Disulfoton_CONF17_octanol

Title:	Disulfoton_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384670
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF17_octanol
S	0.538074	-0.596470	-1.596577
S	-3.310540	-1.746886	0.313404
S	-0.185991	1.952258	0.554691
P	1.132593	0.686699	-0.049434
O	1.640381	-0.201211	1.175103
O	2.525923	1.238626	-0.611065
C	-1.249249	-0.760695	-1.236154
C	-1.534944	-1.648859	-0.041530
C	2.588400	-1.281328	1.035497
C	2.739443	1.876086	-1.884468
C	-3.573541	-0.182702	1.204297
C	1.940707	-2.588915	1.414353
C	1.988061	3.172885	-2.057358
C	-3.013697	-0.173335	2.612462
H	-1.672320	-1.187850	-2.145767
H	-1.657804	0.242191	-1.114801
H	-1.011342	-1.306985	0.851357
H	-1.200543	-2.668182	-0.237329
H	2.990210	-1.329288	0.020138
H	3.419386	-1.046346	1.702256
H	3.814016	2.051234	-1.919071
H	2.495520	1.175674	-2.686403
H	-3.164595	0.640380	0.616056
H	-4.655998	-0.044503	1.221812
H	1.158290	-2.870616	0.708687
H	2.695636	-3.376552	1.406315
H	1.510738	-2.550376	2.416673
H	2.189749	3.868838	-1.242832
H	2.320765	3.639230	-2.985651
H	0.911387	3.024677	-2.128575
H	-3.464924	-0.953358	3.225552
H	-1.932882	-0.314731	2.624639
H	-3.216636	0.788304	3.088436

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	C7	1.830682
S1	P4	2.096098
S2	C8	1.813375
S2	C11	1.819212
S3	P4	1.924908
P4	O6	1.600444
P4	O5	1.595532
O5	C9	1.443912
O6	C10	1.439966
C7	C8	1.515778
C7	H15	1.090342
C7	H16	1.089690
C8	H17	1.090084
C8	H18	1.090496
C9	H19	1.093026
C9	C12	1.507588
C9	H20	1.091019
C10	H21	1.089303
C10	H22	1.092326
C10	C13	1.508693
C11	H24	1.091384
C11	C14	1.515402
C11	H23	1.091205
C12	H26	1.091034
C12	H27	1.091331
C12	H25	1.090640
C13	H30	1.089158
C13	H29	1.090824
C13	H28	1.090175
C14	H32	1.090093
C14	H33	1.092010
C14	H31	1.089918

Solvation input


CPCM Dielectric	-0.01761839Eh
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	-2002.88244515	Eh
Nuclear Repulsion	1559.09413575	Eh
Electronic Energy	-3561.97658090	Eh
One Electron Energy	-5861.40262625	Eh
Two Electron Energy	2299.42604535	Eh
Potential Energy	-4000.71205642	Eh
Kinetic Energy	1997.82961127	Eh
Virial Ratio	2.00252916
Dispersion correction	-0.016777625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13580	1.24712	1.38292
y	-2.91603	2.22459	-0.69144
z	3.27352	-4.27671	-1.00319
μ [Debye]			4.68473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88244515	Eh
Final Single Point Energy	-2002.89922277
CPCM Dielectric	-0.01761839	Eh
Nuclear Repulsion	1559.09413575	Eh
Dispersion correction	-0.016777625	Eh

Report data

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