Dinotefuran_S_CONF10_gas

Title:	Dinotefuran_S_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352910
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_CONF10_gas
O	-3.836737	0.832259	-0.492832
O	3.050997	1.886032	-0.054087
O	3.423577	0.066029	-1.107282
N	-0.096003	-1.146676	0.391003
N	1.662263	-1.791738	-0.937659
N	1.537876	0.363542	0.094019
N	2.725335	0.776596	-0.382433
C	-1.634604	0.812576	0.385409
C	-2.565033	1.665428	1.267865
C	-2.611394	0.160777	-0.616632
C	-0.856558	-0.212971	1.199228
C	-3.957395	1.190154	0.861140
C	1.086533	-0.851247	-0.181371
C	1.127018	-3.105283	-1.167850
H	-0.914031	1.445686	-0.132797
H	-2.439054	2.725088	1.047165
H	-2.375138	1.534223	2.335135
H	-2.278381	0.234308	-1.652733
H	-2.735759	-0.911894	-0.387086
H	-1.545869	-0.810715	1.801739
H	-0.178476	0.291687	1.885471
H	-4.266572	0.328787	1.473144
H	-4.728947	1.955068	0.952883
H	-0.534498	-2.018520	0.158687
H	2.551163	-1.511651	-1.330740
H	0.172494	-3.080711	-1.701442
H	0.998725	-3.671007	-0.241368
H	1.827026	-3.656299	-1.789209

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	1.405663
O1	C10	1.402740
O2	N7	1.201963
O3	N7	1.232012
N4	H24	1.003175
N4	C13	1.346581
N4	C11	1.450337
N5	C14	1.436967
N5	H25	1.011486
N5	C13	1.337146
N6	N7	1.344500
N6	C13	1.324863
C8	C11	1.522959
C8	C10	1.543712
C8	H15	1.090225
C8	C9	1.540059
C9	H16	1.089706
C9	H17	1.091943
C9	C12	1.526428
C10	H18	1.090784
C10	H19	1.103984
C11	H20	1.093374
C11	H21	1.088763
C12	H23	1.090322
C12	H22	1.100951
C14	H27	1.093102
C14	H28	1.086148
C14	H26	1.093819

Total SCF energy

	Value	Units
Total Energy	-719.82217228	Eh
Nuclear Repulsion	958.71243365	Eh
Electronic Energy	-1678.53460593	Eh
One Electron Energy	-2882.94276108	Eh
Two Electron Energy	1204.40815515	Eh
Potential Energy	-1436.78137450	Eh
Kinetic Energy	716.95920222	Eh
Virial Ratio	2.00399321
Dispersion correction	-0.010685369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.98312	13.49545	-1.48767
y	-7.19933	4.82763	-2.37170
z	3.20194	-2.84112	0.36082
μ [Debye]			7.17505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.82217228	Eh
Final Single Point Energy	-719.83285765
Nuclear Repulsion	958.71243365	Eh
Dispersion correction	-0.010685369	Eh

Report data

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