Tebupirimfos_CONF119_water

Title:	Tebupirimfos_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392912
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_CONF119_water
S	1.579768	-0.094420	1.815098
P	1.826538	-0.275300	-0.078223
O	2.128536	1.039110	-0.914810
O	0.543436	-0.859999	-0.890851
O	2.944608	-1.270608	-0.601598
N	-2.473578	1.011639	-0.147110
N	-2.983279	-1.268472	-0.365668
C	-4.793335	0.325760	0.070977
C	-5.630971	-0.929191	0.301571
C	-5.302973	1.048254	-1.182902
C	-4.938127	1.246134	1.286056
C	-3.331457	-0.005836	-0.152059
C	2.892939	2.157950	-0.379240
C	-0.752999	-0.531173	-0.605863
C	-1.196458	0.759694	-0.373411
C	-1.703222	-1.531342	-0.582603
C	4.362064	1.804597	-0.305195
C	2.612019	3.333488	-1.284781
C	3.269805	-2.510514	0.067348
C	4.705153	-2.472421	0.519379
H	-5.608077	-1.607899	-0.549968
H	-6.670925	-0.642412	0.465884
H	-5.300866	-1.482888	1.181594
H	-5.204536	0.419905	-2.070247
H	-6.358919	1.299964	-1.068874
H	-4.757785	1.974996	-1.364234
H	-5.990164	1.486956	1.444778
H	-4.399725	2.183181	1.155329
H	-4.567772	0.767140	2.194345
H	2.512065	2.370488	0.622911
H	-0.522944	1.609508	-0.386024
H	-1.423126	-2.564459	-0.758044
H	4.922596	2.673511	0.039220
H	4.556752	0.995178	0.399678
H	4.751513	1.517967	-1.282731
H	3.114532	4.216927	-0.892133
H	1.545335	3.552744	-1.334182
H	2.981565	3.158438	-2.295962
H	2.600576	-2.672853	0.913402
H	3.096286	-3.306121	-0.655582
H	4.866497	-1.695630	1.267182
H	4.963718	-3.430369	0.970699
H	5.383909	-2.301201	-0.315608

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	1.917884
P2	O4	1.627448
P2	O5	1.585762
P2	O3	1.587058
O3	C13	1.457035
O4	C14	1.367512
O5	C19	1.445894
N6	C15	1.321258
N6	C12	1.330878
N7	C12	1.327067
N7	C16	1.324654
C8	C12	1.515516
C8	C9	1.526339
C8	C11	1.531166
C8	C10	1.534256
C9	H23	1.090867
C9	H22	1.091213
C9	H21	1.089168
C10	H24	1.091739
C10	H26	1.090395
C10	H25	1.091505
C11	H29	1.091598
C11	H27	1.090857
C11	H28	1.088588
C13	C17	1.512835
C13	H30	1.092952
C13	C18	1.510235
C14	C16	1.379784
C14	C15	1.384568
C15	H31	1.084419
C16	H32	1.084695
C17	H34	1.090829
C17	H33	1.089876
C17	H35	1.090598
C18	H36	1.089567
C18	H38	1.090731
C18	H37	1.090105
C19	C20	1.505326
C19	H40	1.088911
C19	H39	1.090884
C20	H41	1.090250
C20	H42	1.090050
C20	H43	1.089601

Solvation input


CPCM Dielectric	-0.02252172Eh
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	-1584.18561860	Eh
Nuclear Repulsion	1988.23723955	Eh
Electronic Energy	-3572.42285815	Eh
One Electron Energy	-6125.64976888	Eh
Two Electron Energy	2553.22691073	Eh
Potential Energy	-3163.12133729	Eh
Kinetic Energy	1578.93571868	Eh
Virial Ratio	2.00332496
Dispersion correction	-0.020570030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.61768	8.26628	1.64860
y	7.68403	-7.68555	-0.00152
z	-0.65184	0.11212	-0.53972
μ [Debye]			4.40927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1856186	Eh
Final Single Point Energy	-1584.20618863
CPCM Dielectric	-0.02252172	Eh
Nuclear Repulsion	1988.23723955	Eh
Dispersion correction	-0.020570030	Eh

Report data

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