Dinotefuran_R_CONF1_water

Title:	Dinotefuran_R_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352922
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_CONF1_water
O	-2.839691	0.664932	0.667685
O	3.261889	0.371661	0.612197
O	3.249410	-1.726985	0.225315
N	-0.390657	0.373824	-1.091356
N	1.150028	1.721013	-0.074567
N	1.510959	-0.627043	-0.385636
N	2.699006	-0.635155	0.169985
C	-2.149712	-1.279671	-0.441720
C	-1.678934	-1.385146	1.014913
C	-3.271950	-0.255668	-0.318484
C	-1.051339	-0.875294	-1.422693
C	-2.103938	-0.052913	1.650708
C	0.789618	0.511934	-0.484441
C	0.308069	2.893629	-0.149712
H	-2.547238	-2.231203	-0.800367
H	-0.605926	-1.557465	1.096064
H	-2.174313	-2.220710	1.509080
H	-3.473825	0.291475	-1.242411
H	-4.203074	-0.750858	-0.013801
H	-1.481514	-0.765835	-2.419275
H	-0.304688	-1.660827	-1.484926
H	-2.722672	-0.222504	2.538728
H	-1.251680	0.558580	1.955757
H	-0.966561	1.198371	-1.166660
H	2.066598	1.793911	0.338961
H	0.115937	3.193424	-1.181174
H	0.825779	3.708434	0.345844
H	-0.645020	2.741622	0.359214

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	1.416644
O1	C12	1.422311
O2	N7	1.235341
O3	N7	1.223968
N4	C13	1.334342
N4	H24	1.008570
N4	C11	1.451406
N5	H25	1.008177
N5	C14	1.445535
N5	C13	1.326561
N6	N7	1.311578
N6	C13	1.351800
C8	C10	1.524201
C8	C9	1.534450
C8	H15	1.091819
C8	C11	1.527171
C9	H17	1.089848
C9	C12	1.536134
C9	H16	1.089782
C10	H18	1.092593
C10	H19	1.097742
C11	H20	1.090966
C11	H21	1.085552
C12	H23	1.092393
C12	H22	1.095524
C14	H28	1.091096
C14	H26	1.091195
C14	H27	1.085130

Solvation input


CPCM Dielectric	-0.04676272Eh
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	-719.84844745	Eh
Nuclear Repulsion	994.87949813	Eh
Electronic Energy	-1714.72794557	Eh
One Electron Energy	-2955.23223110	Eh
Two Electron Energy	1240.50428553	Eh
Potential Energy	-1436.75649230	Eh
Kinetic Energy	716.90804486	Eh
Virial Ratio	2.00410151
Dispersion correction	-0.012614164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.26770	12.63033	-3.63736
y	3.85769	-1.78569	2.07200
z	-0.31930	-0.66061	-0.97992
μ [Debye]			10.92791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.84844745	Eh
Final Single Point Energy	-719.86106161
CPCM Dielectric	-0.04676272	Eh
Nuclear Repulsion	994.87949813	Eh
Dispersion correction	-0.012614164	Eh

Report data

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