Tebupirimfos_CONF316_octanol

Title:	Tebupirimfos_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393013
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF316_octanol
S	1.495581	-0.739526	2.152456
P	1.931752	-0.260427	0.351709
O	2.348835	1.255373	0.186638
O	0.723035	-0.504493	-0.724145
O	3.095192	-1.042601	-0.393278
N	-2.828784	-0.957051	-0.780528
N	-2.373570	1.032235	0.373371
C	-4.704159	0.333944	0.067712
C	-5.236023	-0.803649	0.948025
C	-5.394648	0.284321	-1.299097
C	-5.010132	1.671487	0.734897
C	-3.212008	0.135129	-0.122088
C	2.692464	1.885539	-1.087278
C	-0.593498	-0.262174	-0.472829
C	-1.536305	-1.157689	-0.951567
C	-1.072862	0.843899	0.203061
C	1.833959	3.122418	-1.216359
C	4.173561	2.185773	-1.077076
C	3.230274	-2.479866	-0.301183
C	4.399267	-2.833624	0.579627
H	-5.053092	-1.780941	0.499941
H	-6.313804	-0.698478	1.087844
H	-4.772942	-0.795059	1.936785
H	-5.234543	-0.669547	-1.801580
H	-6.471244	0.420099	-1.179124
H	-5.035516	1.076460	-1.959606
H	-4.567702	1.748815	1.728262
H	-6.090460	1.784188	0.845527
H	-4.650552	2.515289	0.144165
H	2.463469	1.200917	-1.907991
H	-1.227388	-2.048330	-1.489767
H	-0.413196	1.601621	0.611535
H	2.068423	3.633577	-2.150624
H	0.772320	2.873874	-1.234922
H	2.014935	3.820087	-0.397272
H	4.435507	2.864275	-0.263753
H	4.455402	2.662921	-2.016242
H	4.767484	1.277208	-0.976799
H	2.309069	-2.929404	0.074375
H	3.378161	-2.832247	-1.320902
H	5.327803	-2.402790	0.205408
H	4.243215	-2.494183	1.603329
H	4.518385	-3.917600	0.600127

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.913758
P2	O4	1.636468
P2	O5	1.587575
P2	O3	1.580777
O3	C13	1.462208
O4	C14	1.362034
O5	C19	1.446534
N6	C12	1.331638
N6	C15	1.319095
N7	C16	1.325261
N7	C12	1.324106
C8	C10	1.532124
C8	C11	1.525705
C8	C12	1.517256
C8	C9	1.533606
C9	H21	1.090570
C9	H22	1.091889
C9	H23	1.091863
C10	H26	1.092123
C10	H25	1.091736
C10	H24	1.089948
C11	H27	1.090183
C11	H28	1.091810
C11	H29	1.090992
C13	H30	1.093031
C13	C18	1.511255
C13	C17	1.511146
C14	C15	1.385649
C14	C16	1.382033
C15	H31	1.085509
C16	H32	1.084506
C17	H33	1.090462
C17	H34	1.090503
C17	H35	1.091054
C18	H36	1.091089
C18	H38	1.090087
C18	H37	1.090476
C19	H40	1.088976
C19	H39	1.091672
C19	C20	1.505827
C20	H43	1.090694
C20	H42	1.089742
C20	H41	1.089879

Solvation input


CPCM Dielectric	-0.02188915Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19603785	Eh
Nuclear Repulsion	1995.39052329	Eh
Electronic Energy	-3579.58656114	Eh
One Electron Energy	-6139.62937717	Eh
Two Electron Energy	2560.04281603	Eh
Potential Energy	-3163.10581312	Eh
Kinetic Energy	1578.90977527	Eh
Virial Ratio	2.00334805
Dispersion correction	-0.020987575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.16691	11.52236	1.35545
y	6.29691	-6.38063	-0.08373
z	-7.55330	5.51447	-2.03883
μ [Debye]			6.22668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19603785	Eh
Final Single Point Energy	-1584.21702542
CPCM Dielectric	-0.02188915	Eh
Nuclear Repulsion	1995.39052329	Eh
Dispersion correction	-0.020987575	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License