Disulfoton_CONF709_octanol

Title:	Disulfoton_CONF709_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384598
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_CONF709_octanol
S	-0.220491	-1.392460	-0.172173
S	-3.048498	0.564569	-0.396432
S	1.682856	0.473647	1.977745
P	1.212582	0.075168	0.147842
O	2.392215	-0.448946	-0.803046
O	0.630281	1.302306	-0.698719
C	-1.376697	-1.060190	1.193587
C	-2.125774	0.256513	1.122699
C	3.540947	-1.164167	-0.309774
C	1.104172	2.652835	-0.524595
C	-4.301043	-0.746346	-0.302563
C	3.235221	-2.600255	0.036129
C	2.515134	2.856376	-1.019963
C	-5.361562	-0.513081	-1.362645
H	-0.826107	-1.121771	2.133731
H	-2.065223	-1.906240	1.171781
H	-1.441708	1.097673	1.242094
H	-2.809398	0.295963	1.975005
H	4.269124	-1.108319	-1.117952
H	3.955498	-0.634461	0.550360
H	0.403563	3.261423	-1.094571
H	1.013743	2.934845	0.526569
H	-3.832697	-1.720760	-0.450276
H	-4.748680	-0.739849	0.693487
H	4.166727	-3.101581	0.303003
H	2.561092	-2.684569	0.888628
H	2.799696	-3.135630	-0.807713
H	3.250109	2.337133	-0.404089
H	2.630722	2.531076	-2.054012
H	2.749811	3.920936	-0.978312
H	-6.103590	-1.311708	-1.329252
H	-5.881700	0.432508	-1.207884
H	-4.934258	-0.504272	-2.366239

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	1.820032
S1	P4	2.076064
S2	C8	1.803906
S2	C11	1.815538
S3	P4	1.930929
P4	O6	1.600502
P4	O5	1.603252
O5	C9	1.440293
O6	C10	1.441812
C7	H15	1.091243
C7	H16	1.091029
C7	C8	1.516525
C8	H17	1.090757
C8	H18	1.093309
C9	C12	1.508465
C9	H19	1.089272
C9	H20	1.091912
C10	H22	1.092086
C10	C13	1.509183
C10	H21	1.089084
C11	C14	1.517527
C11	H24	1.092033
C11	H23	1.091169
C12	H26	1.090098
C12	H25	1.090987
C12	H27	1.090127
C13	H29	1.090155
C13	H30	1.090915
C13	H28	1.090460
C14	H33	1.090810
C14	H32	1.090244
C14	H31	1.090654

Solvation input


CPCM Dielectric	-0.01816053Eh
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	-2002.88304828	Eh
Nuclear Repulsion	1549.07281525	Eh
Electronic Energy	-3551.95586353	Eh
One Electron Energy	-5842.09164506	Eh
Two Electron Energy	2290.13578153	Eh
Potential Energy	-4000.74125257	Eh
Kinetic Energy	1997.85820429	Eh
Virial Ratio	2.00251512
Dispersion correction	-0.015217385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.34702	5.20271	-0.14431
y	-1.10781	0.60611	-0.50170
z	-2.95301	3.10017	0.14716
μ [Debye]			1.37864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88304828	Eh
Final Single Point Energy	-2002.89826566
CPCM Dielectric	-0.01816053	Eh
Nuclear Repulsion	1549.07281525	Eh
Dispersion correction	-0.015217385	Eh

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