Disulfoton_CONF42_gas

Title:	Disulfoton_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384761
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF42_gas
S	0.437788	-1.486692	-1.186642
S	-3.820870	-1.025727	-0.034443
S	0.351567	0.997966	1.196518
P	1.197967	0.267240	-0.376883
O	2.744667	-0.126601	-0.225876
O	1.204287	1.234212	-1.651075
C	-1.346886	-1.068292	-1.237313
C	-2.077307	-1.517513	0.013262
C	3.308420	-0.555676	1.019802
C	1.276118	2.659876	-1.521090
C	-3.684047	0.699580	0.523678
C	2.881641	-1.953430	1.406453
C	2.622906	3.138178	-1.028140
C	-3.510390	0.839244	2.023809
H	-1.742027	-1.568533	-2.120930
H	-1.453436	0.002901	-1.405859
H	-1.599463	-1.116152	0.906992
H	-2.057575	-2.604817	0.094988
H	4.385845	-0.506706	0.866348
H	3.043764	0.157840	1.803665
H	1.071991	3.036915	-2.522632
H	0.478663	3.004604	-0.858407
H	-2.865140	1.188732	-0.007491
H	-4.605190	1.181530	0.192519
H	3.095072	-2.671473	0.615242
H	3.427445	-2.262541	2.298397
H	1.817611	-1.999993	1.636473
H	2.794176	2.851451	0.009126
H	3.434005	2.742701	-1.638218
H	2.660587	4.226679	-1.078751
H	-4.337095	0.374674	2.559315
H	-2.582884	0.378303	2.361495
H	-3.468765	1.892889	2.305368

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	1.833763
S1	P4	2.076020
S2	C8	1.812220
S2	C11	1.818489
S3	P4	1.930270
P4	O6	1.599575
P4	O5	1.603183
O5	C9	1.433051
O6	C10	1.433378
C7	H16	1.089594
C7	H15	1.089567
C7	C8	1.516329
C8	H18	1.090550
C8	H17	1.090036
C9	C12	1.511739
C9	H19	1.089399
C9	H20	1.092515
C10	H22	1.092667
C10	C13	1.511824
C10	H21	1.089455
C11	H23	1.091796
C11	H24	1.091076
C11	C14	1.516593
C12	H27	1.089604
C12	H26	1.090420
C12	H25	1.089566
C13	H30	1.090328
C13	H28	1.089709
C13	H29	1.089256
C14	H31	1.089051
C14	H33	1.091410
C14	H32	1.089388

Total SCF energy

	Value	Units
Total Energy	-2002.86566658	Eh
Nuclear Repulsion	1551.67753101	Eh
Electronic Energy	-3554.54319759	Eh
One Electron Energy	-5846.33074181	Eh
Two Electron Energy	2291.78754422	Eh
Potential Energy	-4000.76512432	Eh
Kinetic Energy	1997.89945774	Eh
Virial Ratio	2.00248572
Dispersion correction	-0.016060094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58878	0.20787	0.79665
y	6.83275	-6.33753	0.49522
z	7.30863	-7.36268	-0.05405
μ [Debye]			2.38823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86566658	Eh
Final Single Point Energy	-2002.88172667
Nuclear Repulsion	1551.67753101	Eh
Dispersion correction	-0.016060094	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License