Tebupirimfos_CONF87_water

Title:	Tebupirimfos_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392751
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_CONF87_water
S	3.530955	-0.308017	1.637797
P	2.072446	0.134836	0.478758
O	2.121548	1.526362	-0.282764
O	0.687124	0.312593	1.306592
O	1.728919	-0.888677	-0.693148
N	-2.784893	-0.560677	1.236412
N	-2.255726	0.394812	-0.838993
C	-4.560422	-0.323505	-0.404837
C	-5.406613	0.631233	0.447344
C	-5.007445	-1.766726	-0.151070
C	-4.772134	0.005597	-1.879804
C	-3.111202	-0.158196	0.008101
C	3.334001	2.083701	-0.864533
C	-0.579635	0.168587	0.805033
C	-1.534494	-0.407100	1.626812
C	-0.998238	0.566605	-0.449412
C	3.761261	1.291048	-2.081026
C	3.013980	3.524701	-1.186605
C	1.894888	-2.318038	-0.572346
C	0.806124	-2.959478	0.250820
H	-5.326595	0.402805	1.510314
H	-6.458691	0.549692	0.167937
H	-5.103931	1.669866	0.300965
H	-4.932085	-2.039916	0.900612
H	-6.049448	-1.889453	-0.451696
H	-4.410986	-2.476100	-0.728014
H	-5.825209	-0.130904	-2.131646
H	-4.191857	-0.647891	-2.532330
H	-4.510386	1.036136	-2.117524
H	4.114587	2.041788	-0.100310
H	-1.272808	-0.739943	2.625704
H	-0.332329	1.037123	-1.162668
H	4.622446	1.777319	-2.539093
H	4.062367	0.274017	-1.829302
H	2.964977	1.247110	-2.825164
H	2.685969	4.069534	-0.301424
H	2.238455	3.598236	-1.950505
H	3.908318	4.016674	-1.567203
H	1.875127	-2.684907	-1.596552
H	2.881676	-2.529751	-0.157492
H	0.945616	-4.040685	0.230358
H	0.838347	-2.645220	1.294821
H	-0.183485	-2.743940	-0.151998

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	1.914873
P2	O4	1.623584
P2	O5	1.593409
P2	O3	1.587032
O3	C13	1.455721
O4	C14	1.370028
O5	C19	1.444026
N6	C12	1.333123
N6	C15	1.318899
N7	C16	1.327615
N7	C12	1.324849
C8	C12	1.515943
C8	C10	1.532029
C8	C11	1.525994
C8	C9	1.534202
C9	H22	1.091598
C9	H23	1.091697
C9	H21	1.090178
C10	H25	1.091425
C10	H26	1.091714
C10	H24	1.089196
C11	H27	1.091340
C11	H29	1.089511
C11	H28	1.090669
C13	C18	1.510836
C13	H30	1.093210
C13	C17	1.513508
C14	C16	1.381043
C14	C15	1.385096
C15	H31	1.084919
C16	H32	1.083308
C17	H33	1.089919
C17	H35	1.090752
C17	H34	1.090129
C18	H36	1.089945
C18	H37	1.091050
C18	H38	1.089373
C19	H40	1.091181
C19	H39	1.088109
C19	C20	1.508129
C20	H43	1.089975
C20	H41	1.090360
C20	H42	1.090750

Solvation input


CPCM Dielectric	-0.02233496Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18480904	Eh
Nuclear Repulsion	2015.35432371	Eh
Electronic Energy	-3599.53913275	Eh
One Electron Energy	-6179.42669684	Eh
Two Electron Energy	2579.88756409	Eh
Potential Energy	-3163.09572576	Eh
Kinetic Energy	1578.91091672	Eh
Virial Ratio	2.00334021
Dispersion correction	-0.021904921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.53732	18.88884	0.35152
y	-1.57036	1.32153	-0.24882
z	-15.26361	13.85428	-1.40932
μ [Debye]			3.74574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18480904	Eh
Final Single Point Energy	-1584.20671396
CPCM Dielectric	-0.02233496	Eh
Nuclear Repulsion	2015.35432371	Eh
Dispersion correction	-0.021904921	Eh

Report data

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