Disulfoton_CONF275_octanol

Title:	Disulfoton_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384659
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_CONF275_octanol
S	0.232774	-1.521389	-1.166294
S	-4.005950	-0.902606	-0.014423
S	0.218281	0.951718	1.197250
P	1.132620	0.132609	-0.292366
O	2.601356	-0.436352	-0.004283
O	1.410790	1.086212	-1.543873
C	-1.521408	-0.978478	-1.203990
C	-2.297127	-1.514129	-0.017440
C	2.910182	-1.207745	1.171784
C	1.635641	2.502543	-1.388979
C	-3.774467	0.735960	0.743665
C	4.344923	-0.947831	1.551613
C	2.963357	2.820546	-0.744398
C	-3.579938	0.686282	2.245865
H	-1.926120	-1.360763	-2.140925
H	-1.552147	0.109381	-1.258095
H	-1.812148	-1.250410	0.922216
H	-2.352571	-2.602515	-0.060152
H	2.240611	-0.929227	1.988785
H	2.746228	-2.263429	0.946844
H	1.589728	2.899852	-2.401616
H	0.811593	2.938549	-0.820241
H	-2.939211	1.240897	0.255121
H	-4.672555	1.302722	0.491415
H	5.031766	-1.226408	0.751785
H	4.506006	0.101197	1.801943
H	4.596026	-1.544159	2.429349
H	3.794187	2.365336	-1.284097
H	3.109603	3.901330	-0.757297
H	3.002572	2.498857	0.297057
H	-2.708823	0.092624	2.523529
H	-3.424429	1.692980	2.639239
H	-4.451426	0.261630	2.744303

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	1.836662
S1	P4	2.075857
S2	C8	1.814951
S2	C11	1.820214
S3	P4	1.930262
P4	O6	1.597813
P4	O5	1.601216
O5	C9	1.439984
O6	C10	1.442409
C7	H16	1.089637
C7	C8	1.515441
C7	H15	1.089854
C8	H17	1.089819
C8	H18	1.090634
C9	C12	1.506754
C9	H20	1.091764
C9	H19	1.092423
C10	H22	1.092071
C10	H21	1.088759
C10	C13	1.509782
C11	H23	1.091462
C11	H24	1.091518
C11	C14	1.515557
C12	H26	1.090446
C12	H27	1.090450
C12	H25	1.090451
C13	H28	1.090307
C13	H30	1.090711
C13	H29	1.090710
C14	H32	1.091956
C14	H33	1.090074
C14	H31	1.090123

Solvation input


CPCM Dielectric	-0.01550955Eh
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	-2002.88497331	Eh
Nuclear Repulsion	1531.84493954	Eh
Electronic Energy	-3534.72991285	Eh
One Electron Energy	-5807.01693278	Eh
Two Electron Energy	2272.28701994	Eh
Potential Energy	-4000.73530895	Eh
Kinetic Energy	1997.85033564	Eh
Virial Ratio	2.00252003
Dispersion correction	-0.015368447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.44791	-3.47134	0.97658
y	7.60511	-7.12287	0.48225
z	8.48985	-8.45429	0.03556
μ [Debye]			2.76989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88497331	Eh
Final Single Point Energy	-2002.90034176
CPCM Dielectric	-0.01550955	Eh
Nuclear Repulsion	1531.84493954	Eh
Dispersion correction	-0.015368447	Eh

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