Ethion_CONF105_gas

Title:	Ethion_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384213
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_CONF105_gas
S	-0.715763	1.158865	1.078865
S	0.999793	-1.398882	0.942714
S	-2.885034	-1.486195	1.004102
S	3.044508	1.329774	0.966273
P	-2.238067	0.092899	0.113527
P	2.302962	-0.109388	-0.072163
O	-3.220849	1.343109	-0.038103
O	-1.777169	-0.121695	-1.406770
O	3.329129	-1.177456	-0.681534
O	1.459901	0.280873	-1.369381
C	0.120849	-0.180893	1.958439
C	-4.528300	1.161567	-0.604690
C	-1.404604	-1.394591	-1.955130
C	4.619162	-1.414984	-0.103795
C	1.392856	1.612984	-1.895432
C	-5.579492	1.169257	0.479457
C	-2.571369	-2.023628	-2.679877
C	4.554133	-2.172469	1.202919
C	2.583524	1.926436	-2.770302
H	0.826990	0.313849	2.624774
H	-0.600425	-0.747784	2.547245
H	-4.670501	1.986397	-1.303108
H	-4.580281	0.233757	-1.181308
H	-0.575655	-1.191308	-2.631388
H	-1.034710	-2.055304	-1.169791
H	5.156491	-1.987641	-0.858836
H	5.136953	-0.462712	0.031069
H	0.461143	1.642751	-2.458705
H	1.310119	2.328471	-1.075399
H	-6.570906	1.102489	0.029769
H	-5.453251	0.322238	1.152397
H	-5.536353	2.087328	1.064261
H	-2.249645	-2.948780	-3.159263
H	-3.375287	-2.269948	-1.986635
H	-2.962635	-1.364527	-3.455181
H	4.000868	-3.105342	1.100127
H	5.566927	-2.414361	1.526638
H	4.088383	-1.578210	1.988268
H	3.505804	1.944283	-2.189814
H	2.691167	1.200292	-3.575518
H	2.456790	2.911757	-3.220218

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	1.807905
S1	P5	2.094175
S2	C11	1.813212
S2	P6	2.095476
S3	P5	1.924897
S4	P6	1.923389
P5	O7	1.597460
P5	O8	1.603053
P6	O10	1.595566
P6	O9	1.601600
O7	C12	1.436456
O8	C13	1.435189
O9	C14	1.433313
O10	C15	1.433787
C11	H20	1.089682
C11	H21	1.090089
C12	H22	1.090116
C12	H23	1.093628
C12	C16	1.510112
C13	H25	1.090926
C13	C17	1.510724
C13	H24	1.088947
C14	H27	1.092299
C14	H26	1.089378
C14	C18	1.511792
C15	H29	1.091431
C15	C19	1.510411
C15	H28	1.089152
C16	H30	1.090678
C16	H31	1.089140
C16	H32	1.089363
C17	H33	1.090515
C17	H35	1.090229
C17	H34	1.089744
C18	H37	1.090439
C18	H38	1.089422
C18	H36	1.089459
C19	H39	1.089901
C19	H40	1.089608
C19	H41	1.090570

Total SCF energy

	Value	Units
Total Energy	-2932.90265882	Eh
Nuclear Repulsion	2768.35347481	Eh
Electronic Energy	-5701.25613363	Eh
One Electron Energy	-9558.99586655	Eh
Two Electron Energy	3857.73973293	Eh
Potential Energy	-5858.71899593	Eh
Kinetic Energy	2925.81633711	Eh
Virial Ratio	2.00242200
Dispersion correction	-0.023663186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36679	2.45038	0.08359
y	-2.40581	2.29521	-0.11060
z	-14.45053	13.37523	-1.07530
μ [Debye]			2.75583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90265882	Eh
Final Single Point Energy	-2932.926322
Nuclear Repulsion	2768.35347481	Eh
Dispersion correction	-0.023663186	Eh

Report data

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