Tebupirimfos_CONF342_water

Title:	Tebupirimfos_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392831
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_CONF342_water
S	3.704983	-0.216124	1.455737
P	2.237380	-0.155640	0.227348
O	2.324433	0.856093	-0.991139
O	0.881526	0.252865	1.034505
O	1.873655	-1.461543	-0.600132
N	-2.667872	-0.119380	1.236170
N	-2.112005	0.040085	-1.036091
C	-4.466426	-0.215429	-0.391948
C	-5.017440	-1.496927	0.242347
C	-4.703959	-0.263724	-1.898252
C	-5.200482	0.998339	0.190621
C	-2.993088	-0.093879	-0.056705
C	2.635262	2.267016	-0.779641
C	-0.406696	0.130367	0.591096
C	-1.392887	-0.015198	1.554655
C	-0.825582	0.155188	-0.725153
C	4.001112	2.531602	-1.368533
C	1.532333	3.076796	-1.420517
C	2.028969	-2.792068	-0.057004
C	0.982997	-3.122476	0.978775
H	-4.497049	-2.381285	-0.130868
H	-6.075616	-1.607343	-0.000952
H	-4.925952	-1.484809	1.327844
H	-4.206750	-1.113961	-2.366121
H	-5.773586	-0.361804	-2.091224
H	-4.362495	0.642029	-2.399336
H	-6.265448	0.936671	-0.040553
H	-4.823107	1.931926	-0.231122
H	-5.098343	1.051511	1.274502
H	2.658139	2.473321	0.294418
H	-1.131106	-0.041568	2.607311
H	-0.142505	0.273946	-1.556688
H	4.264896	3.579561	-1.226450
H	4.765051	1.925975	-0.880740
H	4.018372	2.321374	-2.438855
H	1.739184	4.138553	-1.286633
H	0.564421	2.866358	-0.964537
H	1.465311	2.879476	-2.491353
H	1.943737	-3.448887	-0.920090
H	3.036468	-2.896525	0.349327
H	1.098910	-2.531883	1.888265
H	-0.025842	-2.979311	0.591428
H	1.088259	-4.171644	1.256116

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	1.914799
P2	O3	1.586157
P2	O5	1.588207
P2	O4	1.629944
O3	C13	1.460154
O4	C14	1.367894
O5	C19	1.445478
N6	C12	1.333395
N6	C15	1.318284
N7	C16	1.328464
N7	C12	1.324179
C8	C12	1.515878
C8	C10	1.525682
C8	C9	1.532378
C8	C11	1.533446
C9	H23	1.089413
C9	H22	1.091386
C9	H21	1.091872
C10	H25	1.091311
C10	H24	1.090422
C10	H26	1.089987
C11	H27	1.091511
C11	H29	1.089981
C11	H28	1.091725
C13	H30	1.093932
C13	C17	1.510743
C13	C18	1.510933
C14	C15	1.386437
C14	C16	1.381518
C15	H31	1.085039
C16	H32	1.082658
C17	H33	1.089948
C17	H35	1.090909
C17	H34	1.090105
C18	H36	1.089973
C18	H38	1.090925
C18	H37	1.090438
C19	C20	1.508663
C19	H40	1.091362
C19	H39	1.087931
C20	H42	1.090087
C20	H41	1.090600
C20	H43	1.090299

Solvation input


CPCM Dielectric	-0.02311459Eh
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	-1584.18504684	Eh
Nuclear Repulsion	2021.23350368	Eh
Electronic Energy	-3605.41855052	Eh
One Electron Energy	-6190.92424847	Eh
Two Electron Energy	2585.50569795	Eh
Potential Energy	-3163.09491631	Eh
Kinetic Energy	1578.90986947	Eh
Virial Ratio	2.00334103
Dispersion correction	-0.022230334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.47118	22.15187	-0.31931
y	2.18385	-2.08134	0.10251
z	-9.12993	8.56701	-0.56292
μ [Debye]			1.66550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18504684	Eh
Final Single Point Energy	-1584.20727717
CPCM Dielectric	-0.02311459	Eh
Nuclear Repulsion	2021.23350368	Eh
Dispersion correction	-0.022230334	Eh

Report data

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