Tebupirimfos_CONF216_water

Title:	Tebupirimfos_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392865
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_CONF216_water
S	1.897424	0.087277	1.868550
P	1.959659	0.115100	-0.049420
O	3.172002	0.858391	-0.747935
O	0.719237	0.891568	-0.775755
O	1.935352	-1.281403	-0.805790
N	-2.536385	0.660488	0.778257
N	-2.464558	-0.783222	-1.075007
C	-4.509480	-0.691692	0.227197
C	-5.356086	-0.420266	-1.021489
C	-5.132565	0.033656	1.416047
C	-4.491032	-2.198411	0.513318
C	-3.086552	-0.236426	-0.030786
C	3.913073	1.946651	-0.124364
C	-0.568580	0.498193	-0.511551
C	-1.283689	1.027280	0.542886
C	-1.215941	-0.424167	-1.314116
C	5.235352	2.026860	-0.850313
C	3.117701	3.231652	-0.196335
C	2.076594	-2.561721	-0.151465
C	0.735706	-3.112982	0.262217
H	-5.365969	0.641860	-1.274017
H	-6.388136	-0.727823	-0.844139
H	-4.990993	-0.969911	-1.888407
H	-5.176989	1.112163	1.262519
H	-6.154757	-0.320968	1.558569
H	-4.588941	-0.150739	2.342727
H	-5.503359	-2.553247	0.714374
H	-3.878076	-2.430467	1.386440
H	-4.102174	-2.765718	-0.332065
H	4.085414	1.677229	0.920722
H	-0.845565	1.769181	1.201043
H	-0.719288	-0.866993	-2.170631
H	5.849472	2.802146	-0.393123
H	5.783684	1.087154	-0.785436
H	5.099595	2.282636	-1.902105
H	3.710702	4.045540	0.220905
H	2.193981	3.175120	0.380688
H	2.871054	3.488382	-1.227292
H	2.555936	-3.202978	-0.889055
H	2.749326	-2.471957	0.702470
H	0.058904	-3.200750	-0.587844
H	0.877531	-4.109706	0.681455
H	0.263384	-2.493208	1.024422

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	1.919181
P2	O4	1.633742
P2	O5	1.588366
P2	O3	1.584355
O3	C13	1.456824
O4	C14	1.372232
O5	C19	1.444751
N6	C15	1.326342
N6	C12	1.327286
N7	C16	1.321037
N7	C12	1.332764
C8	C9	1.532850
C8	C11	1.533756
C8	C12	1.516096
C8	C10	1.525690
C9	H21	1.091778
C9	H22	1.091408
C9	H23	1.089472
C10	H26	1.090075
C10	H24	1.090285
C10	H25	1.091305
C11	H29	1.089826
C11	H28	1.091745
C11	H27	1.091393
C13	C18	1.512952
C13	H30	1.092929
C13	C17	1.510582
C14	C15	1.379548
C14	C16	1.383450
C15	H31	1.084223
C16	H32	1.084609
C17	H33	1.089603
C17	H34	1.089919
C17	H35	1.090925
C18	H36	1.090024
C18	H37	1.090601
C18	H38	1.090696
C19	C20	1.507648
C19	H39	1.088585
C19	H40	1.090794
C20	H41	1.090123
C20	H43	1.090030
C20	H42	1.090566

Solvation input


CPCM Dielectric	-0.02118518Eh
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	-1584.18565727	Eh
Nuclear Repulsion	2017.11724757	Eh
Electronic Energy	-3601.30290485	Eh
One Electron Energy	-6183.43603972	Eh
Two Electron Energy	2582.13313487	Eh
Potential Energy	-3163.10527727	Eh
Kinetic Energy	1578.91961999	Eh
Virial Ratio	2.00333522
Dispersion correction	-0.021546045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.04064	14.21290	1.17226
y	-3.85038	3.66288	-0.18750
z	-0.09151	-0.42453	-0.51604
μ [Debye]			3.29028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18565727	Eh
Final Single Point Energy	-1584.20720332
CPCM Dielectric	-0.02118518	Eh
Nuclear Repulsion	2017.11724757	Eh
Dispersion correction	-0.021546045	Eh

Report data

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