Tebupirimfos_CONF400_water

Title:	Tebupirimfos_CONF400_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392808
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_CONF400_water
S	3.493740	-0.112107	1.767620
P	1.930280	-0.011360	0.667917
O	1.742954	1.242042	-0.285614
O	0.587015	0.098074	1.579411
O	1.640689	-1.221683	-0.327084
N	-2.580335	-1.137915	0.360195
N	-2.514808	1.193273	0.070257
C	-4.525226	-0.042258	-0.597565
C	-5.481567	-0.389617	0.551035
C	-4.604633	-1.129359	-1.673022
C	-4.946112	1.290141	-1.211059
C	-3.119073	0.016016	-0.032983
C	2.826191	1.886248	-1.016565
C	-0.662833	0.072909	1.003415
C	-1.362097	-1.112886	0.870385
C	-1.293099	1.226295	0.585344
C	3.320733	1.001427	-2.139982
C	2.267354	3.200643	-1.510053
C	1.953393	-2.594003	0.003043
C	3.237673	-3.015948	-0.663207
H	-6.508645	-0.428840	0.183505
H	-5.440632	0.360344	1.343376
H	-5.249356	-1.359611	0.991047
H	-3.912617	-0.930226	-2.493630
H	-4.379347	-2.117119	-1.273659
H	-5.612149	-1.162099	-2.091119
H	-4.290204	1.590149	-2.029297
H	-4.960852	2.097230	-0.479419
H	-5.954888	1.195741	-1.616635
H	3.636292	2.073753	-0.307022
H	-0.931367	-2.054162	1.196100
H	-0.814844	2.195298	0.675848
H	3.792253	0.088809	-1.774108
H	2.509971	0.730602	-2.817414
H	4.071599	1.542982	-2.715491
H	1.906882	3.816941	-0.686475
H	1.449648	3.046170	-2.215580
H	3.052117	3.756571	-2.022234
H	2.009434	-2.724230	1.085136
H	1.108995	-3.179844	-0.357080
H	4.089671	-2.455118	-0.280079
H	3.413693	-4.073124	-0.462870
H	3.187607	-2.884781	-1.744118

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	1.914133
P2	O4	1.627009
P2	O5	1.593352
P2	O3	1.585979
O3	C13	1.456947
O4	C14	1.376417
O5	C19	1.445694
N6	C15	1.320994
N6	C12	1.332811
N7	C16	1.326265
N7	C12	1.327301
C8	C11	1.526043
C8	C12	1.516382
C8	C10	1.531242
C8	C9	1.534447
C9	H23	1.090147
C9	H21	1.091561
C9	H22	1.091752
C10	H24	1.091759
C10	H25	1.088997
C10	H26	1.091314
C11	H27	1.090749
C11	H28	1.089453
C11	H29	1.091344
C13	C18	1.511113
C13	H30	1.093102
C13	C17	1.513124
C14	C16	1.379245
C14	C15	1.383032
C15	H31	1.085182
C16	H32	1.084383
C17	H33	1.090443
C17	H35	1.090088
C17	H34	1.090686
C18	H36	1.089974
C18	H38	1.089605
C18	H37	1.090996
C19	H39	1.091341
C19	H40	1.088993
C19	C20	1.507084
C20	H41	1.089595
C20	H43	1.089991
C20	H42	1.090293

Solvation input


CPCM Dielectric	-0.02385826Eh
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	-1584.18568933	Eh
Nuclear Repulsion	2011.16296289	Eh
Electronic Energy	-3595.34865221	Eh
One Electron Energy	-6171.18488227	Eh
Two Electron Energy	2575.83623005	Eh
Potential Energy	-3163.09561882	Eh
Kinetic Energy	1578.90992949	Eh
Virial Ratio	2.00334139
Dispersion correction	-0.021427498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84590	15.13626	0.29035
y	-0.98475	0.54953	-0.43522
z	-19.86292	18.47155	-1.39137
μ [Debye]			3.77835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18568933	Eh
Final Single Point Energy	-1584.20711682
CPCM Dielectric	-0.02385826	Eh
Nuclear Repulsion	2011.16296289	Eh
Dispersion correction	-0.021427498	Eh

Report data

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