Dinotefuran_S_CONF3_water

Title:	Dinotefuran_S_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352888
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_CONF3_water
O	-3.766174	1.374072	0.926742
O	2.814349	1.023670	1.728888
O	3.548015	0.230086	-0.110432
N	-0.137048	-1.342236	-0.527560
N	1.903285	-1.181668	-1.539326
N	1.434431	-0.139263	0.567019
N	2.634000	0.372601	0.708690
C	-2.248237	-0.122675	-0.108920
C	-1.780212	1.332544	-0.298604
C	-3.413548	0.005246	0.888983
C	-1.182177	-1.061148	0.437739
C	-2.553420	2.090191	0.773305
C	1.111153	-0.875051	-0.520191
C	1.499986	-1.968858	-2.682339
H	-2.615126	-0.526663	-1.055180
H	-2.042437	1.696588	-1.292256
H	-0.703113	1.452339	-0.180972
H	-4.290335	-0.574696	0.598887
H	-3.101946	-0.337800	1.886230
H	-1.641072	-2.013678	0.710616
H	-0.736334	-0.651922	1.340513
H	-1.992861	2.109690	1.717477
H	-2.788317	3.119738	0.500989
H	-0.433177	-1.871776	-1.333949
H	2.843252	-0.819781	-1.493097
H	0.674099	-1.506193	-3.224838
H	1.215065	-2.983283	-2.400345
H	2.347370	-2.034663	-3.356705

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	1.414021
O1	C12	1.416736
O2	N7	1.223610
O3	N7	1.235595
N4	H24	1.009142
N4	C13	1.332787
N4	C11	1.450209
N5	H25	1.008284
N5	C13	1.326696
N5	C14	1.445267
N6	N7	1.311885
N6	C13	1.352005
C8	C10	1.539521
C8	C11	1.521858
C8	H15	1.092347
C8	C9	1.540354
C9	H17	1.090106
C9	C12	1.523440
C9	H16	1.090245
C10	H18	1.090525
C10	H19	1.099672
C11	H20	1.091952
C11	H21	1.086850
C12	H22	1.098211
C12	H23	1.090550
C14	H27	1.090761
C14	H28	1.084970
C14	H26	1.091079

Solvation input


CPCM Dielectric	-0.05288220Eh
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	-719.84992274	Eh
Nuclear Repulsion	959.52628405	Eh
Electronic Energy	-1679.37620679	Eh
One Electron Energy	-2884.57193058	Eh
Two Electron Energy	1205.19572379	Eh
Potential Energy	-1436.76085050	Eh
Kinetic Energy	716.91092776	Eh
Virial Ratio	2.00409953
Dispersion correction	-0.010747203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.83129	10.90171	-1.92957
y	-4.46496	1.46166	-3.00330
z	-7.33244	3.95132	-3.38112
μ [Debye]			12.49755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.84992274	Eh
Final Single Point Energy	-719.86066994
CPCM Dielectric	-0.0528822	Eh
Nuclear Repulsion	959.52628405	Eh
Dispersion correction	-0.010747203	Eh

Report data

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