Tebupirimfos_CONF378_water

Title:	Tebupirimfos_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392818
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_CONF378_water
S	1.596564	0.281912	1.864606
P	2.100422	-0.171472	0.068817
O	2.934104	0.901628	-0.748399
O	0.845996	-0.525249	-0.916747
O	3.047648	-1.414896	-0.199071
N	-2.388393	-0.997952	0.625837
N	-2.558226	0.631352	-1.057618
C	-4.555904	0.022464	0.228758
C	-5.211868	-1.361918	0.231875
C	-5.276008	0.909620	-0.782569
C	-4.679844	0.650009	1.623070
C	-3.082162	-0.119328	-0.097569
C	2.874680	2.332582	-0.484161
C	-0.473724	-0.375177	-0.600072
C	-1.098329	-1.131435	0.377749
C	-1.260797	0.509481	-1.306072
C	4.096842	2.936083	-1.135986
C	1.580847	2.914390	-1.011269
C	2.663425	-2.779046	0.081099
C	3.015850	-3.186429	1.489551
H	-4.775853	-2.018072	0.984000
H	-5.114766	-1.850900	-0.739615
H	-6.277074	-1.267487	0.449986
H	-6.333497	0.969078	-0.519799
H	-4.883268	1.925812	-0.795610
H	-5.210822	0.511389	-1.795805
H	-5.732078	0.772104	1.886387
H	-4.212183	1.635755	1.658513
H	-4.215182	0.027934	2.388501
H	2.929311	2.475500	0.597977
H	-0.549808	-1.866299	0.957016
H	-0.840770	1.120579	-2.097832
H	4.075009	2.814044	-2.219756
H	4.126495	4.003776	-0.919743
H	5.015596	2.493797	-0.751053
H	0.709388	2.516455	-0.489396
H	1.466791	2.727100	-2.079711
H	1.582042	3.993622	-0.857247
H	1.599177	-2.922312	-0.116615
H	3.214042	-3.375527	-0.644199
H	2.834470	-4.255944	1.600170
H	4.067954	-3.002601	1.706720
H	2.409405	-2.665187	2.228946

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	1.919450
P2	O5	1.585908
P2	O4	1.634038
P2	O3	1.585690
O3	C13	1.456359
O4	C14	1.365454
O5	C19	1.444655
N6	C15	1.320466
N6	C12	1.332896
N7	C16	1.326614
N7	C12	1.326546
C8	C12	1.516084
C8	C9	1.531931
C8	C10	1.525902
C8	C11	1.534040
C9	H22	1.091936
C9	H23	1.091400
C9	H21	1.089192
C10	H24	1.091268
C10	H25	1.089523
C10	H26	1.090635
C11	H29	1.090309
C11	H28	1.091631
C11	H27	1.091531
C13	H30	1.092901
C13	C18	1.513389
C13	C17	1.510884
C14	C15	1.384988
C14	C16	1.378601
C15	H31	1.084643
C16	H32	1.084780
C17	H33	1.090838
C17	H34	1.089775
C17	H35	1.089908
C18	H36	1.090937
C18	H38	1.090168
C18	H37	1.090713
C19	C20	1.507946
C19	H40	1.088589
C19	H39	1.091897
C20	H42	1.089898
C20	H43	1.089116
C20	H41	1.090412

Solvation input


CPCM Dielectric	-0.02474818Eh
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	-1584.18398058	Eh
Nuclear Repulsion	2010.13658256	Eh
Electronic Energy	-3594.32056314	Eh
One Electron Energy	-6169.17465607	Eh
Two Electron Energy	2574.85409293	Eh
Potential Energy	-3163.10055637	Eh
Kinetic Energy	1578.91657579	Eh
Virial Ratio	2.00333609
Dispersion correction	-0.021330327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.41456	16.05605	0.64149
y	4.42361	-4.60912	-0.18551
z	-0.37976	-0.39949	-0.77925
μ [Debye]			2.60848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18398058	Eh
Final Single Point Energy	-1584.2053109
CPCM Dielectric	-0.02474818	Eh
Nuclear Repulsion	2010.13658256	Eh
Dispersion correction	-0.021330327	Eh

Report data

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