Ethion_CONF48_gas

Title:	Ethion_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384177
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_CONF48_gas
S	-0.936412	0.945708	0.608660
S	1.304363	-1.094098	0.127258
S	-3.079932	-1.680563	1.016645
S	2.888678	1.545267	1.559872
P	-2.472216	-0.259922	-0.131869
P	2.879347	0.315562	0.081273
O	-3.545519	0.860497	-0.529368
O	-1.906039	-0.706262	-1.557514
O	4.151086	-0.626048	-0.119661
O	2.865556	0.932154	-1.386979
C	0.158203	-0.328629	1.295416
C	-4.639591	1.219755	0.325315
C	-2.374781	-1.889832	-2.220358
C	4.977833	-1.034728	0.976158
C	1.897648	1.915693	-1.781052
C	-4.210731	2.061085	1.506446
C	-3.791929	-1.752190	-2.728957
C	4.314354	-2.047815	1.882598
C	0.973218	1.355258	-2.834589
H	0.720143	0.150963	2.096794
H	-0.447576	-1.131089	1.719446
H	-5.321674	1.773703	-0.318646
H	-5.149921	0.314363	0.661829
H	-1.675375	-2.038848	-3.041659
H	-2.288478	-2.741520	-1.542043
H	5.862899	-1.460232	0.504752
H	5.288013	-0.155229	1.545079
H	1.331695	2.272217	-0.916640
H	2.467075	2.762310	-2.165708
H	-5.095152	2.394147	2.050292
H	-3.588260	1.496322	2.199479
H	-3.658374	2.945243	1.189523
H	-4.050444	-2.631539	-3.319592
H	-4.507068	-1.687302	-1.909103
H	-3.905631	-0.873641	-3.362761
H	3.944594	-2.906655	1.323946
H	5.043453	-2.405051	2.610475
H	3.482375	-1.612251	2.434466
H	1.530408	0.999144	-3.700723
H	0.371137	0.537778	-2.442868
H	0.292786	2.138044	-3.170499

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	1.814869
S1	P5	2.088210
S2	C11	1.806715
S2	P6	2.114197
S3	P5	1.925259
S4	P6	1.923153
P5	O7	1.601663
P5	O8	1.597573
P6	O10	1.592526
P6	O9	1.595094
O7	C12	1.434065
O8	C13	1.435242
O9	C14	1.432253
O10	C15	1.435092
C11	H20	1.089950
C11	H21	1.091197
C12	H23	1.092434
C12	H22	1.089395
C12	C16	1.512226
C13	C17	1.511928
C13	H24	1.088995
C13	H25	1.092214
C14	H27	1.092429
C14	H26	1.089320
C14	C18	1.512674
C15	H29	1.090398
C15	H28	1.092987
C15	C19	1.509503
C16	H32	1.089621
C16	H30	1.090367
C16	H31	1.089368
C17	H34	1.089860
C17	H35	1.089258
C17	H33	1.090383
C18	H37	1.090416
C18	H38	1.089249
C18	H36	1.089229
C19	H39	1.089709
C19	H41	1.090219
C19	H40	1.088219

Total SCF energy

	Value	Units
Total Energy	-2932.90372398	Eh
Nuclear Repulsion	2704.25386844	Eh
Electronic Energy	-5637.15759242	Eh
One Electron Energy	-9430.52575822	Eh
Two Electron Energy	3793.36816580	Eh
Potential Energy	-5858.71048500	Eh
Kinetic Energy	2925.80676102	Eh
Virial Ratio	2.00242564
Dispersion correction	-0.022664055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.19458	8.61668	-0.57790
y	-1.39251	1.25099	-0.14151
z	-7.02154	6.41630	-0.60523
μ [Debye]			2.15724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90372398	Eh
Final Single Point Energy	-2932.92638803
Nuclear Repulsion	2704.25386844	Eh
Dispersion correction	-0.022664055	Eh

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