Ethion_CONF66_water

Title:	Ethion_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384062
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_CONF66_water
S	-0.449864	-1.401205	0.807312
S	0.723554	1.421176	0.821596
S	-3.352663	0.272439	1.434370
S	3.550394	-0.367380	1.403993
P	-2.282045	-0.659425	0.130991
P	2.541930	0.636856	0.112416
O	-1.855092	0.174755	-1.161834
O	-2.905700	-1.975871	-0.526682
O	2.237278	-0.221003	-1.191863
O	3.182804	1.963712	-0.504210
C	0.127329	0.010597	1.784262
C	-2.724184	1.170861	-1.746039
C	-3.825726	-2.849545	0.162127
C	1.536938	0.305346	-2.343035
C	3.672986	3.041059	0.328271
C	-3.962375	0.574687	-2.367946
C	-3.142206	-3.732841	1.175571
C	0.936213	-0.849126	-3.100221
C	5.169979	2.969767	0.479400
H	-0.678474	0.378770	2.420393
H	0.923475	-0.361632	2.429883
H	-2.980464	1.909777	-0.984844
H	-2.107082	1.660585	-2.496780
H	-4.610590	-2.250408	0.626779
H	-4.279705	-3.444665	-0.627846
H	0.760515	1.003740	-2.024262
H	2.250507	0.851609	-2.960613
H	3.369201	3.957262	-0.175522
H	3.180747	3.023235	1.303441
H	-4.633511	0.146819	-1.622690
H	-4.509296	1.364683	-2.883124
H	-3.714409	-0.192977	-3.100513
H	-3.871917	-4.440818	1.569281
H	-2.330158	-4.305807	0.727925
H	-2.746965	-3.165187	2.017851
H	0.414671	-0.463866	-3.976342
H	1.701665	-1.543204	-3.446972
H	0.216149	-1.397106	-2.493604
H	5.508795	3.839811	1.042493
H	5.477405	2.076909	1.022391
H	5.670826	2.983164	-0.488508

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	1.811289
S1	P5	2.089147
S2	C11	1.808851
S2	P6	2.103470
S3	P5	1.927016
S4	P6	1.921890
P5	O8	1.598283
P5	O7	1.596728
P6	O9	1.590559
P6	O10	1.597340
O7	C12	1.445283
O8	C13	1.443680
O9	C14	1.446622
O10	C15	1.447059
C11	H21	1.090518
C11	H20	1.090657
C12	H23	1.088236
C12	C16	1.508413
C12	H22	1.091373
C13	H24	1.091274
C13	H25	1.088266
C13	C17	1.508138
C14	H26	1.091881
C14	C18	1.505658
C14	H27	1.090407
C15	C19	1.506290
C15	H28	1.088816
C15	H29	1.092508
C16	H32	1.089702
C16	H30	1.090367
C16	H31	1.090241
C17	H34	1.090000
C17	H35	1.089900
C17	H33	1.090283
C18	H37	1.089907
C18	H36	1.089963
C18	H38	1.089384
C19	H40	1.089287
C19	H39	1.090342
C19	H41	1.089896

Solvation input


CPCM Dielectric	-0.02596158Eh
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	-2932.91469833	Eh
Nuclear Repulsion	2725.38805985	Eh
Electronic Energy	-5658.30275819	Eh
One Electron Energy	-9473.83327421	Eh
Two Electron Energy	3815.53051603	Eh
Potential Energy	-5858.68187247	Eh
Kinetic Energy	2925.76717413	Eh
Virial Ratio	2.00244296
Dispersion correction	-0.023069674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.79803	5.47452	-1.32351
y	1.29207	-0.19108	1.10099
z	-14.36774	12.84120	-1.52654
μ [Debye]			5.84845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91469833	Eh
Final Single Point Energy	-2932.93776801
CPCM Dielectric	-0.02596158	Eh
Nuclear Repulsion	2725.38805985	Eh
Dispersion correction	-0.023069674	Eh

Report data

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