Dinotefuran_S_CONF8_water

Title:	Dinotefuran_S_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352884
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_CONF8_water
O	-3.990338	1.078282	0.091405
O	3.104849	1.955339	0.164519
O	3.672106	-0.098990	0.278869
N	-0.131129	-0.865968	-0.783164
N	1.814812	-1.874270	-0.131669
N	1.573228	0.509573	-0.251069
N	2.817951	0.769381	0.076480
C	-1.686959	0.693160	0.385398
C	-2.486539	-0.425707	1.084998
C	-2.754108	1.765037	0.131178
C	-1.057642	0.240197	-0.928530
C	-3.917568	0.113619	1.125246
C	1.133296	-0.761491	-0.368494
C	1.264258	-3.204811	-0.254617
H	-0.902718	1.087188	1.033161
H	-2.111881	-0.640041	2.084897
H	-2.441811	-1.359488	0.520605
H	-2.748352	2.507721	0.939024
H	-2.619955	2.297750	-0.812868
H	-0.550463	1.072345	-1.411786
H	-1.836632	-0.098648	-1.612740
H	-4.675283	-0.649438	0.945029
H	-4.128267	0.576218	2.097966
H	-0.543058	-1.786196	-0.803367
H	2.780561	-1.758553	0.133468
H	0.941475	-3.420948	-1.274112
H	0.423787	-3.360944	0.423555
H	2.041864	-3.914295	0.008091

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	1.414736
O1	C12	1.415873
O2	N7	1.223339
O3	N7	1.234751
N4	C13	1.334780
N4	H24	1.008421
N4	C11	1.450227
N5	H25	1.008146
N5	C14	1.445187
N5	C13	1.326208
N6	N7	1.313059
N6	C13	1.350160
C8	H15	1.090820
C8	C10	1.533739
C8	C11	1.525655
C8	C9	1.542930
C9	H16	1.089085
C9	C12	1.529816
C9	H17	1.092011
C10	H19	1.092247
C10	H18	1.097373
C11	H20	1.087767
C11	H21	1.090773
C12	H23	1.097532
C12	H22	1.090351
C14	H26	1.090997
C14	H28	1.084921
C14	H27	1.091186

Solvation input


CPCM Dielectric	-0.05201778Eh
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	-719.85072172	Eh
Nuclear Repulsion	956.38475612	Eh
Electronic Energy	-1676.23547783	Eh
One Electron Energy	-2878.22212097	Eh
Two Electron Energy	1201.98664313	Eh
Potential Energy	-1436.76133574	Eh
Kinetic Energy	716.91061402	Eh
Virial Ratio	2.00410108
Dispersion correction	-0.010659460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.21897	12.84224	-2.37673
y	-8.69622	4.71474	-3.98148
z	1.49915	-1.59651	-0.09735
μ [Debye]			11.78870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85072172	Eh
Final Single Point Energy	-719.86138118
CPCM Dielectric	-0.05201778	Eh
Nuclear Repulsion	956.38475612	Eh
Dispersion correction	-0.010659460	Eh

Report data

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