Tebupirimfos_CONF27_water

Title:	Tebupirimfos_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392853
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_CONF27_water
S	1.677750	0.533643	1.708995
P	1.822476	-0.058824	-0.111993
O	3.067243	0.368046	-0.989116
O	0.610726	0.414166	-1.094779
O	1.775314	-1.632206	-0.346395
N	-2.652778	1.012454	0.344016
N	-2.664769	-1.066993	-0.750548
C	-4.703624	-0.337107	0.345849
C	-4.806213	-1.647885	1.134720
C	-5.541597	-0.446659	-0.933683
C	-5.253575	0.799699	1.202802
C	-3.254038	-0.108083	-0.036581
C	3.750239	1.657934	-1.005905
C	-0.696773	0.230825	-0.718168
C	-1.380762	1.183335	0.008966
C	-1.397632	-0.903566	-1.087420
C	2.788388	2.825369	-1.060078
C	4.732930	1.746477	0.141324
C	2.334059	-2.569752	0.599535
C	3.841274	-2.518305	0.645164
H	-5.842969	-1.826166	1.425516
H	-4.207814	-1.612043	2.047200
H	-4.474754	-2.503132	0.546823
H	-5.477825	0.464671	-1.531354
H	-5.225412	-1.282936	-1.556734
H	-6.590933	-0.602237	-0.676959
H	-6.292731	0.585664	1.458209
H	-5.234291	1.756973	0.682133
H	-4.702868	0.913802	2.136756
H	4.303056	1.615662	-1.944271
H	-0.900643	2.105734	0.316081
H	-0.928457	-1.685444	-1.674995
H	2.216818	2.933684	-0.137471
H	3.364583	3.740332	-1.196961
H	2.097486	2.745375	-1.898737
H	4.229160	1.819233	1.104366
H	5.344560	2.639694	0.012447
H	5.402624	0.886383	0.159486
H	1.903602	-2.382280	1.584945
H	1.985866	-3.542524	0.259023
H	4.208619	-1.574141	1.049381
H	4.198323	-3.313714	1.299554
H	4.279645	-2.672783	-0.340422

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	1.920406
P2	O4	1.630315
P2	O5	1.591446
P2	O3	1.581457
O3	C13	1.459649
O4	C14	1.372954
O5	C19	1.444289
N6	C15	1.326455
N6	C12	1.327392
N7	C16	1.321298
N7	C12	1.332852
C8	C11	1.526153
C8	C12	1.516576
C8	C9	1.533291
C8	C10	1.533428
C9	H23	1.089466
C9	H21	1.091425
C9	H22	1.091781
C10	H26	1.091429
C10	H25	1.089736
C10	H24	1.091696
C11	H28	1.089881
C11	H27	1.091279
C11	H29	1.090215
C13	H30	1.089919
C13	C17	1.513604
C13	C18	1.513161
C14	C15	1.379797
C14	C16	1.383616
C15	H31	1.084276
C16	H32	1.084759
C17	H33	1.090701
C17	H34	1.089906
C17	H35	1.089538
C18	H37	1.090201
C18	H36	1.089278
C18	H38	1.090221
C19	H39	1.091546
C19	C20	1.508783
C19	H40	1.087875
C20	H42	1.090131
C20	H41	1.090770
C20	H43	1.089685

Solvation input


CPCM Dielectric	-0.02142215Eh
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	-1584.18227458	Eh
Nuclear Repulsion	2012.50948435	Eh
Electronic Energy	-3596.69175893	Eh
One Electron Energy	-6174.49640388	Eh
Two Electron Energy	2577.80464495	Eh
Potential Energy	-3163.09749326	Eh
Kinetic Energy	1578.91521868	Eh
Virial Ratio	2.00333587
Dispersion correction	-0.021422231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.67227	9.30000	1.62773
y	-0.65683	0.51060	-0.14623
z	2.89620	-3.56410	-0.66790
μ [Debye]			4.48755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18227458	Eh
Final Single Point Energy	-1584.20369681
CPCM Dielectric	-0.02142215	Eh
Nuclear Repulsion	2012.50948435	Eh
Dispersion correction	-0.021422231	Eh

Report data

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