Dinotefuran_S_CONF3_octanol

Title:	Dinotefuran_S_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352898
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_CONF3_octanol
O	-3.800928	1.358858	0.933315
O	2.780071	1.058605	1.683576
O	3.551825	0.211460	-0.115676
N	-0.147805	-1.311899	-0.586438
N	1.920695	-1.212431	-1.553333
N	1.415011	-0.109378	0.511394
N	2.622745	0.390212	0.676691
C	-2.248221	-0.091929	-0.100050
C	-1.778050	1.369797	-0.238668
C	-3.407544	0.005231	0.907479
C	-1.182247	-1.058565	0.397942
C	-2.607771	2.107936	0.808108
C	1.111234	-0.870011	-0.557531
C	1.540646	-2.030439	-2.680516
H	-2.627196	-0.455807	-1.058416
H	-1.988548	1.750579	-1.238520
H	-0.709602	1.491260	-0.060571
H	-4.268495	-0.605460	0.631322
H	-3.075382	-0.320144	1.905177
H	-1.644447	-2.018939	0.639186
H	-0.723117	-0.685752	1.310532
H	-2.072641	2.149495	1.766863
H	-2.864416	3.129655	0.524613
H	-0.434540	-1.865339	-1.379035
H	2.861134	-0.851374	-1.496978
H	0.737415	-1.577053	-3.265017
H	1.233566	-3.032654	-2.375452
H	2.406056	-2.130555	-3.328517

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	1.409867
O1	C12	1.414361
O2	N7	1.218736
O3	N7	1.234094
N4	H24	1.008327
N4	C13	1.334646
N4	C11	1.450259
N5	H25	1.008942
N5	C13	1.328194
N5	C14	1.443647
N6	N7	1.317397
N6	C13	1.346642
C8	C10	1.539021
C8	C11	1.522722
C8	H15	1.092929
C8	C9	1.541726
C9	H17	1.089978
C9	C12	1.526115
C9	H16	1.090417
C10	H18	1.091074
C10	H19	1.100728
C11	H20	1.092770
C11	H21	1.087479
C12	H22	1.098773
C12	H23	1.090938
C14	H27	1.091695
C14	H28	1.085755
C14	H26	1.091962

Solvation input


CPCM Dielectric	-0.04202669Eh
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	-719.85109231	Eh
Nuclear Repulsion	958.55447770	Eh
Electronic Energy	-1678.40557001	Eh
One Electron Energy	-2882.70626726	Eh
Two Electron Energy	1204.30069725	Eh
Potential Energy	-1436.76377500	Eh
Kinetic Energy	716.91268269	Eh
Virial Ratio	2.00409870
Dispersion correction	-0.010696970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.65535	10.92763	-1.72773
y	-4.60356	1.72888	-2.87468
z	-7.04028	3.91466	-3.12563
μ [Debye]			11.65307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85109231	Eh
Final Single Point Energy	-719.86178928
CPCM Dielectric	-0.04202669	Eh
Nuclear Repulsion	958.5544777	Eh
Dispersion correction	-0.010696970	Eh

Report data

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