Ethion_CONF140_octanol

Title:	Ethion_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384153
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF140_octanol
S	-0.249594	-1.127503	1.603666
S	0.402435	1.718951	0.615183
S	-3.282189	0.390705	1.226810
S	3.434229	0.228463	1.126686
P	-2.041821	-0.911531	0.536563
P	2.165501	0.897398	-0.157761
O	-1.650647	-0.752899	-1.005293
O	-2.441478	-2.455061	0.624205
O	1.590571	-0.133091	-1.228146
O	2.667915	2.085828	-1.104212
C	0.097467	0.599833	2.007320
C	-1.868592	0.414046	-1.819589
C	-3.812067	-2.901804	0.553371
C	2.419671	-1.147183	-1.838360
C	3.655641	3.053973	-0.698485
C	-2.687116	0.042931	-3.029689
C	-4.441275	-2.675761	-0.798319
C	2.034549	-2.507898	-1.320148
C	3.121747	4.071728	0.278531
H	-0.740271	1.032878	2.554782
H	0.962548	0.583979	2.670731
H	-2.366489	1.191453	-1.238069
H	-0.888065	0.788539	-2.110336
H	-3.762181	-3.964488	0.786450
H	-4.387908	-2.411755	1.341305
H	2.246295	-1.066241	-2.911079
H	3.477306	-0.943917	-1.657860
H	4.521386	2.532373	-0.285831
H	3.964735	3.534426	-1.626006
H	-2.216114	-0.752633	-3.607992
H	-3.694579	-0.271505	-2.757591
H	-2.774096	0.916545	-3.677225
H	-3.845503	-3.111738	-1.600024
H	-5.420638	-3.155923	-0.811132
H	-4.595516	-1.617424	-1.008305
H	2.604768	-3.269544	-1.853593
H	2.252097	-2.605800	-0.257342
H	0.974883	-2.709031	-1.478651
H	2.234708	4.575601	-0.105498
H	2.881896	3.631007	1.246157
H	3.888717	4.829658	0.444505

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	C11	1.807506
S1	P5	2.097005
S2	C11	1.812036
S2	P6	2.093035
S3	P5	1.926336
S4	P6	1.925344
P5	O7	1.598593
P5	O8	1.596838
P6	O10	1.600173
P6	O9	1.593165
O7	C12	1.439562
O8	C13	1.443299
O9	C14	1.445043
O10	C15	1.441361
C11	H21	1.090289
C11	H20	1.090435
C12	H23	1.089134
C12	H22	1.091068
C12	C16	1.507332
C13	H25	1.092054
C13	H24	1.089088
C13	C17	1.508000
C14	C18	1.506123
C14	H27	1.092011
C14	H26	1.089650
C15	H29	1.089344
C15	H28	1.091725
C15	C19	1.508452
C16	H30	1.090504
C16	H32	1.090903
C16	H31	1.089903
C17	H33	1.089840
C17	H35	1.089937
C17	H34	1.090812
C18	H37	1.089251
C18	H38	1.090170
C18	H36	1.090788
C19	H39	1.090048
C19	H41	1.090985
C19	H40	1.089983

Solvation input


CPCM Dielectric	-0.02013201Eh
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	-2932.92460199	Eh
Nuclear Repulsion	2766.83594883	Eh
Electronic Energy	-5699.76055081	Eh
One Electron Energy	-9557.04310477	Eh
Two Electron Energy	3857.28255396	Eh
Potential Energy	-5858.69091354	Eh
Kinetic Energy	2925.76631156	Eh
Virial Ratio	2.00244664
Dispersion correction	-0.024008660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.20492	4.24050	0.03558
y	-2.33069	2.46971	0.13902
z	-18.16398	16.51541	-1.64857
μ [Debye]			4.20618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92460199	Eh
Final Single Point Energy	-2932.94861065
CPCM Dielectric	-0.02013201	Eh
Nuclear Repulsion	2766.83594883	Eh
Dispersion correction	-0.024008660	Eh

Report data

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