Tebupirimfos_CONF219_octanol

Title:	Tebupirimfos_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393040
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_CONF219_octanol
S	1.855142	0.226226	1.899648
P	1.939871	0.120989	-0.015296
O	3.174826	0.794859	-0.743113
O	0.718835	0.858216	-0.807903
O	1.896094	-1.322996	-0.675158
N	-2.558805	0.683479	0.690128
N	-2.450716	-0.847146	-1.088672
C	-4.519443	-0.664714	0.216228
C	-5.416527	0.572219	0.092904
C	-4.584394	-1.198850	1.652082
C	-5.013699	-1.742515	-0.743752
C	-3.089298	-0.259959	-0.086563
C	3.902395	1.936774	-0.209184
C	-0.570325	0.471426	-0.556067
C	-1.311108	1.048491	0.462767
C	-1.196331	-0.488537	-1.324963
C	5.246317	1.942323	-0.900246
C	3.115613	3.209464	-0.430704
C	2.091163	-2.553620	0.054093
C	0.774213	-3.128424	0.508837
H	-5.113977	1.361465	0.781264
H	-6.451147	0.308811	0.321168
H	-5.396267	0.982150	-0.919023
H	-4.269142	-0.448749	2.377661
H	-5.607354	-1.490747	1.897519
H	-3.950678	-2.078758	1.781222
H	-6.042684	-2.008259	-0.493983
H	-4.415755	-2.652619	-0.683817
H	-5.003547	-1.406431	-1.781218
H	4.044798	1.771875	0.862315
H	-0.886334	1.823762	1.091768
H	-0.683304	-0.968960	-2.151568
H	5.857126	2.749550	-0.495834
H	5.783326	1.007472	-0.736657
H	5.146022	2.103250	-1.974867
H	3.698692	4.060646	-0.077685
H	2.175125	3.212467	0.121897
H	2.898915	3.364841	-1.488604
H	2.592386	-3.221961	-0.644813
H	2.762685	-2.388489	0.898175
H	0.101325	-3.305663	-0.330602
H	0.955260	-4.086891	0.997615
H	0.275814	-2.477251	1.227142

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	1.919704
P2	O4	1.631765
P2	O5	1.588215
P2	O3	1.583961
O3	C13	1.455475
O4	C14	1.369292
O5	C19	1.443709
N6	C15	1.319725
N6	C12	1.332196
N7	C16	1.325864
N7	C12	1.325443
C8	C10	1.533361
C8	C11	1.525616
C8	C12	1.516847
C8	C9	1.532962
C9	H23	1.091994
C9	H22	1.091754
C9	H21	1.090085
C10	H25	1.091737
C10	H26	1.092022
C10	H24	1.090184
C11	H27	1.091703
C11	H28	1.090605
C11	H29	1.090592
C13	C18	1.512560
C13	H30	1.093426
C13	C17	1.511199
C14	C16	1.380077
C14	C15	1.385563
C15	H31	1.084952
C16	H32	1.085025
C17	H33	1.090070
C17	H34	1.090452
C17	H35	1.091223
C18	H36	1.090465
C18	H37	1.090823
C18	H38	1.090987
C19	C20	1.507166
C19	H39	1.089208
C19	H40	1.091185
C20	H41	1.090344
C20	H43	1.090133
C20	H42	1.091027

Solvation input


CPCM Dielectric	-0.01833429Eh
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	-1584.19614672	Eh
Nuclear Repulsion	2016.40849108	Eh
Electronic Energy	-3600.60463780	Eh
One Electron Energy	-6181.95476420	Eh
Two Electron Energy	2581.35012640	Eh
Potential Energy	-3163.11562345	Eh
Kinetic Energy	1578.91947673	Eh
Virial Ratio	2.00334195
Dispersion correction	-0.021409128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.76796	13.97383	1.20586
y	-3.65775	3.51613	-0.14163
z	0.16596	-0.63402	-0.46806
μ [Debye]			3.30750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19614672	Eh
Final Single Point Energy	-1584.21755585
CPCM Dielectric	-0.01833429	Eh
Nuclear Repulsion	2016.40849108	Eh
Dispersion correction	-0.021409128	Eh

Report data

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