Disulfoton_CONF575_octanol

Title:	Disulfoton_CONF575_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384606
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_CONF575_octanol
S	-0.451762	-0.206614	-1.994574
S	-1.914096	-1.829761	0.742649
S	-0.072982	1.794411	0.773365
P	0.731882	0.525116	-0.440619
O	1.464473	-0.723866	0.240659
O	1.885579	1.093954	-1.399823
C	-2.158015	-0.031843	-1.388286
C	-2.723527	-1.300419	-0.783266
C	1.424507	-1.063619	1.635004
C	3.085234	1.662674	-0.841103
C	-2.640997	-0.675261	1.942354
C	2.744562	-0.740691	2.291302
C	3.776354	2.452861	-1.922519
C	-4.075815	-0.994386	2.311871
H	-2.739490	0.244328	-2.270562
H	-2.202949	0.815208	-0.701148
H	-2.634574	-2.129818	-1.486149
H	-3.791899	-1.159739	-0.603399
H	0.606135	-0.538310	2.129381
H	1.211870	-2.131381	1.683884
H	2.830684	2.309871	0.002393
H	3.728532	0.860198	-0.472997
H	-1.997122	-0.734648	2.822055
H	-2.540513	0.342098	1.561114
H	2.721096	-1.078800	3.328760
H	3.575996	-1.246027	1.797579
H	2.941023	0.332772	2.295180
H	4.055329	1.821719	-2.767603
H	3.148437	3.267017	-2.286855
H	4.689737	2.890258	-1.517602
H	-4.446629	-0.265891	3.035557
H	-4.740069	-0.955332	1.447563
H	-4.162155	-1.984495	2.758631

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	1.819184
S1	P4	2.085957
S2	C11	1.816741
S2	C8	1.806598
S3	P4	1.932013
P4	O5	1.600245
P4	O6	1.604577
O5	C9	1.435698
O6	C10	1.440411
C7	H16	1.091638
C7	H15	1.092151
C7	C8	1.514971
C8	H17	1.090807
C8	H18	1.092503
C9	H19	1.090913
C9	H20	1.089825
C9	C12	1.509157
C10	H22	1.092384
C10	H21	1.093227
C10	C13	1.507151
C11	H24	1.091082
C11	C14	1.515614
C11	H23	1.091776
C12	H26	1.091059
C12	H27	1.091300
C12	H25	1.091415
C13	H30	1.090661
C13	H28	1.091024
C13	H29	1.090812
C14	H32	1.090774
C14	H33	1.089663
C14	H31	1.091755

Solvation input


CPCM Dielectric	-0.01734910Eh
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	-2002.88238657	Eh
Nuclear Repulsion	1572.33387975	Eh
Electronic Energy	-3575.21626632	Eh
One Electron Energy	-5888.61905669	Eh
Two Electron Energy	2313.40279037	Eh
Potential Energy	-4000.73221002	Eh
Kinetic Energy	1997.84982344	Eh
Virial Ratio	2.00251899
Dispersion correction	-0.016130740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22583	-0.38225	-0.15642
y	-0.25643	0.06243	-0.19400
z	10.34064	-9.80571	0.53493
μ [Debye]			1.50000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88238657	Eh
Final Single Point Energy	-2002.89851731
CPCM Dielectric	-0.0173491	Eh
Nuclear Repulsion	1572.33387975	Eh
Dispersion correction	-0.016130740	Eh

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