Tebupirimfos_CONF182_water

Title:	Tebupirimfos_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392880
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_CONF182_water
S	1.522728	0.208243	1.917657
P	1.759558	-0.028266	0.028231
O	3.032197	0.613818	-0.660649
O	0.587465	0.609829	-0.903034
O	1.783783	-1.518292	-0.520859
N	-2.740029	0.943507	0.451481
N	-2.684645	-0.921357	-0.977984
C	-4.780098	-0.337043	0.157314
C	-5.578548	0.920528	-0.204108
C	-4.921027	-0.617419	1.658306
C	-5.339888	-1.521268	-0.625054
C	-3.314800	-0.098863	-0.149370
C	3.557095	1.920800	-0.283516
C	-0.732712	0.353254	-0.630510
C	-1.460855	1.169987	0.215996
C	-1.398246	-0.701187	-1.217723
C	4.770274	1.713097	0.593763
C	3.864426	2.657762	-1.565952
C	2.359744	-2.613078	0.224245
C	3.866213	-2.551084	0.271014
H	-5.485892	1.160542	-1.265192
H	-5.252474	1.788610	0.367825
H	-6.637280	0.761994	0.008318
H	-4.353653	-1.502465	1.952904
H	-4.574849	0.221573	2.261760
H	-5.968427	-0.796265	1.907686
H	-6.393681	-1.652233	-0.373348
H	-4.827147	-2.453278	-0.386947
H	-5.276447	-1.369325	-1.702933
H	2.789756	2.464500	0.273822
H	-1.001307	2.025126	0.699177
H	-0.893428	-1.375142	-1.901391
H	4.511623	1.185363	1.511856
H	5.543291	1.148095	0.070666
H	5.189776	2.679878	0.872438
H	4.630534	2.141699	-2.146704
H	4.236578	3.654762	-1.331449
H	2.973319	2.770220	-2.183518
H	1.933466	-2.626519	1.228925
H	2.021940	-3.506970	-0.296240
H	4.228096	-1.703072	0.853771
H	4.238501	-3.457749	0.748476
H	4.297569	-2.498337	-0.728382

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	1.918842
P2	O4	1.627336
P2	O3	1.583173
P2	O5	1.588164
O3	C13	1.458063
O4	C14	1.372213
O5	C19	1.444115
N6	C15	1.320240
N6	C12	1.333386
N7	C16	1.326941
N7	C12	1.326723
C8	C12	1.515877
C8	C9	1.532851
C8	C10	1.533443
C8	C11	1.525730
C9	H21	1.091829
C9	H23	1.091408
C9	H22	1.089494
C10	H24	1.091791
C10	H26	1.091432
C10	H25	1.089910
C11	H28	1.090065
C11	H29	1.090383
C11	H27	1.091324
C13	C18	1.510698
C13	C17	1.511477
C13	H30	1.093181
C14	C15	1.383408
C14	C16	1.378260
C15	H31	1.084394
C16	H32	1.084647
C17	H34	1.091060
C17	H35	1.090095
C17	H33	1.090091
C18	H37	1.089724
C18	H36	1.091107
C18	H38	1.090003
C19	C20	1.508469
C19	H40	1.088145
C19	H39	1.091456
C20	H41	1.090729
C20	H42	1.090234
C20	H43	1.089790

Solvation input


CPCM Dielectric	-0.02163121Eh
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	-1584.18649224	Eh
Nuclear Repulsion	1995.78675824	Eh
Electronic Energy	-3579.97325048	Eh
One Electron Energy	-6140.88142082	Eh
Two Electron Energy	2560.90817034	Eh
Potential Energy	-3163.12123736	Eh
Kinetic Energy	1578.93474512	Eh
Virial Ratio	2.00332613
Dispersion correction	-0.020702343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.40301	6.98383	1.58082
y	-1.12613	1.09450	-0.03164
z	0.07923	-0.62003	-0.54080
μ [Debye]			4.24750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18649224	Eh
Final Single Point Energy	-1584.20719458
CPCM Dielectric	-0.02163121	Eh
Nuclear Repulsion	1995.78675824	Eh
Dispersion correction	-0.020702343	Eh

Report data

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