Tebupirimfos_CONF336_water

Title:	Tebupirimfos_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392834
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_CONF336_water
S	1.801224	-0.197268	1.926541
P	1.943484	-0.534863	0.042245
O	2.033473	0.706216	-0.936686
O	0.690782	-1.372080	-0.591437
O	3.147514	-1.423698	-0.474952
N	-2.560399	-0.693594	0.828117
N	-2.388268	0.402509	-1.244351
C	-4.427037	0.670636	0.094668
C	-5.410424	-0.464318	0.398119
C	-4.925470	1.449644	-1.119201
C	-4.351400	1.616874	1.299710
C	-3.044907	0.092199	-0.133686
C	2.173074	2.094202	-0.517264
C	-0.579640	-0.875376	-0.434663
C	-1.338933	-1.174097	0.682966
C	-1.159537	-0.074145	-1.395474
C	3.039828	2.772287	-1.552650
C	0.800122	2.715069	-0.393161
C	3.581294	-2.622806	0.208131
C	4.809813	-2.345313	1.034947
H	-5.136676	-1.010945	1.299610
H	-5.462235	-1.177107	-0.427224
H	-6.411843	-0.057113	0.547892
H	-5.922951	1.840639	-0.912003
H	-4.284420	2.297824	-1.358769
H	-4.997235	0.821697	-2.008039
H	-5.327927	2.069127	1.481643
H	-3.638260	2.425427	1.127365
H	-4.053733	1.092712	2.207843
H	2.675423	2.112411	0.452562
H	-0.953907	-1.819589	1.464428
H	-0.631034	0.181317	-2.307427
H	3.198583	3.811476	-1.265677
H	4.016872	2.295395	-1.630917
H	2.566715	2.764087	-2.535644
H	0.899119	3.754884	-0.080560
H	0.192884	2.201581	0.353282
H	0.269746	2.699352	-1.346427
H	2.775355	-3.029230	0.822321
H	3.790573	-3.344584	-0.579820
H	5.170425	-3.281140	1.462238
H	5.611170	-1.924457	0.427457
H	4.595093	-1.660973	1.855103

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	1.919578
P2	O5	1.583417
P2	O4	1.634548
P2	O3	1.583250
O3	C13	1.456677
O4	C14	1.373050
O5	C19	1.446592
N6	C15	1.320580
N6	C12	1.333148
N7	C12	1.327043
N7	C16	1.326581
C8	C11	1.534019
C8	C10	1.526030
C8	C12	1.515592
C8	C9	1.532075
C9	H23	1.091370
C9	H22	1.091762
C9	H21	1.089231
C10	H25	1.089838
C10	H24	1.091227
C10	H26	1.090642
C11	H29	1.089980
C11	H27	1.091438
C11	H28	1.091801
C13	H30	1.092359
C13	C18	1.511911
C13	C17	1.510988
C14	C16	1.378916
C14	C15	1.383783
C15	H31	1.084245
C16	H32	1.084543
C17	H33	1.089711
C17	H34	1.090031
C17	H35	1.090954
C18	H37	1.090681
C18	H36	1.090291
C18	H38	1.090991
C19	H40	1.088865
C19	C20	1.506614
C19	H39	1.091763
C20	H42	1.090109
C20	H41	1.090133
C20	H43	1.089533

Solvation input


CPCM Dielectric	-0.02142124Eh
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	-1584.18536453	Eh
Nuclear Repulsion	2022.59306433	Eh
Electronic Energy	-3606.77842886	Eh
One Electron Energy	-6194.34200937	Eh
Two Electron Energy	2587.56358051	Eh
Potential Energy	-3163.11618821	Eh
Kinetic Energy	1578.93082368	Eh
Virial Ratio	2.00332791
Dispersion correction	-0.021659280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.18865	13.26613	1.07748
y	12.76689	-12.67656	0.09034
z	-1.16618	0.61841	-0.54777
μ [Debye]			3.08091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18536453	Eh
Final Single Point Energy	-1584.20702381
CPCM Dielectric	-0.02142124	Eh
Nuclear Repulsion	2022.59306433	Eh
Dispersion correction	-0.021659280	Eh

Report data

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