Ethion_CONF37_octanol

Title:	Ethion_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384127
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_CONF37_octanol
S	-0.490384	-1.547354	0.921286
S	0.489362	1.360805	1.178546
S	-3.338569	0.304581	1.201232
S	3.286899	-0.561557	1.059319
P	-2.196902	-0.717650	0.034998
P	2.170356	0.697029	0.119906
O	-1.585623	0.040833	-1.226339
O	-2.825510	-2.011355	-0.663928
O	1.594852	0.246489	-1.294660
O	2.811290	2.102343	-0.291414
C	0.001776	-0.177874	2.001072
C	-2.141481	1.254965	-1.765716
C	-3.872665	-2.807991	-0.073001
C	2.018506	-0.942441	-1.989566
C	3.578783	2.902016	0.630114
C	-3.373657	0.996273	-2.595803
C	-3.379304	-3.708166	1.031673
C	3.283861	-0.704044	-2.773225
C	4.538670	3.748659	-0.163776
H	-0.818109	0.083866	2.670017
H	0.826742	-0.554416	2.605408
H	-2.352874	1.952897	-0.953605
H	-1.340395	1.678628	-2.370242
H	-4.667813	-2.150202	0.282905
H	-4.267905	-3.394174	-0.901675
H	2.142018	-1.761704	-1.279588
H	1.186170	-1.192135	-2.646449
H	2.891965	3.523003	1.208796
H	4.117994	2.253470	1.325055
H	-4.201194	0.623147	-1.991033
H	-3.695729	1.932356	-3.054351
H	-3.176874	0.283170	-3.396485
H	-2.555047	-4.340336	0.701010
H	-3.059724	-3.148700	1.910709
H	-4.196958	-4.362411	1.337573
H	3.526544	-1.603427	-3.341265
H	3.169813	0.117541	-3.480538
H	4.129213	-0.487326	-2.119008
H	4.016973	4.399819	-0.865425
H	5.105535	4.380974	0.520045
H	5.248221	3.133816	-0.717566

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	1.812080
S1	P5	2.094306
S2	C11	1.811580
S2	P6	2.094531
S3	P5	1.925737
S4	P6	1.926968
P5	O7	1.593716
P5	O8	1.599162
P6	O10	1.598402
P6	O9	1.592227
O7	C12	1.440147
O8	C13	1.442344
O9	C14	1.440809
O10	C15	1.441435
C11	H21	1.089759
C11	H20	1.090049
C12	H22	1.091476
C12	H23	1.089349
C12	C16	1.508053
C13	H24	1.091612
C13	H25	1.089278
C13	C17	1.507987
C14	H26	1.091108
C14	C18	1.507341
C14	H27	1.089323
C15	H29	1.092842
C15	H28	1.091887
C15	C19	1.506137
C16	H30	1.090774
C16	H32	1.090106
C16	H31	1.090985
C17	H33	1.090127
C17	H34	1.089880
C17	H35	1.090949
C18	H38	1.090682
C18	H36	1.091079
C18	H37	1.090092
C19	H40	1.090307
C19	H41	1.090036
C19	H39	1.090178

Solvation input


CPCM Dielectric	-0.02013479Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.92742757	Eh
Nuclear Repulsion	2742.55558765	Eh
Electronic Energy	-5675.48301521	Eh
One Electron Energy	-9508.59340556	Eh
Two Electron Energy	3833.11039035	Eh
Potential Energy	-5858.68571971	Eh
Kinetic Energy	2925.75829214	Eh
Virial Ratio	2.00245035
Dispersion correction	-0.022213927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57072	-1.77972	-0.20900
y	1.35358	-1.27345	0.08014
z	-14.25838	13.38875	-0.86963
μ [Debye]			2.28248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92742757	Eh
Final Single Point Energy	-2932.94964149
CPCM Dielectric	-0.02013479	Eh
Nuclear Repulsion	2742.55558765	Eh
Dispersion correction	-0.022213927	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License