Tebupirimfos_CONF12_water

Title:	Tebupirimfos_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392911
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_CONF12_water
S	1.739766	-0.444027	1.904205
P	1.831832	-0.156613	0.011252
O	3.023000	0.723786	-0.548491
O	0.570429	0.626211	-0.651344
O	1.866152	-1.435832	-0.931038
N	-2.965328	1.148040	-0.530634
N	-2.549664	-1.036024	0.212934
C	-4.863185	-0.232992	0.105763
C	-5.546931	-0.070564	-1.256682
C	-5.394260	0.829317	1.074319
C	-5.189251	-1.616283	0.661182
C	-3.370596	-0.037867	-0.074567
C	3.704925	1.758272	0.216278
C	-0.745204	0.344600	-0.421073
C	-1.671011	1.339448	-0.694867
C	-1.245803	-0.858453	0.038340
C	5.018229	2.002328	-0.489610
C	2.841837	2.996970	0.307858
C	2.568365	-2.644952	-0.571816
C	4.067221	-2.478365	-0.605246
H	-6.622177	-0.227473	-1.154461
H	-5.172936	-0.798422	-1.979407
H	-5.394815	0.925767	-1.671185
H	-5.237317	1.839279	0.696946
H	-6.466915	0.693953	1.223782
H	-4.911947	0.753956	2.050903
H	-4.852150	-2.415578	0.001250
H	-6.270858	-1.713688	0.769508
H	-4.745056	-1.781824	1.643020
H	3.894523	1.362415	1.217205
H	-1.344692	2.307162	-1.061232
H	-0.612650	-1.706786	0.267907
H	5.595489	2.738665	0.068852
H	5.613433	1.091187	-0.551911
H	4.864838	2.390092	-1.497616
H	2.584514	3.375482	-0.682073
H	3.389582	3.778081	0.835210
H	1.921264	2.814780	0.863779
H	2.229517	-2.977932	0.410958
H	2.241183	-3.378472	-1.305899
H	4.428627	-1.814743	0.181007
H	4.529657	-3.452999	-0.447397
H	4.407271	-2.099297	-1.568686

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	1.916860
P2	O4	1.625726
P2	O3	1.583444
P2	O5	1.589179
O3	C13	1.456041
O4	C14	1.364998
O5	C19	1.443646
N6	C12	1.333647
N6	C15	1.318661
N7	C16	1.327429
N7	C12	1.323973
C8	C9	1.533019
C8	C11	1.525878
C8	C12	1.516052
C8	C10	1.532528
C9	H23	1.089783
C9	H21	1.091432
C9	H22	1.091779
C10	H24	1.089525
C10	H25	1.091445
C10	H26	1.091797
C11	H29	1.090284
C11	H28	1.091373
C11	H27	1.089963
C13	H30	1.092934
C13	C18	1.512508
C13	C17	1.510830
C14	C15	1.386292
C14	C16	1.381664
C15	H31	1.084978
C16	H32	1.083168
C17	H33	1.089633
C17	H34	1.090104
C17	H35	1.090856
C18	H37	1.090073
C18	H38	1.090732
C18	H36	1.090619
C19	C20	1.508456
C19	H40	1.088107
C19	H39	1.091576
C20	H42	1.090264
C20	H43	1.089745
C20	H41	1.090505

Solvation input


CPCM Dielectric	-0.02196654Eh
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	-1584.18548521	Eh
Nuclear Repulsion	1990.21424755	Eh
Electronic Energy	-3574.39973275	Eh
One Electron Energy	-6129.61683047	Eh
Two Electron Energy	2555.21709772	Eh
Potential Energy	-3163.11379434	Eh
Kinetic Energy	1578.92830914	Eh
Virial Ratio	2.00332959
Dispersion correction	-0.020654777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11187	8.89291	1.78105
y	1.82726	-1.73554	0.09172
z	-1.72335	1.10931	-0.61404
μ [Debye]			4.79423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18548521	Eh
Final Single Point Energy	-1584.20613998
CPCM Dielectric	-0.02196654	Eh
Nuclear Repulsion	1990.21424755	Eh
Dispersion correction	-0.020654777	Eh

Report data

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