Disulfoton_CONF119_gas

Title:	Disulfoton_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384816
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_CONF119_gas
S	0.130844	-0.450796	-1.650615
S	-3.493257	-1.845787	0.520211
S	-0.151479	1.623308	1.040050
P	0.990039	0.462407	0.031426
O	1.619143	-0.694687	0.929973
O	2.301525	1.101854	-0.638839
C	-1.597203	-0.617466	-1.082014
C	-1.773298	-1.688861	-0.024466
C	2.545308	-1.675639	0.445793
C	2.225599	2.297256	-1.424617
C	-3.675837	-0.357700	1.557994
C	3.952030	-1.356144	0.895380
C	3.620552	2.852764	-1.577615
C	-4.393998	0.790696	0.872333
H	-2.174534	-0.855791	-1.975215
H	-1.915179	0.359843	-0.721981
H	-1.142775	-1.494347	0.844401
H	-1.486178	-2.664148	-0.420032
H	2.213489	-2.627073	0.862506
H	2.488640	-1.764645	-0.642262
H	1.787584	2.059391	-2.397506
H	1.570579	3.018407	-0.929452
H	-4.226893	-0.672431	2.445187
H	-2.683232	-0.052316	1.894378
H	4.313642	-0.429925	0.452733
H	4.007462	-1.266196	1.979643
H	4.622731	-2.160959	0.592616
H	4.046893	3.120854	-0.611710
H	4.285038	2.138906	-2.063587
H	3.588705	3.752250	-2.192137
H	-4.526587	1.622741	1.565962
H	-3.833619	1.162274	0.016036
H	-5.378718	0.487528	0.518786

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	2.097956
S1	C7	1.826809
S2	C11	1.823385
S2	C8	1.810955
S3	P4	1.915222
P4	O6	1.605660
P4	O5	1.594373
O5	C9	1.433345
O6	C10	1.432549
C7	C8	1.515686
C7	H15	1.089916
C7	H16	1.088974
C8	H17	1.091020
C8	H18	1.090915
C9	H19	1.090404
C9	H20	1.093159
C9	C12	1.510984
C10	C13	1.509268
C10	H22	1.092840
C10	H21	1.093138
C11	C14	1.518124
C11	H24	1.091640
C11	H23	1.090793
C12	H26	1.089399
C12	H25	1.088385
C12	H27	1.090520
C13	H28	1.089317
C13	H30	1.089829
C13	H29	1.089635
C14	H31	1.091329
C14	H32	1.088733
C14	H33	1.089302

Total SCF energy

	Value	Units
Total Energy	-2002.86562640	Eh
Nuclear Repulsion	1533.85472843	Eh
Electronic Energy	-3536.72035483	Eh
One Electron Energy	-5810.56801079	Eh
Two Electron Energy	2273.84765596	Eh
Potential Energy	-4000.76129726	Eh
Kinetic Energy	1997.89567086	Eh
Virial Ratio	2.00248760
Dispersion correction	-0.015453369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66165	-3.59655	1.06510
y	2.74947	-2.78388	-0.03441
z	-0.62510	-0.08835	-0.71344
μ [Debye]			3.25968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8656264	Eh
Final Single Point Energy	-2002.88107977
Nuclear Repulsion	1533.85472843	Eh
Dispersion correction	-0.015453369	Eh

Report data

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