Tebupirimfos_CONF394_water

Title:	Tebupirimfos_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392811
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_CONF394_water
S	3.534850	-0.252668	1.654721
P	1.937703	-0.095162	0.612570
O	1.678659	1.236229	-0.209524
O	0.622625	-0.128115	1.570603
O	1.663085	-1.207081	-0.495330
N	-2.563317	-1.219534	0.252689
N	-2.511779	1.129597	0.280976
C	-4.506084	0.037946	-0.565954
C	-5.409264	0.837260	0.379800
C	-5.109291	-1.348259	-0.771631
C	-4.425310	0.752739	-1.920280
C	-3.111757	-0.032918	0.024883
C	2.735399	2.007681	-0.849823
C	-0.641303	-0.093291	1.026302
C	-1.333828	-1.252531	0.749753
C	-1.288695	1.104008	0.777947
C	3.242069	1.291120	-2.082210
C	2.137487	3.360267	-1.158237
C	1.981727	-2.601647	-0.282029
C	3.274873	-2.954700	-0.970524
H	-5.476136	0.363609	1.361162
H	-6.419236	0.893222	-0.030112
H	-5.050824	1.856378	0.520483
H	-4.521527	-1.957056	-1.458593
H	-5.207974	-1.897664	0.164979
H	-6.108915	-1.244926	-1.197214
H	-3.776681	0.216718	-2.615882
H	-4.046466	1.769714	-1.820734
H	-5.418236	0.810454	-2.369832
H	3.547000	2.121781	-0.126453
H	-0.895742	-2.226680	0.940412
H	-0.813494	2.054762	0.993877
H	2.433653	1.095941	-2.787892
H	3.981252	1.917606	-2.581424
H	3.730347	0.346335	-1.839918
H	1.318288	3.280510	-1.874313
H	2.903218	4.001181	-1.594258
H	1.769004	3.849609	-0.256719
H	2.028683	-2.826405	0.785128
H	1.144904	-3.159530	-0.699528
H	3.462984	-4.022271	-0.853839
H	3.229309	-2.737822	-2.037683
H	4.117124	-2.415520	-0.538313

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	1.913574
P2	O4	1.627373
P2	O5	1.593493
P2	O3	1.586047
O3	C13	1.456647
O4	C14	1.376586
O5	C19	1.446321
N6	C15	1.326576
N6	C12	1.326929
N7	C16	1.320443
N7	C12	1.333041
C8	C12	1.516001
C8	C10	1.525689
C8	C9	1.532673
C8	C11	1.533510
C9	H23	1.089437
C9	H21	1.091736
C9	H22	1.091422
C10	H25	1.090331
C10	H24	1.089962
C10	H26	1.091351
C11	H27	1.091742
C11	H28	1.089803
C11	H29	1.091481
C13	C18	1.510664
C13	H30	1.093151
C13	C17	1.512928
C14	C15	1.378371
C14	C16	1.383590
C15	H31	1.085005
C16	H32	1.084608
C17	H35	1.090752
C17	H34	1.089996
C17	H33	1.090696
C18	H38	1.089940
C18	H37	1.089600
C18	H36	1.090969
C19	H39	1.091579
C19	C20	1.506950
C19	H40	1.088950
C20	H43	1.089453
C20	H41	1.090279
C20	H42	1.089927

Solvation input


CPCM Dielectric	-0.02372707Eh
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	-1584.18574438	Eh
Nuclear Repulsion	2013.39952153	Eh
Electronic Energy	-3597.58526592	Eh
One Electron Energy	-6175.65296953	Eh
Two Electron Energy	2578.06770362	Eh
Potential Energy	-3163.10527248	Eh
Kinetic Energy	1578.91952809	Eh
Virial Ratio	2.00333533
Dispersion correction	-0.021401789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.12739	15.38090	0.25351
y	1.95226	-2.15368	-0.20143
z	-19.62316	18.23393	-1.38922
μ [Debye]			3.62577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18574438	Eh
Final Single Point Energy	-1584.20714617
CPCM Dielectric	-0.02372707	Eh
Nuclear Repulsion	2013.39952153	Eh
Dispersion correction	-0.021401789	Eh

Report data

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