Tebupirimfos_CONF440_water

Title:	Tebupirimfos_CONF440_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392792
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_CONF440_water
S	3.472785	-0.533968	1.750674
P	1.905423	-0.239396	0.692948
O	1.731311	1.149451	-0.052976
O	0.571508	-0.215605	1.620051
O	1.586555	-1.296779	-0.455061
N	-2.472770	1.216018	0.283265
N	-2.644387	-1.127057	0.253508
C	-4.510056	0.174278	-0.597036
C	-5.523871	-0.378347	0.412109
C	-4.542624	-0.675845	-1.871580
C	-4.890963	1.609189	-0.949885
C	-3.125094	0.092759	0.013007
C	2.647032	1.606542	-1.089232
C	-0.679178	-0.103085	1.056864
C	-1.256284	1.123510	0.803084
C	-1.431528	-1.226758	0.767442
C	1.794629	2.203957	-2.184928
C	3.615474	2.597520	-0.483212
C	2.256547	-2.568332	-0.593313
C	3.436795	-2.452233	-1.522982
H	-5.517794	0.197885	1.339363
H	-5.322725	-1.420429	0.660122
H	-6.531135	-0.324318	-0.004948
H	-3.808459	-0.327884	-2.600919
H	-4.341122	-1.726063	-1.664154
H	-5.527735	-0.610793	-2.336632
H	-4.923629	2.257124	-0.074262
H	-5.884783	1.616447	-1.400697
H	-4.201172	2.051566	-1.669508
H	3.199352	0.749103	-1.485932
H	-0.738353	2.048711	1.029631
H	-1.046968	-2.221992	0.964534
H	2.433651	2.559261	-2.992931
H	1.104805	1.469486	-2.600520
H	1.218907	3.053844	-1.814318
H	4.292295	2.963136	-1.255326
H	4.218929	2.138912	0.299830
H	3.088757	3.455195	-0.062426
H	2.560222	-2.940349	0.385978
H	1.504283	-3.247374	-0.990929
H	3.137553	-2.088041	-2.505687
H	4.199908	-1.786621	-1.119152
H	3.886866	-3.436743	-1.653693

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	1.913682
P2	O4	1.624628
P2	O5	1.593004
P2	O3	1.586069
O3	C13	1.456470
O4	C14	1.376247
O5	C19	1.443901
N6	C12	1.326754
N6	C15	1.326125
N7	C16	1.321021
N7	C12	1.332993
C8	C12	1.515558
C8	C11	1.525963
C8	C10	1.532394
C8	C9	1.533489
C9	H22	1.089911
C9	H23	1.091529
C9	H21	1.091733
C10	H24	1.091792
C10	H25	1.089305
C10	H26	1.091306
C11	H29	1.090581
C11	H27	1.089772
C11	H28	1.091312
C13	H30	1.094363
C13	C18	1.512342
C13	C17	1.511306
C14	C15	1.379127
C14	C16	1.382909
C15	H31	1.084238
C16	H32	1.084999
C17	H33	1.089706
C17	H35	1.091382
C17	H34	1.089964
C18	H37	1.089786
C18	H38	1.090916
C18	H36	1.089918
C19	H39	1.090700
C19	C20	1.506900
C19	H40	1.088622
C20	H42	1.090165
C20	H43	1.090371
C20	H41	1.089904

Solvation input


CPCM Dielectric	-0.02372063Eh
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	-1584.18513587	Eh
Nuclear Repulsion	2013.26763225	Eh
Electronic Energy	-3597.45276812	Eh
One Electron Energy	-6175.34078117	Eh
Two Electron Energy	2577.88801305	Eh
Potential Energy	-3163.10848158	Eh
Kinetic Energy	1578.92334570	Eh
Virial Ratio	2.00333252
Dispersion correction	-0.021329380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.04389	14.44324	0.39935
y	4.41769	-4.73650	-0.31881
z	-21.27583	19.38167	-1.89416
μ [Debye]			4.98669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18513587	Eh
Final Single Point Energy	-1584.20646525
CPCM Dielectric	-0.02372063	Eh
Nuclear Repulsion	2013.26763225	Eh
Dispersion correction	-0.021329380	Eh

Report data

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