Ethion_CONF159_water

Title:	Ethion_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384100
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_CONF159_water
S	-0.351657	-1.583988	1.020996
S	0.217605	1.435111	1.210127
S	-3.425042	-0.107008	1.202520
S	3.295100	-0.038732	1.169689
P	-2.147997	-1.037667	0.100059
P	1.995322	0.997350	0.196838
O	-1.620135	-0.271778	-1.193875
O	-2.606302	-2.439590	-0.519352
O	1.479621	0.399865	-1.186279
O	2.423215	2.469091	-0.258753
C	-0.060094	-0.133804	2.068002
C	-2.450247	0.589532	-2.002593
C	-3.568612	-3.311794	0.106705
C	2.232798	-0.555944	-1.964400
C	2.990920	3.409436	0.681372
C	-1.638529	1.784671	-2.429472
C	-2.988919	-4.076862	1.270117
C	1.324139	-1.111426	-3.029639
C	4.474195	3.555086	0.466215
H	-0.914129	0.028691	2.725156
H	0.803328	-0.381650	2.685359
H	-2.791750	0.011548	-2.861896
H	-3.328063	0.902814	-1.434558
H	-4.438162	-2.728043	0.413694
H	-3.881788	-3.988570	-0.686162
H	3.095888	-0.054224	-2.404555
H	2.596512	-1.349304	-1.310369
H	2.473981	4.351064	0.507260
H	2.777603	3.103762	1.707230
H	-1.302366	2.363617	-1.569681
H	-0.768820	1.495788	-3.019624
H	-2.260772	2.431119	-3.048479
H	-2.091881	-4.625547	0.983339
H	-2.746842	-3.426561	2.110537
H	-3.727149	-4.801344	1.614676
H	0.494878	-1.670881	-2.598500
H	0.923561	-0.325552	-3.670398
H	1.896267	-1.793345	-3.658366
H	5.000503	2.625600	0.675357
H	4.702110	3.866380	-0.551781
H	4.858189	4.319289	1.142179

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	1.812254
S1	P5	2.091274
S2	C11	1.809575
S2	P6	2.092526
S3	P5	1.926756
S4	P6	1.925962
P5	O7	1.593578
P5	O8	1.599719
P6	O10	1.598961
P6	O9	1.592466
O7	C12	1.443941
O8	C13	1.441779
O9	C14	1.444409
O10	C15	1.445812
C11	H21	1.089979
C11	H20	1.089785
C12	H23	1.091499
C12	C16	1.506476
C12	H22	1.090455
C13	H24	1.091387
C13	H25	1.088459
C13	C17	1.508277
C14	H27	1.090626
C14	C18	1.506305
C14	H26	1.091047
C15	H29	1.091479
C15	C19	1.505859
C15	H28	1.088211
C16	H31	1.090012
C16	H32	1.090069
C16	H30	1.089690
C17	H33	1.089942
C17	H34	1.089862
C17	H35	1.090220
C18	H38	1.089790
C18	H37	1.090244
C18	H36	1.089286
C19	H39	1.088432
C19	H40	1.088653
C19	H41	1.090131

Solvation input


CPCM Dielectric	-0.02464302Eh
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	-2932.91315713	Eh
Nuclear Repulsion	2764.76619686	Eh
Electronic Energy	-5697.67935399	Eh
One Electron Energy	-9553.38436215	Eh
Two Electron Energy	3855.70500816	Eh
Potential Energy	-5858.69546004	Eh
Kinetic Energy	2925.78230290	Eh
Virial Ratio	2.00243725
Dispersion correction	-0.023648348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.07078	-2.33867	-0.26789
y	0.67427	-0.69509	-0.02081
z	-13.68998	12.72762	-0.96236
μ [Debye]			2.53967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91315713	Eh
Final Single Point Energy	-2932.93680548
CPCM Dielectric	-0.02464302	Eh
Nuclear Repulsion	2764.76619686	Eh
Dispersion correction	-0.023648348	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License