Demeton-S-methyl_CONF157_gas

Title:	Demeton-S-methyl_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385424
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_CONF157_gas
S	0.652865	1.486306	0.659758
S	-3.215038	0.597591	-1.343737
P	1.515601	-0.370526	0.308199
O	2.202410	-0.699258	1.708088
O	2.807873	-0.040093	-0.583633
O	0.595027	-1.384487	-0.245023
C	-1.110295	1.067479	0.391002
C	-1.479682	1.042239	-1.078491
C	-3.188693	-1.169580	-0.889069
C	-3.862100	-1.453229	0.441927
C	2.929473	-1.914274	1.877335
C	2.633576	0.254247	-1.963684
H	-1.671560	1.839150	0.917474
H	-1.320443	0.117448	0.876861
H	-0.843680	0.348058	-1.626669
H	-1.347920	2.031283	-1.519872
H	-3.692419	-1.710157	-1.691143
H	-2.149904	-1.504581	-0.885400
H	-3.854828	-2.524017	0.652560
H	-3.355572	-0.947117	1.263099
H	-4.898974	-1.119325	0.440915
H	3.871305	-1.888741	1.327897
H	2.346833	-2.777996	1.554866
H	3.142152	-2.007336	2.939299
H	2.216245	-0.596596	-2.503578
H	3.616051	0.487767	-2.367194
H	1.981668	1.120144	-2.102422

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	2.077434
S1	C7	1.832042
S2	C8	1.810947
S2	C9	1.824914
P3	O5	1.604530
P3	O4	1.593568
P3	O6	1.477034
O4	C11	1.426019
O5	C12	1.421814
C7	H14	1.087557
C7	H13	1.089801
C7	C8	1.515419
C8	H15	1.089442
C8	H16	1.091048
C9	H18	1.091477
C9	H17	1.090544
C9	C10	1.518382
C10	H20	1.089515
C10	H21	1.089312
C10	H19	1.091332
C11	H24	1.087042
C11	H23	1.090629
C11	H22	1.090679
C12	H25	1.090681
C12	H26	1.087478
C12	H27	1.092708

Total SCF energy

	Value	Units
Total Energy	-1601.27002188	Eh
Nuclear Repulsion	1146.84569864	Eh
Electronic Energy	-2748.11572052	Eh
One Electron Energy	-4486.48584599	Eh
Two Electron Energy	1738.37012547	Eh
Potential Energy	-3198.33251171	Eh
Kinetic Energy	1597.06248983	Eh
Virial Ratio	2.00263454
Dispersion correction	-0.011065194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76070	7.59607	0.83538
y	-7.53041	7.23034	-0.30006
z	-1.89861	1.92401	0.02540
μ [Debye]			2.25710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27002188	Eh
Final Single Point Energy	-1601.28108708
Nuclear Repulsion	1146.84569864	Eh
Dispersion correction	-0.011065194	Eh

Report data

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