Phosmet_CONF37_water

Title:	Phosmet_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381185
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF37_water
S	-1.734077	-1.644890	-0.619042
S	-2.976814	0.913079	-2.270893
P	-1.867121	0.418349	-0.783730
O	1.458252	-2.553992	-0.752852
O	0.131417	0.379775	2.470178
O	-0.327365	0.846096	-0.834782
O	-2.290844	0.994105	0.650917
N	0.518482	-1.302422	0.934712
C	2.566293	-0.606422	0.172974
C	2.157812	0.284935	1.151239
C	1.507574	-1.622714	0.010117
C	0.829372	-0.137234	1.635213
C	-0.776283	-1.903173	0.932091
C	3.765236	-0.453560	-0.488951
C	2.926604	1.369693	1.512325
C	4.551260	0.640895	-0.134435
C	4.139463	1.536295	0.847835
C	0.057517	2.227757	-0.906970
C	-3.645115	0.893355	1.102409
H	-0.702749	-2.986613	1.017161
H	-1.344375	-1.539814	1.783743
H	4.084981	-1.147420	-1.254710
H	2.604960	2.068093	2.273196
H	5.497929	0.799765	-0.632743
H	4.772992	2.376698	1.096917
H	-0.525676	2.760016	-1.659247
H	1.105216	2.244280	-1.194136
H	-0.061665	2.714211	0.059936
H	-3.677518	1.340079	2.091926
H	-3.962558	-0.147667	1.169859
H	-4.319108	1.434149	0.438839

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	C13	1.841221
S1	P3	2.074073
S2	P3	1.920372
P3	O6	1.598882
P3	O7	1.602887
O4	C11	1.204920
O5	C12	1.204826
O6	C18	1.436082
O7	C19	1.431099
N8	C11	1.391318
N8	C12	1.394639
N8	C13	1.427349
C9	C10	1.385055
C9	C11	1.476570
C9	C14	1.378033
C10	C15	1.377724
C10	C12	1.475537
C13	H21	1.086310
C13	H20	1.089260
C14	H22	1.081696
C14	C16	1.393322
C15	C17	1.392957
C15	H23	1.081731
C16	C17	1.391464
C16	H24	1.081542
C17	H25	1.081517
C18	H28	1.088921
C18	H26	1.090566
C18	H27	1.086467
C19	H29	1.086166
C19	H31	1.089518
C19	H30	1.090434

Solvation input


CPCM Dielectric	-0.03776231Eh
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	-1920.01905828	Eh
Nuclear Repulsion	2010.83298221	Eh
Electronic Energy	-3930.85204049	Eh
One Electron Energy	-6641.21859004	Eh
Two Electron Energy	2710.36654955	Eh
Potential Energy	-3834.74144006	Eh
Kinetic Energy	1914.72238178	Eh
Virial Ratio	2.00276629
Dispersion correction	-0.018577591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96508	-2.94982	2.01525
y	8.85022	-7.63278	1.21744
z	5.81224	-3.97987	1.83236
μ [Debye]			7.58332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.01905828	Eh
Final Single Point Energy	-1920.03763587
CPCM Dielectric	-0.03776231	Eh
Nuclear Repulsion	2010.83298221	Eh
Dispersion correction	-0.018577591	Eh

Report data

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