Phosmet_CONF3_gas

Title:	Phosmet_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381224
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_CONF3_gas
S	-1.326179	-0.336874	-1.457112
S	-2.829323	1.935191	0.618132
P	-2.526393	0.085377	0.205858
O	0.605805	0.869719	1.385697
O	2.252943	0.112003	-2.796479
O	-1.915745	-0.843353	1.347339
O	-3.825595	-0.770807	-0.200246
N	1.141835	0.641318	-0.844031
C	2.758422	0.028652	0.656351
C	3.260070	-0.197703	-0.613199
C	1.380260	0.558735	0.525563
C	2.217737	0.175162	-1.599872
C	-0.111780	1.026938	-1.407612
C	3.503766	-0.231870	1.785583
C	4.531731	-0.691329	-0.810722
C	4.788120	-0.734133	1.599449
C	5.294168	-0.958523	0.322297
C	-2.108119	-0.544836	2.727006
C	-4.768665	-0.229612	-1.116197
H	-0.545582	1.861656	-0.854954
H	0.050037	1.330002	-2.439472
H	3.104391	-0.052456	2.774595
H	4.917905	-0.863800	-1.806237
H	5.405868	-0.954290	2.459712
H	6.297058	-1.348383	0.211466
H	-3.144150	-0.712231	3.024362
H	-1.828038	0.483427	2.950458
H	-1.463434	-1.223749	3.278911
H	-5.190030	0.704499	-0.742430
H	-5.559518	-0.967800	-1.225076
H	-4.315350	-0.047145	-2.093306

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	1.826800
S1	P3	2.093867
S2	P3	1.919257
P3	O6	1.593239
P3	O7	1.608073
O4	C11	1.198467
O5	C12	1.198790
O6	C18	1.424641
O7	C19	1.421703
N8	C11	1.392643
N8	C12	1.395049
N8	C13	1.427542
C9	C10	1.383707
C9	C11	1.482371
C9	C14	1.377888
C10	C12	1.482906
C10	C15	1.378334
C13	H21	1.087551
C13	H20	1.091040
C14	C16	1.391574
C14	H22	1.081589
C15	C17	1.391558
C15	H23	1.081632
C16	C17	1.391960
C16	H24	1.081727
C17	H25	1.081694
C18	H28	1.086803
C18	H26	1.090780
C18	H27	1.088899
C19	H29	1.090786
C19	H31	1.092488
C19	H30	1.087302

Total SCF energy

	Value	Units
Total Energy	-1920.00369683	Eh
Nuclear Repulsion	1925.42453219	Eh
Electronic Energy	-3845.42822902	Eh
One Electron Energy	-6470.22459193	Eh
Two Electron Energy	2624.79636291	Eh
Potential Energy	-3834.78931470	Eh
Kinetic Energy	1914.78561787	Eh
Virial Ratio	2.00272515
Dispersion correction	-0.014940395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03808	1.01499	1.05308
y	-2.76709	2.16094	-0.60615
z	5.22794	-4.61787	0.61007
μ [Debye]			3.45588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00369683	Eh
Final Single Point Energy	-1920.01863722
Nuclear Repulsion	1925.42453219	Eh
Dispersion correction	-0.014940395	Eh

Report data

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