Ethion_CONF103_water

Title:	Ethion_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384111
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_CONF103_water
S	-0.913510	-0.917857	0.946729
S	0.599351	1.673602	0.306760
S	-3.554182	1.234274	0.881761
S	3.217260	-0.049246	1.645398
P	-2.663957	-0.229295	0.009574
P	2.380925	0.607116	0.039102
O	-2.350160	0.103231	-1.511832
O	-3.463837	-1.607031	-0.116582
O	1.955353	-0.489571	-1.037592
O	3.212382	1.629078	-0.863236
C	-0.217898	0.641271	1.549856
C	-1.328436	-0.503423	-2.333708
C	-4.105649	-2.238923	1.010324
C	2.619693	-1.763887	-1.165995
C	4.154136	2.584798	-0.329698
C	-1.478452	-1.991619	-2.527777
C	-5.280443	-3.032241	0.501053
C	3.989567	-1.639061	-1.784360
C	3.486314	3.762997	0.334671
H	-1.006408	1.251109	1.993475
H	0.489281	0.383183	2.339073
H	-1.417895	0.014315	-3.286889
H	-0.353972	-0.259400	-1.912884
H	-3.378823	-2.884794	1.505209
H	-4.429434	-1.480036	1.725656
H	2.669859	-2.243056	-0.186840
H	1.954343	-2.352913	-1.795128
H	4.830684	2.076004	0.359255
H	4.732984	2.906149	-1.193270
H	-2.469088	-2.256835	-2.896085
H	-0.750524	-2.308092	-3.275590
H	-1.275517	-2.559338	-1.620018
H	-6.019534	-2.387618	0.025402
H	-4.969759	-3.795866	-0.212017
H	-5.762434	-3.534703	1.339398
H	3.949466	-1.141736	-2.753180
H	4.681530	-1.096233	-1.139713
H	4.398952	-2.637901	-1.937138
H	2.773456	4.250884	-0.329964
H	2.973814	3.484977	1.255240
H	4.253295	4.493664	0.593205

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	1.810668
S1	P5	2.101533
S2	C11	1.810771
S2	P6	2.093571
S3	P5	1.922302
S4	P6	1.926254
P5	O8	1.598086
P5	O7	1.588622
P6	O10	1.596853
P6	O9	1.594711
O7	C12	1.444794
O8	C13	1.442611
O9	C14	1.442815
O10	C15	1.443940
C11	H21	1.090676
C11	H20	1.091077
C12	H23	1.089137
C12	H22	1.088398
C12	C16	1.508275
C13	H24	1.091025
C13	C17	1.506271
C13	H25	1.091992
C14	H27	1.088784
C14	C18	1.508148
C14	H26	1.091267
C15	H29	1.088158
C15	C19	1.508484
C15	H28	1.091442
C16	H31	1.090531
C16	H32	1.089731
C16	H30	1.089656
C17	H33	1.089972
C17	H35	1.089773
C17	H34	1.090008
C18	H37	1.090433
C18	H36	1.089749
C18	H38	1.090238
C19	H41	1.090401
C19	H40	1.089678
C19	H39	1.089927

Solvation input


CPCM Dielectric	-0.02545042Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.91273041	Eh
Nuclear Repulsion	2711.19230123	Eh
Electronic Energy	-5644.10503164	Eh
One Electron Energy	-9445.10354216	Eh
Two Electron Energy	3800.99851052	Eh
Potential Energy	-5858.68550783	Eh
Kinetic Energy	2925.77277742	Eh
Virial Ratio	2.00244036
Dispersion correction	-0.022775732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35862	-4.87473	1.48389
y	-12.01001	10.45657	-1.55344
z	-10.79332	9.90382	-0.88949
μ [Debye]			5.91005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91273041	Eh
Final Single Point Energy	-2932.93550614
CPCM Dielectric	-0.02545042	Eh
Nuclear Repulsion	2711.19230123	Eh
Dispersion correction	-0.022775732	Eh

Report data

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