Dinotefuran_S_CONF16_octanol

Title:	Dinotefuran_S_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352899
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_CONF16_octanol
O	-3.905582	1.512426	0.821205
O	3.656609	-0.158760	0.332673
O	3.084680	1.897117	0.342937
N	-0.109942	-0.849761	-0.896264
N	1.829694	-1.902170	-0.300059
N	1.569875	0.481003	-0.209983
N	2.810805	0.723060	0.165105
C	-1.827452	0.583199	0.172191
C	-2.766375	-0.534540	0.620226
C	-2.811302	1.728188	-0.055838
C	-1.011195	0.271402	-1.071404
C	-3.798374	0.231691	1.429435
C	1.146775	-0.773401	-0.451342
C	1.303084	-3.219067	-0.569255
H	-1.149228	0.842566	0.991562
H	-2.274735	-1.310633	1.207239
H	-3.230702	-1.010953	-0.249001
H	-2.363647	2.705725	0.142902
H	-3.165311	1.734233	-1.095889
H	-0.442792	1.143534	-1.388735
H	-1.683468	0.010266	-1.891179
H	-4.779828	-0.249678	1.433061
H	-3.476419	0.334890	2.473357
H	-0.513269	-1.763147	-1.030178
H	2.780410	-1.806611	0.021934
H	0.461491	-3.466132	0.081313
H	2.091640	-3.941039	-0.380410
H	0.989959	-3.330649	-1.609349

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	1.418875
O1	C12	1.421872
O2	N7	1.233317
O3	N7	1.218623
N4	H24	1.007412
N4	C13	1.335337
N4	C11	1.449116
N5	H25	1.008302
N5	C14	1.443607
N5	C13	1.327925
N6	N7	1.318783
N6	C13	1.345659
C8	H15	1.094819
C8	C10	1.526747
C8	C9	1.526975
C8	C11	1.519875
C9	C12	1.518865
C9	H16	1.090236
C9	H17	1.094589
C10	H18	1.093376
C10	H19	1.098665
C11	H21	1.091867
C11	H20	1.088299
C12	H23	1.097305
C12	H22	1.093152
C14	H27	1.085692
C14	H28	1.091922
C14	H26	1.092043

Solvation input


CPCM Dielectric	-0.04324190Eh
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	-719.85230279	Eh
Nuclear Repulsion	950.81851025	Eh
Electronic Energy	-1670.67081304	Eh
One Electron Energy	-2867.03703523	Eh
Two Electron Energy	1196.36622218	Eh
Potential Energy	-1436.76057781	Eh
Kinetic Energy	716.90827502	Eh
Virial Ratio	2.00410656
Dispersion correction	-0.010497478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.42523	13.25926	-2.16597
y	-9.41516	5.30525	-4.10990
z	-1.59942	0.42129	-1.17812
μ [Debye]			12.18227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85230279	Eh
Final Single Point Energy	-719.86280027
CPCM Dielectric	-0.0432419	Eh
Nuclear Repulsion	950.81851025	Eh
Dispersion correction	-0.010497478	Eh

Report data

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