Tebupirimfos_CONF362_water

Title:	Tebupirimfos_CONF362_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392824
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_CONF362_water
S	1.870134	0.479089	2.357091
P	1.965084	-0.281995	0.603139
O	1.873646	0.719737	-0.628424
O	0.770530	-1.312808	0.196704
O	3.235955	-1.203933	0.401596
N	-2.622384	-0.452717	1.095170
N	-2.303621	-0.028003	-1.194396
C	-4.493933	0.405339	-0.238290
C	-5.228201	-0.613003	-1.119615
C	-4.531601	1.781371	-0.911327
C	-5.200176	0.494894	1.111467
C	-3.053381	-0.045349	-0.092074
C	2.344930	2.093499	-0.602113
C	-0.522246	-0.861426	0.104566
C	-1.363547	-0.858366	1.197206
C	-1.047887	-0.427325	-1.099804
C	3.856425	2.125663	-0.647757
C	1.697817	2.774610	-1.785145
C	3.553335	-1.890830	-0.837008
C	3.210434	-3.355833	-0.741815
H	-5.207082	-1.611178	-0.677963
H	-4.791687	-0.675359	-2.116512
H	-6.274266	-0.322103	-1.232330
H	-4.095674	1.759179	-1.909195
H	-5.565106	2.118378	-1.007869
H	-3.993618	2.527529	-0.323364
H	-4.710286	1.199247	1.784612
H	-5.254207	-0.469559	1.615750
H	-6.223369	0.842854	0.959585
H	1.989983	2.549229	0.325871
H	-1.023515	-1.200411	2.168206
H	-0.446609	-0.417544	-2.002420
H	4.301866	1.673246	0.239306
H	4.234800	1.608522	-1.530755
H	4.196497	3.160352	-0.689686
H	1.958512	3.832502	-1.782730
H	0.610809	2.697630	-1.740459
H	2.039389	2.345202	-2.728065
H	3.046953	-1.419619	-1.680407
H	4.623747	-1.748412	-0.975077
H	3.562519	-3.857238	-1.643726
H	3.698962	-3.826192	0.111240
H	2.136935	-3.523225	-0.667210

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	1.914318
P2	O5	1.582941
P2	O4	1.629332
P2	O3	1.590149
O3	C13	1.452592
O4	C14	1.372408
O5	C19	1.451447
N6	C15	1.326512
N6	C12	1.327123
N7	C12	1.333250
N7	C16	1.321088
C8	C12	1.516473
C8	C11	1.525989
C8	C10	1.532273
C8	C9	1.533918
C9	H23	1.091595
C9	H22	1.090063
C9	H21	1.091721
C10	H24	1.089158
C10	H25	1.091342
C10	H26	1.091732
C11	H27	1.090518
C11	H29	1.091361
C11	H28	1.089674
C13	C17	1.512526
C13	H30	1.093083
C13	C18	1.510706
C14	C15	1.379006
C14	C16	1.383925
C15	H31	1.084185
C16	H32	1.084595
C17	H33	1.090862
C17	H35	1.089949
C17	H34	1.091003
C18	H37	1.090646
C18	H38	1.090945
C18	H36	1.089543
C19	H40	1.088636
C19	H39	1.090772
C19	C20	1.507606
C20	H43	1.089030
C20	H41	1.090328
C20	H42	1.089771

Solvation input


CPCM Dielectric	-0.02418642Eh
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	-1584.18655857	Eh
Nuclear Repulsion	2014.55856748	Eh
Electronic Energy	-3598.74512605	Eh
One Electron Energy	-6178.02446247	Eh
Two Electron Energy	2579.27933642	Eh
Potential Energy	-3163.10470540	Eh
Kinetic Energy	1578.91814683	Eh
Virial Ratio	2.00333672
Dispersion correction	-0.021459340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.57952	13.72494	1.14542
y	7.13817	-7.12610	0.01207
z	-15.72195	13.41723	-2.30472
μ [Debye]			6.54179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18655857	Eh
Final Single Point Energy	-1584.20801791
CPCM Dielectric	-0.02418642	Eh
Nuclear Repulsion	2014.55856748	Eh
Dispersion correction	-0.021459340	Eh

Report data

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