Methidathion_CONF79_gas

Title:	Methidathion_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382203
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H11N2O4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Methidathion_CONF79_gas
S	0.844785	0.648474	0.124796
S	-3.867092	0.069877	0.178548
S	3.686453	0.416898	1.728557
P	2.492390	-0.547072	0.593079
O	3.042821	-1.077147	-0.817583
O	1.913113	-1.951619	1.086690
O	-4.037841	1.994382	-1.598868
O	-1.948144	-1.617596	0.988946
N	-1.531641	-0.211273	-0.784457
N	-2.056632	0.830499	-1.488385
C	-0.142329	-0.494465	-0.938370
C	-2.276024	-0.755780	0.224713
C	-3.247496	1.067596	-1.105657
C	3.804791	-0.191472	-1.627946
C	1.317948	-2.055741	2.379176
C	-3.503181	2.787520	-2.654137
H	0.048474	-1.524938	-0.650426
H	0.127075	-0.349509	-1.980540
H	4.699305	0.150217	-1.106178
H	3.216518	0.679712	-1.926557
H	4.092702	-0.749170	-2.515446
H	2.002891	-1.707100	3.152618
H	1.100226	-3.108879	2.533295
H	0.387548	-1.490275	2.428317
H	-3.238868	2.171961	-3.514693
H	-2.618840	3.335151	-2.327007
H	-4.289130	3.484892	-2.927344

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	P4	2.088833
S1	C11	1.846896
S2	C12	1.793136
S2	C13	1.740266
S3	P4	1.909014
P4	O6	1.597487
P4	O5	1.604344
O5	C14	1.421867
O6	C15	1.426739
O7	C13	1.314091
O7	C16	1.424262
O8	C12	1.197616
N9	N10	1.362505
N9	C11	1.426210
N9	C12	1.367120
N10	C13	1.273127
C11	H18	1.086144
C11	H17	1.086827
C14	H21	1.087003
C14	H19	1.090481
C14	H20	1.092792
C15	H24	1.089867
C15	H22	1.090371
C15	H23	1.086396
C16	H26	1.090400
C16	H25	1.090564
C16	H27	1.085673

Total SCF energy

	Value	Units
Total Energy	-2181.76728528	Eh
Nuclear Repulsion	1737.11855060	Eh
Electronic Energy	-3918.88583589	Eh
One Electron Energy	-6462.50651197	Eh
Two Electron Energy	2543.62067608	Eh
Potential Energy	-4358.28814454	Eh
Kinetic Energy	2176.52085926	Eh
Virial Ratio	2.00241046
Dispersion correction	-0.012110800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.25598	-4.20207	-0.94609
y	1.54058	-1.01946	0.52111
z	-8.66416	6.94664	-1.71751
μ [Debye]			5.15709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2181.76728528	Eh
Final Single Point Energy	-2181.77939608
Nuclear Repulsion	1737.1185506	Eh
Dispersion correction	-0.012110800	Eh

Report data

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