Tebupirimfos_CONF79_water

Title:	Tebupirimfos_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392756
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_CONF79_water
S	1.730435	-0.232009	1.993575
P	1.932504	-0.306159	0.087817
O	1.947601	1.070203	-0.700946
O	0.739724	-1.073160	-0.718537
O	3.191444	-1.079597	-0.492930
N	-2.621946	-0.975291	0.592645
N	-2.416385	0.656314	-1.086875
C	-4.562943	0.385521	0.068681
C	-4.985533	1.570786	-0.794612
C	-4.759563	0.751178	1.543799
C	-5.439213	-0.824676	-0.278026
C	-3.111635	0.010763	-0.159517
C	2.522003	2.299515	-0.175113
C	-0.564441	-0.689240	-0.522166
C	-1.359732	-1.321651	0.417821
C	-1.148143	0.312316	-1.269824
C	4.028844	2.262383	-0.301365
C	1.885680	3.424754	-0.957151
C	3.813472	-2.195879	0.182361
C	2.981896	-3.452270	0.115634
H	-4.396665	2.463373	-0.582293
H	-6.030057	1.810265	-0.588925
H	-4.901427	1.357120	-1.859750
H	-4.139325	1.603033	1.829021
H	-5.800625	1.026100	1.721158
H	-4.517873	-0.080015	2.204823
H	-6.491275	-0.577037	-0.126930
H	-5.206718	-1.685798	0.347894
H	-5.314453	-1.120603	-1.321428
H	2.237982	2.377288	0.877858
H	-0.967129	-2.129241	1.026113
H	-0.593536	0.839699	-2.037881
H	4.335271	2.115015	-1.337698
H	4.443085	3.210557	0.040910
H	4.471172	1.474625	0.309541
H	2.233736	4.379670	-0.564907
H	0.798963	3.402002	-0.870205
H	2.153082	3.375707	-2.013640
H	4.762727	-2.330053	-0.331924
H	4.024720	-1.915500	1.215518
H	2.055548	-3.364433	0.683486
H	2.741422	-3.721698	-0.912305
H	3.555708	-4.271039	0.550413

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	1.917875
P2	O4	1.631325
P2	O3	1.586426
P2	O5	1.587578
O3	C13	1.455213
O4	C14	1.373609
O5	C19	1.445345
N6	C15	1.320497
N6	C12	1.333359
N7	C16	1.326741
N7	C12	1.326688
C8	C10	1.532429
C8	C9	1.526011
C8	C12	1.516184
C8	C11	1.533829
C9	H21	1.090209
C9	H23	1.089608
C9	H22	1.091186
C10	H25	1.091260
C10	H24	1.091652
C10	H26	1.089150
C11	H28	1.089661
C11	H29	1.091708
C11	H27	1.091325
C13	C17	1.512577
C13	H30	1.093373
C13	C18	1.510845
C14	C16	1.379426
C14	C15	1.384199
C15	H31	1.084600
C16	H32	1.084266
C17	H34	1.089854
C17	H35	1.090607
C17	H33	1.090688
C18	H38	1.090907
C18	H37	1.090427
C18	H36	1.089432
C19	H40	1.091170
C19	C20	1.508141
C19	H39	1.087923
C20	H42	1.089531
C20	H43	1.090264
C20	H41	1.090088

Solvation input


CPCM Dielectric	-0.02146637Eh
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	-1584.18684371	Eh
Nuclear Repulsion	2010.44088145	Eh
Electronic Energy	-3594.62772515	Eh
One Electron Energy	-6170.21539963	Eh
Two Electron Energy	2575.58767448	Eh
Potential Energy	-3163.10670409	Eh
Kinetic Energy	1578.91986038	Eh
Virial Ratio	2.00333581
Dispersion correction	-0.021000900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.59034	13.08445	1.49411
y	7.99048	-7.87222	0.11826
z	-1.91664	1.38048	-0.53616
μ [Debye]			4.04603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18684371	Eh
Final Single Point Energy	-1584.20784461
CPCM Dielectric	-0.02146637	Eh
Nuclear Repulsion	2010.44088145	Eh
Dispersion correction	-0.021000900	Eh

Report data

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