537007
C9	H17	1.089749
C9	H16	1.091479
C9	C12	1.539084
C10	H18	1.092745
C10	H19	1.099170
C11	H21	1.091066
C11	H20	1.088882
C12	H23	1.091474
C12	H22	1.096515
C14	H28	1.085643
C14	H27	1.092085
C14	H26	1.091755

Solvation input


CPCM Dielectric	-0.04051945Eh
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	-719.85257734	Eh
Nuclear Repulsion	958.98323371	Eh
Electronic Energy	-1678.83581105	Eh
One Electron Energy	-2883.58196073	Eh
Two Electron Energy	1204.74614968	Eh
Potential Energy	-1436.76231795	Eh
Kinetic Energy	716.90974061	Eh
Virial Ratio	2.00410489
Dispersion correction	-0.010688116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.52873	13.16390	-2.36483
y	4.64259	-1.82523	2.81736
z	-0.04705	-0.54070	-0.58775
μ [Debye]			9.46812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85257734	Eh
Final Single Point Energy	-719.86326545
CPCM Dielectric	-0.04051945	Eh
Nuclear Repulsion	958.98323371	Eh
Dispersion correction	-0.010688116	Eh

Report data

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