Dinotefuran_S_CONF12_water

Title:	Dinotefuran_S_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352892
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_CONF12_water
O	-2.949733	0.027632	-1.355838
O	3.157869	1.507355	-1.323801
O	3.277610	-0.588053	-0.940058
N	-0.100292	-0.056617	1.192132
N	1.364742	-1.651422	0.470041
N	1.605371	0.662075	-0.106424
N	2.705265	0.497238	-0.802960
C	-2.073804	1.278943	0.471077
C	-3.119095	0.254471	0.955048
C	-1.936421	0.963463	-1.030472
C	-0.751106	1.237614	1.232480
C	-3.195747	-0.741402	-0.192793
C	0.991008	-0.378450	0.494806
C	0.634730	-2.723353	1.107595
H	-2.460612	2.290797	0.604601
H	-4.084596	0.740365	1.099094
H	-2.854785	-0.221304	1.901036
H	-2.074320	1.846971	-1.655171
H	-0.947525	0.550140	-1.263381
H	-0.937006	1.487234	2.277651
H	-0.068329	1.987456	0.845437
H	-2.444522	-1.534706	-0.077780
H	-4.171337	-1.218916	-0.292556
H	-0.598289	-0.806830	1.648198
H	2.210445	-1.863299	-0.035253
H	1.154968	-3.652715	0.901271
H	-0.380666	-2.810743	0.716586
H	0.588047	-2.598036	2.190414

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	1.415842
O1	C10	1.417196
O2	N7	1.223300
O3	N7	1.234598
N4	H24	1.009365
N4	C13	1.334457
N4	C11	1.449214
N5	H25	1.007684
N5	C14	1.445140
N5	C13	1.326932
N6	C13	1.349671
N6	N7	1.312288
C8	H15	1.091466
C8	C10	1.540471
C8	C11	1.526752
C8	C9	1.541559
C9	H16	1.090429
C9	C12	1.521571
C9	H17	1.091382
C10	H18	1.090803
C10	H19	1.096813
C11	H20	1.090528
C11	H21	1.085472
C12	H22	1.098589
C12	H23	1.090756
C14	H26	1.084864
C14	H28	1.091046
C14	H27	1.091583

Solvation input


CPCM Dielectric	-0.05487876Eh
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	-719.84866779	Eh
Nuclear Repulsion	979.03872273	Eh
Electronic Energy	-1698.88739053	Eh
One Electron Energy	-2923.27825465	Eh
Two Electron Energy	1224.39086412	Eh
Potential Energy	-1436.75866347	Eh
Kinetic Energy	716.90999568	Eh
Virial Ratio	2.00409908
Dispersion correction	-0.011842642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.13631	13.06402	-3.07229
y	-5.45392	3.06104	-2.39288
z	8.39028	-4.96754	3.42275
μ [Debye]			13.17820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.84866779	Eh
Final Single Point Energy	-719.86051044
CPCM Dielectric	-0.05487876	Eh
Nuclear Repulsion	979.03872273	Eh
Dispersion correction	-0.011842642	Eh

Report data

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