Tebupirimfos_CONF407_water

Title:	Tebupirimfos_CONF407_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392802
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_CONF407_water
S	1.978836	-1.089157	2.024992
P	1.989553	0.072046	0.497197
O	3.230836	1.044169	0.459827
O	0.767997	1.150805	0.415838
O	1.904756	-0.639628	-0.926550
N	-2.364800	0.304515	-1.163536
N	-2.515938	-0.174620	1.132930
C	-4.428622	-0.678490	-0.273347
C	-4.951994	-0.454085	-1.689165
C	-5.367956	0.013491	0.719511
C	-4.396710	-2.185015	0.015825
C	-3.021495	-0.141956	-0.099778
C	3.397526	2.278666	-0.303145
C	-0.517984	0.704824	0.246892
C	-1.115690	0.716716	-0.995640
C	-1.276417	0.247380	1.310087
C	4.650680	2.922094	0.244269
C	3.488044	2.003444	-1.788198
C	1.799699	-2.067244	-1.125302
C	0.362385	-2.517217	-1.179054
H	-4.348290	-0.964157	-2.439395
H	-4.986509	0.604412	-1.949843
H	-5.968241	-0.844645	-1.764026
H	-6.385072	-0.359944	0.588758
H	-5.077960	-0.170640	1.753068
H	-5.388922	1.093547	0.561725
H	-4.079005	-2.393503	1.037476
H	-3.716969	-2.705351	-0.662129
H	-5.391775	-2.613302	-0.117882
H	2.540327	2.921219	-0.094234
H	-0.582572	1.076416	-1.869282
H	-0.877430	0.231997	2.318124
H	4.572929	3.100598	1.316730
H	5.530558	2.305529	0.054495
H	4.803929	3.884645	-0.242763
H	4.270033	1.276204	-2.010287
H	3.738539	2.930978	-2.303202
H	2.546490	1.647877	-2.204859
H	2.305815	-2.259091	-2.069912
H	2.346402	-2.588322	-0.338770
H	-0.154542	-2.344078	-0.234030
H	-0.186540	-2.017216	-1.976686
H	0.337696	-3.589036	-1.379334

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	1.919027
P2	O4	1.631729
P2	O3	1.577087
P2	O5	1.593965
O3	C13	1.460786
O4	C14	1.371564
O5	C19	1.445208
N6	C15	1.326037
N6	C12	1.327466
N7	C16	1.321318
N7	C12	1.332750
C8	C9	1.526046
C8	C11	1.534359
C8	C12	1.515916
C8	C10	1.531977
C9	H23	1.091283
C9	H21	1.089714
C9	H22	1.090670
C10	H25	1.089147
C10	H26	1.091722
C10	H24	1.091364
C11	H29	1.091541
C11	H27	1.090034
C11	H28	1.091979
C13	C18	1.513051
C13	C17	1.511310
C13	H30	1.091471
C14	C16	1.383784
C14	C15	1.378869
C15	H31	1.084827
C16	H32	1.084235
C17	H35	1.089582
C17	H34	1.091032
C17	H33	1.089992
C18	H37	1.090090
C18	H36	1.090738
C18	H38	1.089293
C19	H40	1.090431
C19	H39	1.088690
C19	C20	1.507062
C20	H42	1.089741
C20	H43	1.090650
C20	H41	1.090991

Solvation input


CPCM Dielectric	-0.02348983Eh
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	-1584.18395792	Eh
Nuclear Repulsion	2030.29406615	Eh
Electronic Energy	-3614.47802408	Eh
One Electron Energy	-6209.38137760	Eh
Two Electron Energy	2594.90335353	Eh
Potential Energy	-3163.08948514	Eh
Kinetic Energy	1578.90552721	Eh
Virial Ratio	2.00334309
Dispersion correction	-0.022604757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.06512	15.60143	0.53630
y	-1.82788	2.55886	0.73098
z	-14.04550	12.09783	-1.94768
μ [Debye]			5.46066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18395792	Eh
Final Single Point Energy	-1584.20656268
CPCM Dielectric	-0.02348983	Eh
Nuclear Repulsion	2030.29406615	Eh
Dispersion correction	-0.022604757	Eh

Report data

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