Dinotefuran_S_CONF13_water

Title:	Dinotefuran_S_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352891
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_CONF13_water
O	-3.842332	1.493085	0.888947
O	3.661394	-0.169988	0.288515
O	3.128666	1.896231	0.243405
N	-0.121145	-0.831261	-0.912979
N	1.794450	-1.895973	-0.261396
N	1.590084	0.494145	-0.282044
N	2.828361	0.719931	0.092229
C	-1.710311	0.594066	0.359018
C	-2.660338	-0.514829	0.850200
C	-2.633873	1.819150	0.229392
C	-1.042587	0.286627	-0.974596
C	-4.039206	0.106914	0.676430
C	1.135444	-0.763862	-0.465895
C	1.226161	-3.211407	-0.450262
H	-0.933755	0.784948	1.101854
H	-2.472799	-0.746841	1.898799
H	-2.561773	-1.445858	0.289600
H	-2.217872	2.717899	0.685700
H	-2.824888	2.041441	-0.830398
H	-0.518811	1.162646	-1.350942
H	-1.800113	0.028451	-1.715904
H	-4.427266	-0.080224	-0.333658
H	-4.777630	-0.255469	1.392430
H	-0.547007	-1.743949	-0.969332
H	2.756823	-1.807440	0.025522
H	0.926324	-3.382306	-1.485201
H	0.366176	-3.379532	0.200027
H	1.985237	-3.943441	-0.195436

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	1.414816
O1	C12	1.416119
O2	N7	1.234677
O3	N7	1.223405
N4	H24	1.008729
N4	C13	1.335456
N4	C11	1.450009
N5	C14	1.445334
N5	H25	1.008128
N5	C13	1.325814
N6	N7	1.313160
N6	C13	1.350215
C8	C11	1.522794
C8	C10	1.539675
C8	H15	1.091458
C8	C9	1.540604
C9	C12	1.522510
C9	H16	1.090211
C9	H17	1.091239
C10	H18	1.090424
C10	H19	1.099570
C11	H21	1.090889
C11	H20	1.087836
C12	H23	1.090526
C12	H22	1.098130
C14	H28	1.084899
C14	H26	1.090966
C14	H27	1.091199

Solvation input


CPCM Dielectric	-0.05431044Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-719.85078329	Eh
Nuclear Repulsion	954.26787951	Eh
Electronic Energy	-1674.11866280	Eh
One Electron Energy	-2873.87473901	Eh
Two Electron Energy	1199.75607620	Eh
Potential Energy	-1436.76585672	Eh
Kinetic Energy	716.91507343	Eh
Virial Ratio	2.00409492
Dispersion correction	-0.010638064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.81840	13.25898	-2.55942
y	-9.38664	5.08604	-4.30060
z	-1.52165	0.31519	-1.20646
μ [Debye]			13.08504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85078329	Eh
Final Single Point Energy	-719.86142135
CPCM Dielectric	-0.05431044	Eh
Nuclear Repulsion	954.26787951	Eh
Dispersion correction	-0.010638064	Eh

Report data

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