Disulfoton_CONF923_octanol

Title:	Disulfoton_CONF923_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384564
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_CONF923_octanol
S	-0.374881	0.761675	1.964256
S	-3.693427	-0.660690	-0.615352
S	2.873934	0.182181	1.774266
P	1.230698	0.205979	0.774169
O	0.751669	-1.167418	0.116456
O	1.192570	1.169285	-0.508710
C	-1.765830	0.741883	0.765601
C	-2.485106	-0.593715	0.735395
C	1.655878	-2.079569	-0.539315
C	1.535844	2.561446	-0.418450
C	-2.589182	-0.987508	-2.024733
C	2.071779	-1.608794	-1.911594
C	1.597538	3.120187	-1.817344
C	-2.082063	-2.414092	-2.088452
H	-1.387347	1.031821	-0.213619
H	-2.439685	1.534553	1.091601
H	-3.040839	-0.746514	1.661493
H	-1.790942	-1.427423	0.642960
H	2.524958	-2.248890	0.100290
H	1.102595	-3.015111	-0.603255
H	0.780645	3.081188	0.177135
H	2.498215	2.670034	0.087688
H	-3.178645	-0.751115	-2.912270
H	-1.760601	-0.276439	-2.005638
H	1.206867	-1.382530	-2.536513
H	2.715935	-0.730733	-1.872051
H	2.635015	-2.406332	-2.398051
H	0.640336	3.025214	-2.331111
H	1.848075	4.180184	-1.769990
H	2.364194	2.621962	-2.411830
H	-2.905954	-3.122938	-2.171602
H	-1.437244	-2.546173	-2.959751
H	-1.499067	-2.680781	-1.206708

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	1.836275
S1	P4	2.074365
S2	C8	1.813572
S2	C11	1.820033
S3	P4	1.923794
P4	O5	1.596332
P4	O6	1.604740
O5	C9	1.442099
O6	C10	1.436696
C7	C8	1.517265
C7	H16	1.090267
C7	H15	1.089121
C8	H18	1.088796
C8	H17	1.090800
C9	H20	1.088783
C9	H19	1.092275
C9	C12	1.509222
C10	H22	1.092760
C10	H21	1.093242
C10	C13	1.507615
C11	C14	1.515378
C11	H23	1.091362
C11	H24	1.092030
C12	H27	1.090845
C12	H25	1.090776
C12	H26	1.089721
C13	H29	1.090232
C13	H30	1.090598
C13	H28	1.090510
C14	H32	1.091970
C14	H31	1.090033
C14	H33	1.090174

Solvation input


CPCM Dielectric	-0.01833399Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.88697455	Eh
Nuclear Repulsion	1555.18919566	Eh
Electronic Energy	-3558.07617020	Eh
One Electron Energy	-5852.99996465	Eh
Two Electron Energy	2294.92379445	Eh
Potential Energy	-4000.72896669	Eh
Kinetic Energy	1997.84199214	Eh
Virial Ratio	2.00252522
Dispersion correction	-0.017061459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40058	2.04703	-0.35355
y	-3.00894	3.19754	0.18860
z	-21.59602	19.65356	-1.94246
μ [Debye]			5.04130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88697455	Eh
Final Single Point Energy	-2002.90403601
CPCM Dielectric	-0.01833399	Eh
Nuclear Repulsion	1555.18919566	Eh
Dispersion correction	-0.017061459	Eh

Report data

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