Demeton-S-methyl_CONF27_water

Title:	Demeton-S-methyl_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385285
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Demeton-S-methyl_CONF27_water
S	0.908585	1.469563	0.179872
S	-3.461089	0.739109	0.092416
P	1.442922	-0.523630	-0.123036
O	2.172949	-0.940398	1.234489
O	2.643065	-0.545645	-1.161958
O	0.332134	-1.392691	-0.574352
C	-0.836992	1.446235	-0.380200
C	-1.767321	0.942531	0.705688
C	-3.300484	-0.825080	-0.822449
C	-3.159991	-2.046137	0.064445
C	1.408069	-1.066074	2.440497
C	3.841504	0.220068	-0.997118
H	-0.903389	0.864941	-1.296793
H	-1.062063	2.481902	-0.633127
H	-1.814963	1.660776	1.524787
H	-1.421897	0.000243	1.130755
H	-4.206673	-0.894968	-1.426086
H	-2.468250	-0.750019	-1.524103
H	-2.274196	-1.996033	0.697381
H	-4.029111	-2.166818	0.710149
H	-3.068623	-2.944074	-0.549182
H	2.097327	-1.382794	3.218346
H	0.622733	-1.813920	2.332644
H	0.964302	-0.110823	2.724577
H	3.622079	1.280551	-0.862130
H	4.417829	0.098814	-1.910118
H	4.427065	-0.141467	-0.153046

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	C7	1.833375
S1	P3	2.085686
S2	C8	1.812825
S2	C9	1.819192
P3	O4	1.596718
P3	O6	1.480812
P3	O5	1.587510
O4	C11	1.433629
O5	C12	1.431693
C7	C8	1.516042
C7	H14	1.089603
C7	H13	1.087407
C8	H16	1.089911
C8	H15	1.090444
C9	H18	1.091131
C9	C10	1.515684
C9	H17	1.091073
C10	H19	1.089840
C10	H20	1.089434
C10	H21	1.091411
C11	H23	1.089797
C11	H22	1.086479
C11	H24	1.090933
C12	H27	1.089058
C12	H26	1.086472
C12	H25	1.091326

Solvation input


CPCM Dielectric	-0.02798141Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1601.28181173	Eh
Nuclear Repulsion	1157.62999067	Eh
Electronic Energy	-2758.91180240	Eh
One Electron Energy	-4508.48303767	Eh
Two Electron Energy	1749.57123527	Eh
Potential Energy	-3198.29553847	Eh
Kinetic Energy	1597.01372674	Eh
Virial Ratio	2.00267254
Dispersion correction	-0.011684329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.59381	6.83938	1.24557
y	-4.33355	5.16722	0.83367
z	3.08641	-2.11684	0.96957
μ [Debye]			4.53733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28181173	Eh
Final Single Point Energy	-1601.29349605
CPCM Dielectric	-0.02798141	Eh
Nuclear Repulsion	1157.62999067	Eh
Dispersion correction	-0.011684329	Eh

Report data

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