Phosmet_CONF16_gas

Title:	Phosmet_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381230
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_CONF16_gas
S	-1.952165	0.066404	1.603541
S	-3.643630	0.990156	-1.099156
P	-2.128178	0.013699	-0.465753
O	0.969182	-2.217857	-0.297092
O	1.036174	1.242606	2.676979
O	-2.034738	-1.549935	-0.771924
O	-0.699554	0.511525	-1.036548
N	0.704613	-0.609028	1.345678
C	2.409761	-0.279090	-0.146821
C	2.445984	0.760486	0.764937
C	1.296783	-1.187688	0.219000
C	1.345991	0.563516	1.739141
C	-0.524192	-1.049567	1.919773
C	3.305738	-0.356372	-1.191290
C	3.379799	1.770466	0.673601
C	4.248138	0.661694	-1.299240
C	4.285664	1.707094	-0.380742
C	-2.025705	-2.022261	-2.117557
C	-0.406060	1.903299	-1.064058
H	-0.746319	-2.049588	1.557543
H	-0.450312	-1.073093	3.006613
H	3.272151	-1.172984	-1.899775
H	3.401689	2.579717	1.391017
H	4.964602	0.642896	-2.109456
H	5.031497	2.482569	-0.492161
H	-1.059963	-1.837741	-2.586193
H	-2.817118	-1.550650	-2.702591
H	-2.202558	-3.093377	-2.073745
H	-0.427693	2.333860	-0.059860
H	-1.117198	2.440967	-1.691985
H	0.596766	2.004908	-1.472805

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	1.839701
S1	P3	2.077435
S2	P3	1.910828
P3	O7	1.616974
P3	O6	1.596065
O4	C11	1.197882
O5	C12	1.198620
O6	C18	1.426149
O7	C19	1.422649
N8	C11	1.398183
N8	C12	1.393212
N8	C13	1.426051
C9	C11	1.482598
C9	C14	1.378283
C9	C10	1.383233
C10	C15	1.378554
C10	C12	1.482517
C13	H20	1.086551
C13	H21	1.089602
C14	H22	1.081635
C14	C16	1.391485
C15	H23	1.081689
C15	C17	1.391491
C16	H24	1.081723
C16	C17	1.392088
C17	H25	1.081685
C18	H28	1.086502
C18	H26	1.089185
C18	H27	1.091337
C19	H31	1.087685
C19	H30	1.090457
C19	H29	1.092824

Total SCF energy

	Value	Units
Total Energy	-1920.00225225	Eh
Nuclear Repulsion	2011.53898824	Eh
Electronic Energy	-3931.54124049	Eh
One Electron Energy	-6641.84626010	Eh
Two Electron Energy	2710.30501961	Eh
Potential Energy	-3834.77633422	Eh
Kinetic Energy	1914.77408197	Eh
Virial Ratio	2.00273044
Dispersion correction	-0.018872744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.02051	-7.84998	2.17053
y	0.71022	-0.79247	-0.08225
z	-8.47557	7.68845	-0.78712
μ [Debye]			5.87234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00225225	Eh
Final Single Point Energy	-1920.02112499
Nuclear Repulsion	2011.53898824	Eh
Dispersion correction	-0.018872744	Eh

Report data

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