Ethion_CONF164_water

Title:	Ethion_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384098
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_CONF164_water
S	-1.187953	1.063674	0.786846
S	0.923149	-1.156516	0.952520
S	-3.372417	-1.373064	1.737086
S	2.887528	1.618897	1.101133
P	-2.683109	-0.325038	0.280928
P	2.291075	0.130326	0.032621
O	-3.685919	0.640257	-0.504171
O	-2.098076	-1.249444	-0.875977
O	3.392872	-0.925189	-0.446930
O	1.592484	0.488578	-1.355105
C	-0.123036	0.035756	1.827275
C	-4.850853	1.244954	0.098101
C	-1.621217	-0.732967	-2.139531
C	4.383734	-1.461536	0.457663
C	1.919861	1.682600	-2.102116
C	-4.504692	2.418628	0.978297
C	-0.685052	-1.746357	-2.743639
C	5.616257	-1.802507	-0.336648
C	3.286858	1.609809	-2.734953
H	0.502417	0.721700	2.399514
H	-0.725931	-0.536412	2.533633
H	-5.463610	1.557685	-0.745344
H	-5.402870	0.484713	0.652900
H	-2.480693	-0.558025	-2.787430
H	-1.112244	0.220773	-1.986334
H	4.613142	-0.727515	1.233084
H	3.966334	-2.346781	0.940178
H	1.140119	1.749496	-2.858754
H	1.830264	2.550486	-1.446828
H	-3.955856	2.116118	1.869998
H	-3.918846	3.164876	0.442010
H	-5.430028	2.893487	1.305685
H	0.173481	-1.934577	-2.100475
H	-1.189555	-2.692731	-2.938091
H	-0.316298	-1.364078	-3.695464
H	6.052025	-0.914956	-0.794776
H	6.360399	-2.235134	0.331957
H	5.403524	-2.533011	-1.116848
H	4.084764	1.614452	-1.991773
H	3.393356	0.722790	-3.358885
H	3.425772	2.484786	-3.370496

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	P5	2.102371
S1	C11	1.809187
S2	P6	2.091267
S2	C11	1.811412
S3	P5	1.921952
S4	P6	1.926997
P5	O8	1.592237
P5	O7	1.598062
P6	O10	1.594414
P6	O9	1.599387
O7	C12	1.444113
O8	C13	1.445929
O9	C14	1.444910
O10	C15	1.445991
C11	H21	1.090780
C11	H20	1.090490
C12	H23	1.091096
C12	H22	1.088426
C12	C16	1.507343
C13	H25	1.091853
C13	H24	1.090448
C13	C17	1.506091
C14	H26	1.092105
C14	H27	1.091193
C14	C18	1.505425
C15	H29	1.091172
C15	H28	1.088565
C15	C19	1.508132
C16	H30	1.089892
C16	H32	1.090376
C16	H31	1.089819
C17	H33	1.089112
C17	H34	1.089935
C17	H35	1.089994
C18	H37	1.089929
C18	H38	1.089772
C18	H36	1.089735
C19	H40	1.089695
C19	H41	1.090320
C19	H39	1.090409

Solvation input


CPCM Dielectric	-0.02534402Eh
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	-2932.91566918	Eh
Nuclear Repulsion	2719.41453555	Eh
Electronic Energy	-5652.33020473	Eh
One Electron Energy	-9461.80663810	Eh
Two Electron Energy	3809.47643337	Eh
Potential Energy	-5858.66738845	Eh
Kinetic Energy	2925.75171927	Eh
Virial Ratio	2.00244858
Dispersion correction	-0.022944452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.47733	-9.85121	0.62612
y	4.23912	-3.24608	0.99304
z	-17.22884	15.49957	-1.72927
μ [Debye]			5.31263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91566918	Eh
Final Single Point Energy	-2932.93861363
CPCM Dielectric	-0.02534402	Eh
Nuclear Repulsion	2719.41453555	Eh
Dispersion correction	-0.022944452	Eh

Report data

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