Ethion_CONF199_water

Title:	Ethion_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384092
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_CONF199_water
S	-0.368235	-1.563273	0.929630
S	0.247429	1.444478	1.189816
S	-3.382616	0.014342	1.234486
S	3.191710	-0.236728	0.831726
P	-2.176323	-0.948442	0.082406
P	1.993027	1.079967	0.097798
O	-1.659735	-0.183408	-1.219496
O	-2.706243	-2.321888	-0.543077
O	1.443359	0.827694	-1.376593
O	2.552283	2.572645	-0.048168
C	-0.008573	-0.151081	2.003943
C	-2.522143	0.660196	-2.012751
C	-3.661030	-3.181124	0.113605
C	2.199219	0.100524	-2.374572
C	3.251271	3.208226	1.046415
C	-1.656974	1.560555	-2.855449
C	-3.038991	-4.012647	1.207840
C	1.662467	-1.298976	-2.526109
C	4.728021	3.277236	0.755541
H	-0.827803	0.002974	2.706050
H	0.880145	-0.428163	2.570576
H	-3.158897	0.027077	-2.633284
H	-3.164448	1.247467	-1.353816
H	-4.484919	-2.577475	0.498467
H	-4.051841	-3.814586	-0.680662
H	2.089118	0.670810	-3.295658
H	3.258698	0.087797	-2.114836
H	2.818215	4.203272	1.141842
H	3.064109	2.677228	1.982852
H	-1.054342	2.226598	-2.238285
H	-0.996395	0.992205	-3.511000
H	-2.299412	2.177470	-3.483808
H	-2.715545	-3.406209	2.053726
H	-3.783403	-4.719909	1.574453
H	-2.186596	-4.585418	0.842663
H	2.212686	-1.806163	-3.319122
H	1.784364	-1.873343	-1.608459
H	0.607377	-1.297115	-2.798918
H	5.226536	3.814759	1.562835
H	5.168137	2.282174	0.690562
H	4.927469	3.810735	-0.174014

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	1.810467
S1	P5	2.089255
S2	C11	1.809461
S2	P6	2.091049
S3	P5	1.925976
S4	P6	1.925922
P5	O7	1.595960
P5	O8	1.599499
P6	O10	1.600675
P6	O9	1.593614
O7	C12	1.443838
O8	C13	1.442614
O9	C14	1.447779
O10	C15	1.445911
C11	H21	1.089801
C11	H20	1.089874
C12	H23	1.091622
C12	C16	1.506421
C12	H22	1.091493
C13	H24	1.091469
C13	H25	1.088516
C13	C17	1.508547
C14	H27	1.090926
C14	H26	1.088920
C14	C18	1.506541
C15	H29	1.092659
C15	H28	1.089385
C15	C19	1.506705
C16	H30	1.089803
C16	H31	1.090474
C16	H32	1.090021
C17	H35	1.089953
C17	H33	1.089912
C17	H34	1.090309
C18	H38	1.089790
C18	H36	1.090344
C18	H37	1.089421
C19	H41	1.090171
C19	H40	1.089987
C19	H39	1.090492

Solvation input


CPCM Dielectric	-0.02476223Eh
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	-2932.91330939	Eh
Nuclear Repulsion	2762.09395159	Eh
Electronic Energy	-5695.00726098	Eh
One Electron Energy	-9548.18836589	Eh
Two Electron Energy	3853.18110492	Eh
Potential Energy	-5858.68722897	Eh
Kinetic Energy	2925.77391957	Eh
Virial Ratio	2.00244017
Dispersion correction	-0.023619360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.60850	-3.69784	-0.08934
y	-0.81039	0.81428	0.00389
z	-12.24454	11.44440	-0.80014
μ [Debye]			2.04646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91330939	Eh
Final Single Point Energy	-2932.93692875
CPCM Dielectric	-0.02476223	Eh
Nuclear Repulsion	2762.09395159	Eh
Dispersion correction	-0.023619360	Eh

Report data

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