Ethion_CONF11_water

Title:	Ethion_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384109
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_CONF11_water
S	-0.383402	-1.434061	1.229052
S	0.443765	1.516459	0.955565
S	-3.227771	0.406963	1.018419
S	3.327343	-0.303006	1.144508
P	-2.072568	-0.854205	0.132119
P	2.150832	0.738417	0.031344
O	-1.502180	-0.446989	-1.297649
O	-2.659454	-2.294647	-0.232015
O	1.517902	0.006518	-1.236598
O	2.757722	2.058623	-0.637523
C	0.028475	0.128145	2.044985
C	-1.862050	0.762478	-1.995279
C	-3.413719	-3.061133	0.732371
C	2.188695	-1.073828	-1.914678
C	3.828137	2.819366	-0.039560
C	-3.113104	0.569404	-2.812842
C	-4.890556	-2.953138	0.452005
C	3.400074	-0.608662	-2.685220
C	3.386530	3.607002	1.168462
H	-0.814537	0.465442	2.647873
H	0.862210	-0.088071	2.712593
H	-1.975738	1.579329	-1.281601
H	-1.005861	0.988315	-2.628698
H	-3.064536	-4.087485	0.631347
H	-3.184324	-2.734995	1.749571
H	2.452964	-1.843856	-1.187635
H	1.435555	-1.488018	-2.582504
H	4.650079	2.146325	0.210418
H	4.166704	3.482337	-0.833395
H	-3.977306	0.362051	-2.181213
H	-3.319021	1.483367	-3.370832
H	-3.001626	-0.242958	-3.531130
H	-5.249097	-1.933427	0.589058
H	-5.125423	-3.273397	-0.563184
H	-5.434815	-3.598642	1.141155
H	3.805880	-1.450554	-3.246656
H	3.145187	0.177173	-3.396132
H	4.189171	-0.243101	-2.027032
H	4.214800	4.235937	1.495571
H	2.542469	4.256920	0.938990
H	3.114325	2.961276	2.003501

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	1.809938
S1	P5	2.095895
S2	C11	1.812931
S2	P6	2.091318
S3	P5	1.926283
S4	P6	1.925584
P5	O7	1.592295
P5	O8	1.597467
P6	O10	1.599576
P6	O9	1.594978
O7	C12	1.441875
O8	C13	1.444457
O9	C14	1.441146
O10	C15	1.442941
C11	H21	1.089754
C11	H20	1.089914
C12	H22	1.090645
C12	H23	1.088706
C12	C16	1.506925
C13	H24	1.088822
C13	H25	1.092558
C13	C17	1.507088
C14	H26	1.091500
C14	C18	1.509157
C14	H27	1.088469
C15	H29	1.088270
C15	H28	1.091358
C15	C19	1.508212
C16	H30	1.090319
C16	H32	1.090090
C16	H31	1.090451
C17	H33	1.089562
C17	H34	1.090109
C17	H35	1.089872
C18	H38	1.090651
C18	H36	1.090262
C18	H37	1.089908
C19	H40	1.089720
C19	H39	1.090225
C19	H41	1.090114

Solvation input


CPCM Dielectric	-0.02335452Eh
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	-2932.91178078	Eh
Nuclear Repulsion	2763.86763269	Eh
Electronic Energy	-5696.77941346	Eh
One Electron Energy	-9551.50647331	Eh
Two Electron Energy	3854.72705984	Eh
Potential Energy	-5858.71269887	Eh
Kinetic Energy	2925.80091809	Eh
Virial Ratio	2.00243040
Dispersion correction	-0.023044537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66663	1.99147	0.32484
y	1.41485	-1.32518	0.08967
z	-13.05427	12.26711	-0.78717
μ [Debye]			2.17646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91178078	Eh
Final Single Point Energy	-2932.93482531
CPCM Dielectric	-0.02335452	Eh
Nuclear Repulsion	2763.86763269	Eh
Dispersion correction	-0.023044537	Eh

Report data

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