Disulfoton_CONF821_octanol

Title:	Disulfoton_CONF821_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384580
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_CONF821_octanol
S	-0.172759	-1.217524	-0.395450
S	-2.805267	1.023638	-0.344680
S	1.486178	-0.337329	2.448282
P	1.339256	-0.123649	0.541592
O	2.599247	-0.545344	-0.354665
O	1.163515	1.411802	0.144882
C	-1.487883	-1.156680	0.861242
C	-2.095321	0.211205	1.102268
C	3.195167	-1.853313	-0.246701
C	1.097813	1.866465	-1.223774
C	-4.194719	-0.088989	-0.706680
C	4.635236	-1.759922	-0.678082
C	0.434718	3.219036	-1.244976
C	-5.128375	0.564526	-1.708684
H	-1.088977	-1.557231	1.794656
H	-2.237471	-1.864252	0.503874
H	-1.351757	0.898626	1.508352
H	-2.865760	0.106581	1.870736
H	3.123887	-2.209076	0.784112
H	2.639091	-2.545745	-0.881864
H	2.112527	1.922949	-1.621493
H	0.531567	1.155352	-1.830678
H	-3.822067	-1.035525	-1.101774
H	-4.723828	-0.302118	0.224633
H	5.087995	-2.750576	-0.625920
H	4.727138	-1.406082	-1.705369
H	5.204579	-1.096623	-0.026444
H	-0.594824	3.167222	-0.888886
H	0.978732	3.946147	-0.640925
H	0.413888	3.587751	-2.271036
H	-4.621186	0.788162	-2.648080
H	-5.958132	-0.105961	-1.935433
H	-5.546488	1.493426	-1.319578

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	1.820035
S1	P4	2.088253
S2	C8	1.804918
S2	C11	1.816469
S3	P4	1.924243
P4	O6	1.595579
P4	O5	1.602710
O5	C9	1.441374
O6	C10	1.443695
C7	H15	1.091251
C7	H16	1.090987
C7	C8	1.515976
C8	H18	1.093191
C8	H17	1.091027
C9	H19	1.092805
C9	C12	1.506191
C9	H20	1.091840
C10	H22	1.093000
C10	H21	1.091336
C10	C13	1.506517
C11	H24	1.092119
C11	H23	1.091283
C11	C14	1.517500
C12	H26	1.090398
C12	H25	1.090462
C12	H27	1.090298
C13	H30	1.090497
C13	H29	1.090651
C13	H28	1.090615
C14	H31	1.090742
C14	H33	1.090448
C14	H32	1.090626

Solvation input


CPCM Dielectric	-0.01822674Eh
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	-2002.88581742	Eh
Nuclear Repulsion	1539.61532613	Eh
Electronic Energy	-3542.50114355	Eh
One Electron Energy	-5822.82584894	Eh
Two Electron Energy	2280.32470539	Eh
Potential Energy	-4000.72915351	Eh
Kinetic Energy	1997.84333609	Eh
Virial Ratio	2.00252396
Dispersion correction	-0.014811077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.79406	7.94906	-0.84500
y	1.75017	-2.78189	-1.03172
z	-11.36169	9.93126	-1.43042
μ [Debye]			4.97087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88581742	Eh
Final Single Point Energy	-2002.9006285
CPCM Dielectric	-0.01822674	Eh
Nuclear Repulsion	1539.61532613	Eh
Dispersion correction	-0.014811077	Eh

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