Tebupirimfos_CONF146_water

Title:	Tebupirimfos_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392894
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_CONF146_water
S	2.139919	-0.222369	1.978198
P	2.093791	-0.429719	0.070979
O	2.002919	0.879599	-0.816359
O	0.833683	-1.300196	-0.497503
O	3.288333	-1.215139	-0.618979
N	-2.422019	-0.612695	0.922092
N	-2.279429	0.380705	-1.203408
C	-4.340451	0.645636	0.047520
C	-5.198915	0.026043	-1.061664
C	-4.302550	2.168232	-0.126079
C	-4.964727	0.316132	1.399956
C	-2.929642	0.103463	-0.072935
C	2.095002	2.240035	-0.301531
C	-0.440608	-0.814746	-0.340280
C	-1.183531	-1.072152	0.792557
C	-1.044891	-0.067765	-1.336536
C	2.853740	3.043183	-1.331223
C	0.700680	2.763955	-0.044110
C	4.009964	-2.277398	0.043582
C	3.195248	-3.539203	0.180325
H	-5.239955	-1.061270	-0.972415
H	-4.818187	0.268892	-2.053444
H	-6.221076	0.403192	-0.996047
H	-3.681755	2.640258	0.638092
H	-3.914143	2.457115	-1.101947
H	-5.309843	2.578332	-0.034506
H	-4.400165	0.743658	2.228978
H	-5.045214	-0.757964	1.566773
H	-5.973280	0.731104	1.440583
H	2.657849	2.216426	0.634130
H	-0.781542	-1.667012	1.605009
H	-0.523053	0.157773	-2.260307
H	2.319104	3.081034	-2.281372
H	2.974622	4.065370	-0.973341
H	3.847827	2.631136	-1.504576
H	0.111845	2.796109	-0.961947
H	0.762467	3.778636	0.350017
H	0.171513	2.154905	0.690150
H	4.884347	-2.443990	-0.581951
H	4.354389	-1.922830	1.016628
H	3.833388	-4.322465	0.590184
H	2.353547	-3.414889	0.862135
H	2.820190	-3.883083	-0.783087

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	1.919012
P2	O5	1.587406
P2	O4	1.633638
P2	O3	1.584279
O3	C13	1.457502
O4	C14	1.372661
O5	C19	1.445037
N6	C12	1.326892
N6	C15	1.327303
N7	C12	1.333270
N7	C16	1.320202
C8	C11	1.525574
C8	C10	1.532929
C8	C12	1.516194
C8	C9	1.533344
C9	H22	1.089751
C9	H21	1.091741
C9	H23	1.091494
C10	H25	1.089326
C10	H26	1.091424
C10	H24	1.091857
C11	H27	1.090315
C11	H29	1.091344
C11	H28	1.089949
C13	H30	1.092161
C13	C18	1.511586
C13	C17	1.510297
C14	C16	1.384075
C14	C15	1.378953
C15	H31	1.084219
C16	H32	1.084682
C17	H34	1.089751
C17	H35	1.089974
C17	H33	1.090895
C18	H36	1.090956
C18	H37	1.090290
C18	H38	1.090916
C19	H39	1.087929
C19	H40	1.091405
C19	C20	1.508182
C20	H41	1.090278
C20	H42	1.090312
C20	H43	1.089534

Solvation input


CPCM Dielectric	-0.02095745Eh
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	-1584.18579151	Eh
Nuclear Repulsion	2031.40343714	Eh
Electronic Energy	-3615.58922865	Eh
One Electron Energy	-6211.93318470	Eh
Two Electron Energy	2596.34395605	Eh
Potential Energy	-3163.11035387	Eh
Kinetic Energy	1578.92456235	Eh
Virial Ratio	2.00333216
Dispersion correction	-0.022083293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.54505	17.53255	0.98750
y	10.64570	-10.42075	0.22496
z	-2.98640	2.34359	-0.64281
μ [Debye]			3.04906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18579151	Eh
Final Single Point Energy	-1584.20787481
CPCM Dielectric	-0.02095745	Eh
Nuclear Repulsion	2031.40343714	Eh
Dispersion correction	-0.022083293	Eh

Report data

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