Ethion_CONF39_water

Title:	Ethion_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384066
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_CONF39_water
S	-0.482684	-1.582317	0.917011
S	0.213774	1.403666	1.227724
S	-3.480333	0.072989	0.927054
S	3.136917	-0.331124	1.172497
P	-2.196359	-0.938445	-0.093003
P	1.971527	0.872465	0.221875
O	-1.556190	-0.225300	-1.366826
O	-2.707704	-2.319631	-0.721900
O	1.461007	0.413312	-1.215629
O	2.526513	2.327853	-0.139025
C	-0.193290	-0.172317	2.018541
C	-2.331759	0.647442	-2.221893
C	-3.769493	-3.104861	-0.141354
C	1.979969	-0.728339	-1.927451
C	3.199407	3.142623	0.848038
C	-1.905945	2.078799	-2.021720
C	-3.339473	-3.840740	1.103005
C	3.231974	-0.381435	-2.691835
C	4.689104	3.131102	0.617609
H	-1.079402	0.014439	2.624723
H	0.616037	-0.478786	2.680708
H	-2.139711	0.313402	-3.240676
H	-3.399089	0.526577	-2.028735
H	-4.625165	-2.458586	0.061198
H	-4.054596	-3.802712	-0.926427
H	2.156487	-1.547459	-1.229007
H	1.176791	-1.027867	-2.598246
H	2.788385	4.144529	0.732513
H	2.958168	2.801953	1.857391
H	-2.127861	2.421006	-1.011573
H	-0.839494	2.207101	-2.206596
H	-2.447403	2.714284	-2.722952
H	-3.126783	-3.161747	1.928672
H	-4.150393	-4.498095	1.417450
H	-2.459876	-4.458041	0.921871
H	3.545909	-1.248980	-3.273259
H	3.063212	0.442228	-3.385225
H	4.051779	-0.115219	-2.023921
H	5.112873	2.141142	0.784204
H	4.937549	3.453427	-0.393641
H	5.163053	3.822679	1.314291

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	1.812517
S1	P5	2.090785
S2	C11	1.809645
S2	P6	2.093705
S3	P5	1.926682
S4	P6	1.926251
P5	O7	1.594057
P5	O8	1.601456
P6	O10	1.598879
P6	O9	1.593069
O7	C12	1.447178
O8	C13	1.442573
O9	C14	1.442005
O10	C15	1.446005
C11	H21	1.089678
C11	H20	1.089738
C12	H23	1.091381
C12	H22	1.089213
C12	C16	1.506708
C13	H24	1.091271
C13	H25	1.088402
C13	C17	1.508265
C14	H26	1.090844
C14	C18	1.507363
C14	H27	1.088475
C15	H29	1.092266
C15	C19	1.507457
C15	H28	1.089083
C16	H30	1.089380
C16	H31	1.089935
C16	H32	1.090295
C17	H33	1.089952
C17	H34	1.090221
C17	H35	1.089753
C18	H38	1.090440
C18	H36	1.090524
C18	H37	1.089812
C19	H39	1.089658
C19	H40	1.090066
C19	H41	1.090079

Solvation input


CPCM Dielectric	-0.02370888Eh
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	-2932.91201848	Eh
Nuclear Repulsion	2767.41296072	Eh
Electronic Energy	-5700.32497920	Eh
One Electron Energy	-9558.67505765	Eh
Two Electron Energy	3858.35007845	Eh
Potential Energy	-5858.68890041	Eh
Kinetic Energy	2925.77688193	Eh
Virial Ratio	2.00243872
Dispersion correction	-0.023479216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36615	-5.58930	-0.22315
y	2.21231	-2.28455	-0.07224
z	-11.37599	10.54077	-0.83522
μ [Debye]			2.20508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91201848	Eh
Final Single Point Energy	-2932.9354977
CPCM Dielectric	-0.02370888	Eh
Nuclear Repulsion	2767.41296072	Eh
Dispersion correction	-0.023479216	Eh

Report data

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