Ethion_CONF24_water

Title:	Ethion_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384081
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_CONF24_water
S	-1.053445	1.086899	0.965819
S	1.127728	-1.074057	0.733298
S	-3.059077	-1.678580	0.957174
S	3.013900	1.572766	1.723541
P	-2.388974	-0.170158	-0.037837
P	2.509349	0.437100	0.256502
O	-3.465078	0.893641	-0.558966
O	-1.581796	-0.500786	-1.373498
O	3.647392	-0.435945	-0.449254
O	1.899905	1.270659	-0.953248
C	-0.005567	-0.138833	1.790893
C	-4.700679	1.162387	0.139524
C	-1.838688	-1.680431	-2.166159
C	4.809714	-0.940352	0.244808
C	1.492094	0.695388	-2.215986
C	-4.501216	1.983385	1.388541
C	-3.166439	-1.622798	-2.879644
C	4.496289	-2.117763	1.132085
C	2.499929	1.007487	-3.292889
H	0.559271	0.403022	2.550081
H	-0.629272	-0.875894	2.297350
H	-5.311597	1.697986	-0.584654
H	-5.196392	0.217244	0.366105
H	-1.013894	-1.712966	-2.876334
H	-1.768836	-2.562567	-1.527536
H	5.498073	-1.224360	-0.548879
H	5.265602	-0.128370	0.813405
H	1.340147	-0.381523	-2.119840
H	0.528153	1.146729	-2.443965
H	-5.479679	2.239307	1.796181
H	-3.956963	1.437321	2.158867
H	-3.973304	2.913740	1.180126
H	-4.007025	-1.664810	-2.186585
H	-3.257072	-0.722451	-3.486948
H	-3.245414	-2.483663	-3.544124
H	3.879660	-1.838048	1.985869
H	3.993842	-2.913142	0.581928
H	5.432873	-2.520312	1.519007
H	2.662780	2.080797	-3.389021
H	3.458348	0.523422	-3.109785
H	2.118109	0.643449	-4.247154

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	1.811412
S1	P5	2.090731
S2	C11	1.810389
S2	P6	2.102334
S3	P5	1.927284
S4	P6	1.922632
P5	O7	1.600389
P5	O8	1.595256
P6	O10	1.590515
P6	O9	1.598575
O7	C12	1.444584
O8	C13	1.444253
O9	C14	1.444694
O10	C15	1.446290
C11	H20	1.090420
C11	H21	1.090305
C12	H22	1.088357
C12	H23	1.091039
C12	C16	1.507935
C13	H25	1.091276
C13	C17	1.508411
C13	H24	1.088895
C14	H26	1.088319
C14	H27	1.091078
C14	C18	1.507247
C15	H29	1.088515
C15	C19	1.507600
C15	H28	1.091819
C16	H32	1.089811
C16	H30	1.090439
C16	H31	1.089862
C17	H35	1.090348
C17	H34	1.089797
C17	H33	1.090266
C18	H36	1.089688
C18	H38	1.090387
C18	H37	1.089841
C19	H39	1.089842
C19	H41	1.090382
C19	H40	1.089226

Solvation input


CPCM Dielectric	-0.02573342Eh
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	-2932.91330857	Eh
Nuclear Repulsion	2726.66608987	Eh
Electronic Energy	-5659.57939844	Eh
One Electron Energy	-9476.45315606	Eh
Two Electron Energy	3816.87375762	Eh
Potential Energy	-5858.67086433	Eh
Kinetic Energy	2925.75755576	Eh
Virial Ratio	2.00244578
Dispersion correction	-0.022927690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94116	2.52900	-0.41216
y	-5.55557	4.35917	-1.19640
z	-14.68843	12.94726	-1.74117
μ [Debye]			5.47102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91330857	Eh
Final Single Point Energy	-2932.93623626
CPCM Dielectric	-0.02573342	Eh
Nuclear Repulsion	2726.66608987	Eh
Dispersion correction	-0.022927690	Eh

Report data

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