Phosmet_CONF43_gas

Title:	Phosmet_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381215
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_CONF43_gas
S	-1.727274	-1.293449	-0.121128
S	-2.557964	1.603614	-1.744711
P	-2.356395	0.697816	-0.066018
O	1.301559	-3.024478	0.126154
O	1.053918	1.378696	-1.029838
O	-1.358053	1.338436	1.005055
O	-3.690691	0.524390	0.811704
N	0.905438	-0.897599	-0.663832
C	2.736704	-1.151221	0.688997
C	2.657985	0.183705	0.334181
C	1.600394	-1.865673	0.060189
C	1.466776	0.371236	-0.529074
C	-0.340462	-1.170325	-1.305762
C	3.742263	-1.624966	1.503527
C	3.583297	1.105071	0.774836
C	4.680407	-0.703297	1.958208
C	4.602607	0.639334	1.599510
C	-1.152805	2.748823	1.065309
C	-4.915393	0.170865	0.179324
H	-0.559033	-0.397530	-2.043348
H	-0.291728	-2.135896	-1.804860
H	3.795562	-2.669496	1.778945
H	3.516524	2.146659	0.490865
H	5.484372	-1.032676	2.602582
H	5.348002	1.330189	1.970151
H	-0.920183	3.156696	0.082524
H	-0.308835	2.906941	1.731755
H	-2.030130	3.253822	1.471273
H	-5.674280	0.152966	0.957472
H	-4.854947	-0.817139	-0.281519
H	-5.189590	0.899941	-0.583576

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	P3	2.089011
S1	C13	1.828049
S2	P3	1.918101
P3	O6	1.598211
P3	O7	1.606493
O4	C11	1.198534
O5	C12	1.198412
O6	C18	1.426516
O7	C19	1.422947
N8	C11	1.394395
N8	C12	1.393988
N8	C13	1.427838
C9	C14	1.378057
C9	C11	1.482242
C9	C10	1.383517
C10	C12	1.483023
C10	C15	1.378149
C13	H21	1.088026
C13	H20	1.090421
C14	C16	1.391518
C14	H22	1.081545
C15	H23	1.081667
C15	C17	1.391399
C16	C17	1.391896
C16	H24	1.081697
C17	H25	1.081790
C18	H27	1.086939
C18	H28	1.090656
C18	H26	1.089192
C19	H29	1.087081
C19	H30	1.091871
C19	H31	1.090299

Total SCF energy

	Value	Units
Total Energy	-1920.00334249	Eh
Nuclear Repulsion	1947.90707786	Eh
Electronic Energy	-3867.91042035	Eh
One Electron Energy	-6515.12860529	Eh
Two Electron Energy	2647.21818494	Eh
Potential Energy	-3834.79078254	Eh
Kinetic Energy	1914.78744005	Eh
Virial Ratio	2.00272401
Dispersion correction	-0.015703359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21361	-0.19260	1.02102
y	5.29128	-4.98889	0.30239
z	5.25494	-4.30525	0.94969
μ [Debye]			3.62670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00334249	Eh
Final Single Point Energy	-1920.01904585
Nuclear Repulsion	1947.90707786	Eh
Dispersion correction	-0.015703359	Eh

Report data

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