Tebupirimfos_CONF127_water

Title:	Tebupirimfos_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392903
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_CONF127_water
S	1.870067	0.549594	1.761784
P	2.004054	0.131904	-0.107928
O	3.218993	0.670811	-0.959973
O	0.762261	0.681164	-1.019002
O	2.029617	-1.407779	-0.500021
N	-2.387145	-1.078141	-0.919100
N	-2.505926	0.777362	0.518197
C	-4.438486	-0.720241	0.329084
C	-4.381685	-2.108677	0.978248
C	-5.294101	-0.785399	-0.940721
C	-5.078030	0.260735	1.307477
C	-3.028292	-0.306616	-0.041677
C	3.836926	1.991669	-0.913864
C	-0.521868	0.343374	-0.678928
C	-1.144214	-0.760095	-1.234938
C	-1.260068	1.104055	0.203805
C	2.822485	3.114366	-0.881250
C	4.836703	2.061728	0.219451
C	2.096732	-2.491443	0.451298
C	0.719252	-2.956518	0.849030
H	-5.383198	-2.421200	1.279017
H	-3.752743	-2.106213	1.870812
H	-3.990668	-2.859834	0.292289
H	-5.335968	0.182686	-1.443584
H	-4.913860	-1.519240	-1.650668
H	-6.316358	-1.069718	-0.684944
H	-6.087386	-0.077903	1.547313
H	-5.158803	1.264388	0.889332
H	-4.523742	0.331247	2.243347
H	4.372644	2.030987	-1.862275
H	-0.630913	-1.387634	-1.955609
H	-0.845511	1.997768	0.656343
H	2.257395	3.135767	0.051667
H	3.356858	4.061172	-0.960277
H	2.126452	3.061543	-1.717653
H	4.348772	2.077209	1.193240
H	5.419135	2.977615	0.118700
H	5.531981	1.222759	0.189290
H	2.647393	-3.280886	-0.057145
H	2.676358	-2.185593	1.323073
H	0.141621	-3.290735	-0.012839
H	0.815334	-3.799787	1.533929
H	0.162268	-2.171305	1.360881

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	1.920479
P2	O4	1.635173
P2	O5	1.589029
P2	O3	1.578758
O3	C13	1.458984
O4	C14	1.370671
O5	C19	1.443551
N6	C15	1.321281
N6	C12	1.332738
N7	C16	1.325795
N7	C12	1.327152
C8	C12	1.515651
C8	C11	1.525970
C8	C9	1.533752
C8	C10	1.532556
C9	H23	1.089803
C9	H21	1.091403
C9	H22	1.091900
C10	H26	1.091452
C10	H25	1.089555
C10	H24	1.091702
C11	H29	1.089982
C11	H28	1.090270
C11	H27	1.091328
C13	H30	1.089965
C13	C17	1.513474
C13	C18	1.512900
C14	C16	1.379417
C14	C15	1.383512
C15	H31	1.084735
C16	H32	1.084145
C17	H33	1.090926
C17	H34	1.090065
C17	H35	1.089414
C18	H37	1.090058
C18	H36	1.089303
C18	H38	1.090041
C19	C20	1.507294
C19	H39	1.088560
C19	H40	1.090643
C20	H41	1.090035
C20	H43	1.090313
C20	H42	1.090606

Solvation input


CPCM Dielectric	-0.02117420Eh
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	-1584.18179271	Eh
Nuclear Repulsion	2032.86662908	Eh
Electronic Energy	-3617.04842180	Eh
One Electron Energy	-6215.03974466	Eh
Two Electron Energy	2597.99132286	Eh
Potential Energy	-3163.11376163	Eh
Kinetic Energy	1578.93196892	Eh
Virial Ratio	2.00332492
Dispersion correction	-0.022343724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.46908	15.59655	1.12747
y	-3.57640	3.48032	-0.09609
z	3.43949	-4.06332	-0.62383
μ [Debye]			3.28431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18179271	Eh
Final Single Point Energy	-1584.20413644
CPCM Dielectric	-0.0211742	Eh
Nuclear Repulsion	2032.86662908	Eh
Dispersion correction	-0.022343724	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License