Tebupirimfos_CONF142_water

Title:	Tebupirimfos_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392897
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_CONF142_water
S	1.599158	-0.741362	1.750614
P	1.789379	-0.386088	-0.124256
O	2.061489	1.112673	-0.573817
O	0.480869	-0.702757	-1.035683
O	2.879353	-1.210115	-0.929014
N	-2.466347	0.929665	0.319131
N	-3.083722	-1.015186	-0.839307
C	-4.825178	0.376018	0.189043
C	-5.148866	1.809022	-0.245357
C	-5.016661	0.244674	1.704740
C	-5.777786	-0.582142	-0.519187
C	-3.376520	0.073285	-0.138267
C	3.161741	1.876609	0.006473
C	-0.805502	-0.411830	-0.678891
C	-1.192857	0.700056	0.051519
C	-1.808749	-1.260615	-1.101948
C	3.924556	2.499963	-1.139042
C	2.584113	2.891996	0.965435
C	3.524502	-2.404286	-0.430650
C	4.845203	-2.067384	0.210839
H	-6.193147	2.037340	-0.025716
H	-4.998611	1.942334	-1.318595
H	-4.532329	2.541233	0.274458
H	-4.377204	0.935363	2.254652
H	-6.051683	0.465810	1.972047
H	-4.794348	-0.767755	2.047358
H	-5.623417	-1.618051	-0.218238
H	-5.679266	-0.529487	-1.604057
H	-6.806612	-0.317180	-0.269638
H	3.824950	1.196587	0.551016
H	-0.479358	1.430517	0.415954
H	-1.575009	-2.151740	-1.674947
H	4.763208	3.074962	-0.746552
H	4.325938	1.740594	-1.810303
H	3.292687	3.177890	-1.714543
H	3.388856	3.489541	1.393746
H	2.054968	2.407726	1.785871
H	1.896110	3.567967	0.456003
H	2.866994	-2.922872	0.268322
H	3.658511	-3.042870	-1.302046
H	4.712975	-1.452833	1.101446
H	5.340629	-2.990760	0.512174
H	5.505068	-1.544781	-0.481731

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	1.917692
P2	O4	1.625785
P2	O3	1.588217
P2	O5	1.585780
O3	C13	1.459757
O4	C14	1.366268
O5	C19	1.445901
N6	C15	1.321406
N6	C12	1.330795
N7	C16	1.324678
N7	C12	1.327387
C8	C10	1.533380
C8	C9	1.531985
C8	C11	1.525491
C8	C12	1.515714
C9	H23	1.089247
C9	H22	1.091874
C9	H21	1.091281
C10	H24	1.090119
C10	H25	1.091616
C10	H26	1.091706
C11	H29	1.091312
C11	H27	1.089728
C11	H28	1.090606
C13	C17	1.510848
C13	C18	1.511381
C13	H30	1.094899
C14	C16	1.380550
C14	C15	1.385580
C15	H31	1.084190
C16	H32	1.084927
C17	H33	1.089958
C17	H34	1.090110
C17	H35	1.090892
C18	H38	1.090782
C18	H36	1.090010
C18	H37	1.089783
C19	C20	1.506407
C19	H40	1.088613
C19	H39	1.090784
C20	H41	1.090109
C20	H42	1.090355
C20	H43	1.090041

Solvation input


CPCM Dielectric	-0.02235662Eh
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	-1584.18470430	Eh
Nuclear Repulsion	1988.89670437	Eh
Electronic Energy	-3573.08140867	Eh
One Electron Energy	-6126.97822770	Eh
Two Electron Energy	2553.89681903	Eh
Potential Energy	-3163.10606911	Eh
Kinetic Energy	1578.92136481	Eh
Virial Ratio	2.00333350
Dispersion correction	-0.020646532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15899	8.24977	2.09078
y	9.97284	-9.84721	0.12562
z	2.24337	-2.75305	-0.50968
μ [Debye]			5.47929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1847043	Eh
Final Single Point Energy	-1584.20535083
CPCM Dielectric	-0.02235662	Eh
Nuclear Repulsion	1988.89670437	Eh
Dispersion correction	-0.020646532	Eh

Report data

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