Dinotefuran_R_CONF17_water

Title:	Dinotefuran_R_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352916
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_CONF17_water
O	-3.799170	-1.531180	0.949205
O	3.658905	0.140562	0.288892
O	3.126772	-1.922298	0.165896
N	-0.098964	0.841973	-0.971031
N	1.819461	1.883698	-0.290092
N	1.594775	-0.503045	-0.330640
N	2.827917	-0.741334	0.051064
C	-1.796017	-0.561334	0.164110
C	-2.745601	0.551085	0.601205
C	-2.766399	-1.723346	-0.007119
C	-1.016584	-0.272677	-1.106823
C	-3.741275	-0.203181	1.466709
C	1.150459	0.760223	-0.508213
C	1.275091	3.207881	-0.486917
H	-1.095876	-0.787161	0.974918
H	-3.239699	0.986962	-0.271976
H	-2.255651	1.356577	1.147530
H	-3.186276	-1.727487	-1.022059
H	-2.292585	-2.693776	0.157985
H	-1.710647	-0.015292	-1.908320
H	-0.466515	-1.152195	-1.432353
H	-3.412608	-0.228674	2.511409
H	-4.739527	0.240784	1.444209
H	-0.519755	1.757320	-1.026012
H	2.771586	1.778810	0.025045
H	2.046427	3.927177	-0.232368
H	0.415207	3.394629	0.158280
H	0.983401	3.379331	-1.524008

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	1.420598
O1	C12	1.426444
O2	N7	1.234846
O3	N7	1.223592
N4	H24	1.008934
N4	C13	1.334894
N4	C11	1.450142
N5	C14	1.445178
N5	H25	1.008392
N5	C13	1.325646
N6	N7	1.312676
N6	C13	1.350850
C8	H15	1.094808
C8	C10	1.523559
C8	C11	1.518588
C8	C9	1.526512
C9	H17	1.089651
C9	H16	1.093877
C9	C12	1.519665
C10	H19	1.092471
C10	H18	1.098370
C11	H20	1.091040
C11	H21	1.087243
C12	H22	1.095477
C12	H23	1.092757
C14	H26	1.084961
C14	H28	1.090888
C14	H27	1.091125

Solvation input


CPCM Dielectric	-0.05437883Eh
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	-719.85097136	Eh
Nuclear Repulsion	951.82060080	Eh
Electronic Energy	-1671.67157216	Eh
One Electron Energy	-2868.95958316	Eh
Two Electron Energy	1197.28801100	Eh
Potential Energy	-1436.76056747	Eh
Kinetic Energy	716.90959611	Eh
Virial Ratio	2.00410285
Dispersion correction	-0.010547922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.67042	13.23645	-2.43397
y	9.59889	-5.17642	4.42247
z	-1.01208	-0.09725	-1.10934
μ [Debye]			13.13720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85097136	Eh
Final Single Point Energy	-719.86151928
CPCM Dielectric	-0.05437883	Eh
Nuclear Repulsion	951.8206008	Eh
Dispersion correction	-0.010547922	Eh

Report data

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