Ethion_CONF193_water

Title:	Ethion_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384093
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_CONF193_water
S	-1.113860	1.036796	0.945758
S	1.067251	-1.061593	0.433428
S	-3.328220	-1.568276	0.778275
S	2.797905	1.429576	1.974549
P	-2.579682	-0.026665	-0.102316
P	2.526110	0.447909	0.342806
O	-3.589636	1.152446	-0.481317
O	-1.848442	-0.286118	-1.493083
O	3.769179	-0.386107	-0.220832
O	2.195704	1.405110	-0.883570
C	-0.112714	-0.327298	1.591555
C	-4.783415	1.456310	0.271332
C	-2.304436	-1.282146	-2.439455
C	4.509230	-1.311000	0.604010
C	1.479174	1.040588	-2.085904
C	-4.490096	2.220305	1.537696
C	-1.378440	-2.469375	-2.422386
C	5.888563	-1.464215	0.020507
C	2.156736	-0.017358	-2.920486
H	0.420429	0.064486	2.457799
H	-0.760523	-1.135377	1.934890
H	-5.392144	2.049140	-0.408936
H	-5.320234	0.530404	0.484063
H	-3.331266	-1.579043	-2.219175
H	-2.302238	-0.788191	-3.410073
H	4.560031	-0.932841	1.627372
H	3.979845	-2.264953	0.619230
H	0.469115	0.737318	-1.813004
H	1.407560	1.973518	-2.641624
H	-3.943311	1.619078	2.264100
H	-3.922606	3.129097	1.337348
H	-5.435485	2.511924	1.995763
H	-1.405955	-2.981724	-1.460974
H	-1.688716	-3.177124	-3.191472
H	-0.349740	-2.174909	-2.632983
H	6.436584	-0.522436	0.037436
H	6.445938	-2.187992	0.614834
H	5.852506	-1.832138	-1.004907
H	1.601851	-0.112892	-3.854499
H	3.181808	0.255426	-3.170168
H	2.159518	-0.998042	-2.445189

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	1.811105
S1	P5	2.092377
S2	C11	1.809078
S2	P6	2.101209
S3	P5	1.926737
S4	P6	1.923572
P5	O7	1.598109
P5	O8	1.592564
P6	O10	1.590409
P6	O9	1.599528
O7	C12	1.443580
O8	C13	1.447626
O9	C14	1.443422
O10	C15	1.446340
C11	H20	1.090007
C11	H21	1.091113
C12	H22	1.088468
C12	H23	1.091206
C12	C16	1.507781
C13	H24	1.091353
C13	H25	1.089080
C13	C17	1.505747
C14	H26	1.092179
C14	H27	1.091103
C14	C18	1.505493
C15	H28	1.089342
C15	C19	1.508266
C15	H29	1.088261
C16	H30	1.090005
C16	H32	1.090242
C16	H31	1.089994
C17	H34	1.090263
C17	H35	1.090543
C17	H33	1.089758
C18	H38	1.090019
C18	H36	1.089753
C18	H37	1.089837
C19	H39	1.090598
C19	H40	1.089736
C19	H41	1.089796

Solvation input


CPCM Dielectric	-0.02575446Eh
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	-2932.91315380	Eh
Nuclear Repulsion	2714.46105407	Eh
Electronic Energy	-5647.37420787	Eh
One Electron Energy	-9451.66108748	Eh
Two Electron Energy	3804.28687961	Eh
Potential Energy	-5858.67385514	Eh
Kinetic Energy	2925.76070134	Eh
Virial Ratio	2.00244465
Dispersion correction	-0.023074654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44637	-3.22462	-0.77825
y	-7.88384	6.66495	-1.21889
z	-14.60828	12.80956	-1.79872
μ [Debye]			5.86641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9131538	Eh
Final Single Point Energy	-2932.93622846
CPCM Dielectric	-0.02575446	Eh
Nuclear Repulsion	2714.46105407	Eh
Dispersion correction	-0.023074654	Eh

Report data

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