Tebupirimfos_CONF219_water

Title:	Tebupirimfos_CONF219_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392862
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_CONF219_water
S	1.866736	0.223606	1.894671
P	1.957839	0.116774	-0.019327
O	3.181775	0.805927	-0.750719
O	0.728428	0.843726	-0.812320
O	1.938134	-1.328226	-0.677864
N	-2.550881	0.680957	0.690197
N	-2.440179	-0.873959	-1.069266
C	-4.514237	-0.667247	0.221655
C	-5.409341	0.570245	0.092137
C	-4.583791	-1.202255	1.656970
C	-5.016297	-1.744455	-0.735193
C	-3.082738	-0.270302	-0.077933
C	3.909449	1.946033	-0.210421
C	-0.560810	0.452608	-0.552101
C	-1.301192	1.040397	0.458930
C	-1.183818	-0.519649	-1.305617
C	5.251683	1.956547	-0.903713
C	3.119751	3.217526	-0.426765
C	2.079571	-2.560791	0.063207
C	0.735270	-3.102322	0.477834
H	-5.126997	1.351618	0.796924
H	-6.447777	0.300379	0.292164
H	-5.364145	0.990262	-0.914564
H	-4.295100	-0.445409	2.385899
H	-5.602614	-1.517130	1.889071
H	-3.930553	-2.066696	1.790841
H	-6.047308	-1.997859	-0.482700
H	-4.428246	-2.660064	-0.670204
H	-5.004877	-1.411226	-1.773175
H	4.051728	1.775083	0.859729
H	-0.877110	1.822859	1.078499
H	-0.670068	-1.012630	-2.123519
H	5.859102	2.765507	-0.499052
H	5.791349	1.023194	-0.742998
H	5.146375	2.119753	-1.977221
H	3.703088	4.067861	-0.073640
H	2.180405	3.215962	0.127343
H	2.902145	3.373449	-1.484085
H	2.587046	-3.242847	-0.616811
H	2.727114	-2.404727	0.927026
H	0.085449	-3.265058	-0.382114
H	0.879390	-4.062566	0.974488
H	0.231370	-2.435648	1.177880

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	1.919141
P2	O4	1.633630
P2	O5	1.588107
P2	O3	1.583630
O3	C13	1.456459
O4	C14	1.372160
O5	C19	1.445132
N6	C15	1.320759
N6	C12	1.333338
N7	C16	1.326590
N7	C12	1.326659
C8	C10	1.533362
C8	C11	1.525778
C8	C12	1.515423
C8	C9	1.532766
C9	H23	1.091743
C9	H22	1.091415
C9	H21	1.089489
C10	H25	1.091337
C10	H26	1.091742
C10	H24	1.089723
C11	H27	1.091307
C11	H28	1.090123
C11	H29	1.090220
C13	C18	1.512323
C13	H30	1.093018
C13	C17	1.510747
C14	C16	1.378843
C14	C15	1.384141
C15	H31	1.084416
C16	H32	1.084404
C17	H33	1.089552
C17	H34	1.090053
C17	H35	1.090938
C18	H36	1.089977
C18	H37	1.090600
C18	H38	1.090683
C19	C20	1.507420
C19	H39	1.088649
C19	H40	1.090803
C20	H41	1.090074
C20	H43	1.090153
C20	H42	1.090644

Solvation input


CPCM Dielectric	-0.02119538Eh
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	-1584.18596567	Eh
Nuclear Repulsion	2016.73897339	Eh
Electronic Energy	-3600.92493906	Eh
One Electron Energy	-6182.68312041	Eh
Two Electron Energy	2581.75818135	Eh
Potential Energy	-3163.11072058	Eh
Kinetic Energy	1578.92475491	Eh
Virial Ratio	2.00333215
Dispersion correction	-0.021502255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.03926	14.22591	1.18664
y	-3.51952	3.35615	-0.16337
z	0.15044	-0.60117	-0.45072
μ [Debye]			3.25307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18596567	Eh
Final Single Point Energy	-1584.20746793
CPCM Dielectric	-0.02119538	Eh
Nuclear Repulsion	2016.73897339	Eh
Dispersion correction	-0.021502255	Eh

Report data

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