Tebupirimfos_CONF471_water

Title:	Tebupirimfos_CONF471_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392773
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_CONF471_water
S	1.452217	0.635823	2.241732
P	1.876816	0.069268	0.462323
O	3.205414	0.593420	-0.221934
O	0.788235	0.527423	-0.672319
O	1.992592	-1.505237	0.338703
N	-2.642030	0.910702	0.394934
N	-2.431801	-1.093238	-0.813849
C	-4.616655	-0.504094	0.070357
C	-5.302331	-0.369915	-1.294885
C	-5.268032	0.464970	1.052756
C	-4.795281	-1.932763	0.592438
C	-3.140625	-0.209425	-0.113420
C	3.496663	2.018666	-0.358954
C	-0.545478	0.278908	-0.477181
C	-1.352222	1.157895	0.215160
C	-1.144052	-0.855601	-0.992126
C	4.675141	2.342009	0.528079
C	3.752508	2.285900	-1.823226
C	2.371025	-2.183673	-0.887653
C	1.759141	-3.558369	-0.871211
H	-5.180698	0.634988	-1.703710
H	-6.372344	-0.561433	-1.195903
H	-4.903220	-1.080068	-2.019036
H	-5.214028	1.498402	0.713167
H	-6.323098	0.208730	1.162418
H	-4.812823	0.410983	2.042059
H	-5.855256	-2.134784	0.755483
H	-4.280918	-2.077976	1.544390
H	-4.421298	-2.675737	-0.110216
H	2.626764	2.594074	-0.029688
H	-0.954190	2.078436	0.625400
H	-0.571917	-1.576524	-1.566513
H	5.560609	1.777458	0.233146
H	4.910235	3.403339	0.448290
H	4.453279	2.126826	1.573207
H	3.965497	3.344969	-1.967157
H	2.884439	2.035167	-2.432541
H	4.610629	1.718496	-2.185571
H	2.027738	-1.620163	-1.756666
H	3.459087	-2.235697	-0.921525
H	2.092153	-4.136998	-0.010016
H	0.670333	-3.512614	-0.863254
H	2.065305	-4.092399	-1.770456

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	1.915089
P2	O4	1.637781
P2	O5	1.583588
P2	O3	1.583703
O3	C13	1.461139
O4	C14	1.370631
O5	C19	1.451701
N6	C15	1.325529
N6	C12	1.327292
N7	C16	1.321572
N7	C12	1.331975
C8	C9	1.533637
C8	C11	1.531526
C8	C12	1.516334
C8	C10	1.525937
C9	H21	1.091679
C9	H22	1.091515
C9	H23	1.089955
C10	H24	1.089137
C10	H25	1.091260
C10	H26	1.090344
C11	H29	1.088851
C11	H27	1.091303
C11	H28	1.091727
C13	H30	1.093725
C13	C18	1.510286
C13	C17	1.510029
C14	C15	1.379417
C14	C16	1.382234
C15	H31	1.083569
C16	H32	1.084891
C17	H34	1.089980
C17	H35	1.089871
C17	H33	1.090760
C18	H36	1.089820
C18	H38	1.090694
C18	H37	1.089805
C19	H40	1.089832
C19	H39	1.091134
C19	C20	1.504813
C20	H42	1.089798
C20	H43	1.089755
C20	H41	1.089663

Solvation input


CPCM Dielectric	-0.02727270Eh
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	-1584.18717666	Eh
Nuclear Repulsion	2001.38417427	Eh
Electronic Energy	-3585.57135092	Eh
One Electron Energy	-6151.62047876	Eh
Two Electron Energy	2566.04912784	Eh
Potential Energy	-3163.11523521	Eh
Kinetic Energy	1578.92805855	Eh
Virial Ratio	2.00333082
Dispersion correction	-0.021147785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.52164	11.85527	1.33363
y	-3.53289	3.54730	0.01441
z	-9.96165	7.67300	-2.28864
μ [Debye]			6.73297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18717666	Eh
Final Single Point Energy	-1584.20832444
CPCM Dielectric	-0.0272727	Eh
Nuclear Repulsion	2001.38417427	Eh
Dispersion correction	-0.021147785	Eh

Report data

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