Ethion_CONF236_gas

Title:	Ethion_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384187
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_CONF236_gas
S	-0.396776	-1.809546	0.385055
S	0.809536	0.974469	0.778923
S	-3.000424	0.112460	1.435844
S	3.768748	-0.638233	1.233839
P	-2.214146	-0.861899	-0.024328
P	2.737622	0.489747	0.078801
O	-1.904975	-0.022562	-1.347997
O	-3.045112	-2.091064	-0.626323
O	2.609370	-0.083145	-1.396148
O	3.269961	1.983065	-0.171600
C	0.317102	-0.597189	1.528054
C	-2.611749	1.185290	-1.663172
C	-3.714875	-3.014938	0.246628
C	1.561020	0.184276	-2.335406
C	3.860569	2.735887	0.898747
C	-4.032507	0.924198	-2.107860
C	-5.189757	-2.699012	0.330869
C	1.545056	1.609220	-2.839156
C	5.368015	2.694611	0.813162
H	-0.411326	-0.359691	2.302595
H	1.188051	-1.071411	1.984457
H	-2.589278	1.854588	-0.800496
H	-2.028715	1.643844	-2.461293
H	-3.545459	-4.002822	-0.181627
H	-3.260239	-3.005114	1.240995
H	1.753269	-0.508107	-3.154151
H	0.601123	-0.085229	-1.893960
H	3.484303	3.753196	0.789356
H	3.518913	2.359306	1.866626
H	-4.067544	0.231057	-2.947429
H	-4.637498	0.520552	-1.296249
H	-4.490713	1.861952	-2.423313
H	-5.355791	-1.725064	0.788646
H	-5.653010	-2.707251	-0.655322
H	-5.691072	-3.448974	0.943384
H	1.253788	2.316865	-2.063998
H	2.516485	1.907879	-3.230844
H	0.817517	1.687818	-3.648127
H	5.797432	3.323472	1.593577
H	5.737785	1.680275	0.954850
H	5.720341	3.063996	-0.149208

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	1.812699
S1	P5	2.090087
S2	C11	1.809364
S2	P6	2.107758
S3	P5	1.923463
S4	P6	1.915639
P5	O8	1.601171
P5	O7	1.597552
P6	O9	1.587491
P6	O10	1.605018
O7	C12	1.434493
O8	C13	1.436722
O9	C14	1.432745
O10	C15	1.435689
C11	H21	1.091670
C11	H20	1.089462
C12	H22	1.092096
C12	C16	1.511446
C12	H23	1.089586
C13	C17	1.510689
C13	H24	1.089963
C13	H25	1.093415
C14	H26	1.089356
C14	C18	1.511451
C14	H27	1.090371
C15	H28	1.090165
C15	C19	1.510438
C15	H29	1.093312
C16	H32	1.090342
C16	H30	1.089288
C16	H31	1.089797
C17	H33	1.088899
C17	H35	1.090383
C17	H34	1.089607
C18	H38	1.090837
C18	H36	1.089251
C18	H37	1.089170
C19	H39	1.090373
C19	H41	1.089374
C19	H40	1.088891

Total SCF energy

	Value	Units
Total Energy	-2932.90309824	Eh
Nuclear Repulsion	2710.13194771	Eh
Electronic Energy	-5643.03504594	Eh
One Electron Energy	-9442.09551797	Eh
Two Electron Energy	3799.06047202	Eh
Potential Energy	-5858.71761477	Eh
Kinetic Energy	2925.81451654	Eh
Virial Ratio	2.00242277
Dispersion correction	-0.022741063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.46147	9.39422	-1.06725
y	9.71656	-9.09846	0.61810
z	-11.58077	10.76672	-0.81405
μ [Debye]			3.75613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90309824	Eh
Final Single Point Energy	-2932.9258393
Nuclear Repulsion	2710.13194771	Eh
Dispersion correction	-0.022741063	Eh

Report data

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