Phosmet_CONF37_gas

Title:	Phosmet_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381218
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_gas
S	-1.650153	-1.590483	-0.633787
S	-3.032494	0.905443	-2.284642
P	-1.958564	0.457379	-0.769271
O	1.539548	-2.650761	-0.620731
O	0.267670	0.561689	2.357881
O	-0.461998	1.029384	-0.706309
O	-2.505568	0.940009	0.664840
N	0.593933	-1.208086	0.905761
C	2.699167	-0.674819	0.178658
C	2.306805	0.297868	1.080677
C	1.597760	-1.659796	0.049365
C	0.942677	-0.026175	1.560718
C	-0.713623	-1.773058	0.935905
C	3.933008	-0.633922	-0.434669
C	3.129385	1.352868	1.411986
C	4.770387	0.430215	-0.113733
C	4.375542	1.407572	0.795348
C	-0.236183	2.437025	-0.762725
C	-3.878581	0.772340	0.990403
H	-0.661552	-2.851600	1.082588
H	-1.266105	-1.331158	1.761481
H	4.233766	-1.397316	-1.139357
H	2.816263	2.105268	2.123439
H	5.745385	0.501207	-0.576939
H	5.051048	2.220661	1.025360
H	-0.769702	2.885035	-1.602373
H	0.833169	2.573993	-0.902239
H	-0.543545	2.916479	0.165982
H	-4.016623	1.185544	1.986408
H	-4.157373	-0.283763	1.000059
H	-4.519066	1.297903	0.281658

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	1.836942
S1	P3	2.075382
S2	P3	1.910611
P3	O6	1.603391
P3	O7	1.608981
O4	C11	1.197676
O5	C12	1.198619
O6	C18	1.426754
O7	C19	1.421010
N8	C11	1.394677
N8	C12	1.395530
N8	C13	1.424712
C9	C10	1.383368
C9	C11	1.483238
C9	C14	1.378480
C10	C15	1.378198
C10	C12	1.481988
C13	H21	1.087239
C13	H20	1.089716
C14	H22	1.081578
C14	C16	1.391615
C15	C17	1.391453
C15	H23	1.081812
C16	C17	1.391962
C16	H24	1.081767
C17	H25	1.081817
C18	H28	1.089424
C18	H26	1.091038
C18	H27	1.087078
C19	H30	1.092324
C19	H29	1.087115
C19	H31	1.090301

Total SCF energy

	Value	Units
Total Energy	-1920.00207059	Eh
Nuclear Repulsion	1990.22230570	Eh
Electronic Energy	-3910.22437629	Eh
One Electron Energy	-6599.42383453	Eh
Two Electron Energy	2689.19945825	Eh
Potential Energy	-3834.78550194	Eh
Kinetic Energy	1914.78343135	Eh
Virial Ratio	2.00272545
Dispersion correction	-0.017612264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15154	-2.85695	1.29459
y	8.60688	-7.78785	0.81903
z	5.81561	-4.62334	1.19227
μ [Debye]			4.93415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00207059	Eh
Final Single Point Energy	-1920.01968285
Nuclear Repulsion	1990.2223057	Eh
Dispersion correction	-0.017612264	Eh

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