Ethion_CONF200_octanol

Title:	Ethion_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384144
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_CONF200_octanol
S	-0.869625	1.300996	1.024510
S	0.888992	-1.217392	1.030979
S	-2.965961	-1.358033	1.148685
S	3.078301	1.390774	1.130875
P	-2.271519	0.073250	0.060900
P	2.369855	-0.071190	0.094894
O	-3.292648	1.182430	-0.468836
O	-1.575274	-0.323394	-1.315544
O	3.394464	-1.225228	-0.328216
O	1.711490	0.274082	-1.311570
C	0.026740	0.057162	1.986830
C	-4.226133	1.822189	0.428506
C	-1.563943	-1.662909	-1.846704
C	4.289273	-1.818056	0.636916
C	2.178229	1.354289	-2.150945
C	-5.607890	1.243899	0.259823
C	-2.827630	-1.965552	-2.611012
C	5.697135	-1.323239	0.426893
C	1.183411	2.484981	-2.146000
H	0.737797	0.603390	2.606608
H	-0.661918	-0.475522	2.642440
H	-3.889422	1.732482	1.464522
H	-4.205802	2.880332	0.169289
H	-0.689633	-1.699407	-2.494915
H	-1.410083	-2.379908	-1.038933
H	3.951526	-1.610320	1.655359
H	4.221302	-2.895139	0.484342
H	3.162312	1.697384	-1.826006
H	2.288252	0.927031	-3.147433
H	-5.958909	1.340476	-0.767928
H	-5.639710	0.192347	0.543946
H	-6.301989	1.787058	0.902465
H	-3.703856	-1.949388	-1.961709
H	-2.984030	-1.258732	-3.426224
H	-2.753966	-2.964473	-3.043124
H	6.051273	-1.540915	-0.581200
H	5.773963	-0.250205	0.601352
H	6.362002	-1.826853	1.129737
H	1.111527	2.949648	-1.163226
H	1.505083	3.246359	-2.857813
H	0.191120	2.144656	-2.443221

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	1.810153
S1	P5	2.097906
S2	C11	1.811524
S2	P6	2.093559
S3	P5	1.927199
S4	P6	1.926783
P5	O7	1.598000
P5	O8	1.592696
P6	O10	1.590848
P6	O9	1.600203
O7	C12	1.444267
O8	C13	1.441027
O9	C14	1.443471
O10	C15	1.445421
C11	H20	1.089996
C11	H21	1.089875
C12	H22	1.093047
C12	H23	1.089621
C12	C16	1.507357
C13	H25	1.090988
C13	C17	1.507536
C13	H24	1.089003
C14	H26	1.092911
C14	H27	1.089957
C14	C18	1.506993
C15	C19	1.506038
C15	H29	1.089790
C15	H28	1.091659
C16	H30	1.090327
C16	H32	1.090772
C16	H31	1.089725
C17	H35	1.090867
C17	H34	1.090241
C17	H33	1.090701
C18	H37	1.089835
C18	H36	1.090435
C18	H38	1.090718
C19	H39	1.089462
C19	H40	1.090801
C19	H41	1.090322

Solvation input


CPCM Dielectric	-0.02019701Eh
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	-2932.92665865	Eh
Nuclear Repulsion	2745.65522098	Eh
Electronic Energy	-5678.58187963	Eh
One Electron Energy	-9514.77381688	Eh
Two Electron Energy	3836.19193724	Eh
Potential Energy	-5858.68606099	Eh
Kinetic Energy	2925.75940234	Eh
Virial Ratio	2.00244971
Dispersion correction	-0.022683066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65736	2.82714	0.16979
y	0.34485	-0.46870	-0.12385
z	-12.87954	12.14650	-0.73304
μ [Debye]			1.93830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92665865	Eh
Final Single Point Energy	-2932.94934172
CPCM Dielectric	-0.02019701	Eh
Nuclear Repulsion	2745.65522098	Eh
Dispersion correction	-0.022683066	Eh

Report data

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