Tebupirimfos_CONF29_water

Title:	Tebupirimfos_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392850
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_CONF29_water
S	1.766140	0.093664	1.823069
P	1.934317	-0.269283	-0.054899
O	1.897124	0.922736	-1.095756
O	0.733348	-1.183415	-0.675234
O	3.200693	-1.108687	-0.517276
N	-2.549230	-0.907281	0.808911
N	-2.479918	0.400956	-1.142716
C	-4.536338	0.371502	0.145373
C	-4.551701	1.896703	0.302425
C	-5.151967	-0.260833	1.389663
C	-5.368223	-0.025740	-1.079137
C	-3.103614	-0.078010	-0.066903
C	2.531348	2.230686	-0.974515
C	-0.569447	-0.801992	-0.468272
C	-1.287963	-1.267185	0.613325
C	-1.223020	0.046407	-1.344086
C	1.669075	3.157051	-0.145660
C	3.959422	2.134955	-0.482771
C	3.844482	-2.087750	0.326367
C	3.032963	-3.350928	0.466608
H	-4.163638	2.400295	-0.582507
H	-3.956738	2.214378	1.160936
H	-5.574173	2.244040	0.461202
H	-6.181181	0.085603	1.497687
H	-5.175740	-1.349054	1.329529
H	-4.616565	0.013064	2.298880
H	-6.405317	0.284873	-0.940803
H	-5.363089	-1.107129	-1.229390
H	-5.000104	0.443857	-1.990681
H	2.538695	2.583204	-2.005998
H	-0.842864	-1.949775	1.328559
H	-0.726206	0.435560	-2.226105
H	1.663436	2.877961	0.907093
H	2.062445	4.170755	-0.224331
H	0.641251	3.172058	-0.509008
H	4.020109	1.801078	0.553746
H	4.410688	3.125950	-0.533898
H	4.557768	1.470035	-1.105092
H	4.796118	-2.286275	-0.162587
H	4.051419	-1.640532	1.300120
H	2.792044	-3.783787	-0.503985
H	3.618895	-4.082734	1.022997
H	2.107251	-3.185147	1.018239

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	1.920098
P2	O4	1.631802
P2	O5	1.588112
P2	O3	1.582933
O3	C13	1.458654
O4	C14	1.373168
O5	C19	1.443871
N6	C12	1.327434
N6	C15	1.326114
N7	C16	1.321381
N7	C12	1.332583
C8	C9	1.533343
C8	C12	1.516516
C8	C11	1.532729
C8	C10	1.525485
C9	H22	1.091760
C9	H23	1.091468
C9	H21	1.089634
C10	H26	1.090115
C10	H25	1.090140
C10	H24	1.091315
C11	H28	1.091790
C11	H29	1.089470
C11	H27	1.091412
C13	C18	1.513397
C13	H30	1.090083
C13	C17	1.512834
C14	C16	1.383470
C14	C15	1.379319
C15	H31	1.084252
C16	H32	1.084538
C17	H35	1.090261
C17	H34	1.090195
C17	H33	1.089134
C18	H36	1.090653
C18	H37	1.090104
C18	H38	1.089688
C19	H40	1.091339
C19	C20	1.507929
C19	H39	1.088163
C20	H42	1.090149
C20	H43	1.090286
C20	H41	1.089706

Solvation input


CPCM Dielectric	-0.02128262Eh
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	-1584.18212023	Eh
Nuclear Repulsion	2025.24329521	Eh
Electronic Energy	-3609.42541544	Eh
One Electron Energy	-6199.99166300	Eh
Two Electron Energy	2590.56624757	Eh
Potential Energy	-3163.11348475	Eh
Kinetic Energy	1578.93136452	Eh
Virial Ratio	2.00332551
Dispersion correction	-0.021567080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76146	13.34040	1.57894
y	7.84038	-7.64758	0.19280
z	0.73873	-1.46842	-0.72970
μ [Debye]			4.44829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18212023	Eh
Final Single Point Energy	-1584.20368731
CPCM Dielectric	-0.02128262	Eh
Nuclear Repulsion	2025.24329521	Eh
Dispersion correction	-0.021567080	Eh

Report data

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