Phosmet_CONF33_gas

Title:	Phosmet_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381222
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_CONF33_gas
S	-1.702317	-0.434005	1.719957
S	-3.507552	1.524065	-0.232111
P	-1.999683	0.351086	-0.179683
O	0.859684	-2.141191	-1.113059
O	1.406819	0.304280	2.699677
O	-2.023198	-0.890111	-1.199668
O	-0.554259	0.957502	-0.525351
N	0.861339	-1.089555	0.946840
C	2.410158	-0.364295	-0.574570
C	2.576489	0.383343	0.577067
C	1.298808	-1.319693	-0.359304
C	1.582317	-0.074526	1.577368
C	-0.335078	-1.644105	1.484001
C	3.192086	-0.160340	-1.691049
C	3.532258	1.372958	0.663029
C	4.155852	0.840751	-1.618827
C	4.321991	1.595747	-0.461018
C	-3.184412	-1.702028	-1.303001
C	-0.358438	1.698493	-1.728082
H	-0.658866	-2.459004	0.841362
H	-0.165581	-2.032907	2.488028
H	3.057048	-0.753399	-2.585581
H	3.656399	1.955457	1.565919
H	4.788113	1.037580	-2.474224
H	5.079269	2.367909	-0.437171
H	-2.959761	-2.478658	-2.029621
H	-4.043486	-1.119831	-1.638374
H	-3.428458	-2.169351	-0.345843
H	-1.103933	2.488938	-1.825814
H	-0.402356	1.046324	-2.600839
H	0.632383	2.141209	-1.661073

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	2.076879
S1	C13	1.841021
S2	P3	1.911098
P3	O6	1.606702
P3	O7	1.605141
O4	C11	1.198264
O5	C12	1.197444
O6	C18	1.420671
O7	C19	1.426175
N8	C11	1.396551
N8	C12	1.395585
N8	C13	1.423897
C9	C11	1.481291
C9	C14	1.378236
C9	C10	1.383075
C10	C15	1.378485
C10	C12	1.482776
C13	H21	1.089939
C13	H20	1.087145
C14	H22	1.081731
C14	C16	1.391490
C15	H23	1.081631
C15	C17	1.391688
C16	C17	1.392172
C16	H24	1.081758
C17	H25	1.081791
C18	H28	1.092749
C18	H26	1.087014
C18	H27	1.090613
C19	H31	1.087297
C19	H30	1.090393
C19	H29	1.090925

Total SCF energy

	Value	Units
Total Energy	-1920.00050196	Eh
Nuclear Repulsion	2008.99193428	Eh
Electronic Energy	-3928.99243624	Eh
One Electron Energy	-6636.90800288	Eh
Two Electron Energy	2707.91556664	Eh
Potential Energy	-3834.78056975	Eh
Kinetic Energy	1914.78006779	Eh
Virial Ratio	2.00272639
Dispersion correction	-0.018352503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68429	-4.15002	1.53427
y	-0.67486	0.29560	-0.37926
z	-9.95826	8.82476	-1.13350
μ [Debye]			4.94355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00050196	Eh
Final Single Point Energy	-1920.01885446
Nuclear Repulsion	2008.99193428	Eh
Dispersion correction	-0.018352503	Eh

Report data

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