Tebupirimfos_CONF165_water

Title:	Tebupirimfos_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392886
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_CONF165_water
S	3.393089	-0.269656	1.901306
P	2.001843	-0.634536	0.636709
O	1.726314	0.439657	-0.501957
O	0.570670	-0.845309	1.376609
O	2.092515	-1.988797	-0.191564
N	-2.743525	0.505313	1.108180
N	-2.272929	-0.646060	-0.882449
C	-4.441477	0.470809	-0.628925
C	-4.694981	-0.075802	-2.030875
C	-4.538147	2.000572	-0.666704
C	-5.507640	-0.085570	0.321960
C	-3.070334	0.081834	-0.113068
C	1.767122	1.879141	-0.259148
C	-0.649178	-0.547272	0.824475
C	-1.544762	0.201246	1.569029
C	-1.070264	-0.965452	-0.421805
C	3.060726	2.415685	-0.827647
C	0.539455	2.481741	-0.902826
C	3.343718	-2.511837	-0.688506
C	3.892986	-1.713087	-1.843883
H	-5.690824	0.226230	-2.359755
H	-4.655355	-1.164843	-2.063072
H	-3.979490	0.307151	-2.759081
H	-4.414262	2.440933	0.322559
H	-3.780910	2.431000	-1.325128
H	-5.516604	2.302539	-1.044327
H	-6.503031	0.175539	-0.042079
H	-5.406353	0.317901	1.329126
H	-5.454452	-1.174252	0.386524
H	1.739301	2.057918	0.819219
H	-1.280708	0.551926	2.561306
H	-0.445683	-1.572997	-1.066909
H	3.115265	3.491408	-0.660092
H	3.925455	1.959477	-0.345763
H	3.123404	2.237927	-1.902228
H	0.520504	2.291875	-1.976883
H	0.549758	3.561278	-0.753603
H	-0.380346	2.095887	-0.462769
H	4.059668	-2.561677	0.134030
H	3.112053	-3.530290	-0.994492
H	4.772125	-2.227306	-2.233101
H	3.169393	-1.627754	-2.654140
H	4.206277	-0.712003	-1.545751

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	1.915178
P2	O5	1.590057
P2	O4	1.624849
P2	O3	1.589455
O3	C13	1.460389
O4	C14	1.371753
O5	C19	1.444310
N6	C15	1.319800
N6	C12	1.333261
N7	C12	1.325757
N7	C16	1.326879
C8	C10	1.533280
C8	C12	1.515732
C8	C9	1.525946
C8	C11	1.533116
C9	H22	1.090237
C9	H21	1.091370
C9	H23	1.090351
C10	H25	1.091878
C10	H26	1.091403
C10	H24	1.089911
C11	H29	1.091891
C11	H27	1.091561
C11	H28	1.089693
C13	H30	1.093440
C13	C17	1.511450
C13	C18	1.511494
C14	C15	1.384453
C14	C16	1.380363
C15	H31	1.085041
C16	H32	1.084146
C17	H33	1.090059
C17	H35	1.090986
C17	H34	1.089997
C18	H38	1.090214
C18	H37	1.089850
C18	H36	1.090874
C19	H39	1.091620
C19	C20	1.508175
C19	H40	1.088367
C20	H43	1.090506
C20	H41	1.090320
C20	H42	1.089672

Solvation input


CPCM Dielectric	-0.02305613Eh
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	-1584.18465486	Eh
Nuclear Repulsion	2029.16147385	Eh
Electronic Energy	-3613.34612870	Eh
One Electron Energy	-6206.89016249	Eh
Two Electron Energy	2593.54403378	Eh
Potential Energy	-3163.09050023	Eh
Kinetic Energy	1578.90584537	Eh
Virial Ratio	2.00334333
Dispersion correction	-0.022681586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14442	16.48054	0.33612
y	12.52666	-12.00832	0.51834
z	-18.61107	17.23407	-1.37700
μ [Debye]			3.83615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18465486	Eh
Final Single Point Energy	-1584.20733644
CPCM Dielectric	-0.02305613	Eh
Nuclear Repulsion	2029.16147385	Eh
Dispersion correction	-0.022681586	Eh

Report data

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