Disulfoton_CONF449_octanol

Title:	Disulfoton_CONF449_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384623
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_CONF449_octanol
S	-0.013062	0.109798	-1.415734
S	-3.348283	-0.601833	1.442026
S	0.921114	2.019240	1.249356
P	1.425151	0.634579	0.013814
O	1.836441	-0.712856	0.766737
O	2.701431	0.898929	-0.915696
C	-1.557261	0.292128	-0.452455
C	-1.744380	-0.771838	0.609991
C	2.308984	-1.884522	0.070373
C	3.092562	2.209292	-1.368465
C	-4.459314	-1.394126	0.239797
C	1.837565	-3.108272	0.811344
C	2.191090	2.760648	-2.445067
C	-4.361137	-2.906639	0.220205
H	-2.340938	0.237946	-1.210013
H	-1.577883	1.293551	-0.023145
H	-0.992992	-0.673722	1.394100
H	-1.646507	-1.774276	0.191217
H	1.937032	-1.901875	-0.957113
H	3.398393	-1.840663	0.031102
H	3.136408	2.885654	-0.512324
H	4.106656	2.079061	-1.743395
H	-5.463458	-1.080601	0.530749
H	-4.280187	-0.972592	-0.750992
H	2.194126	-3.119161	1.841709
H	0.749080	-3.175860	0.817357
H	2.225384	-3.998362	0.314803
H	1.188506	2.974182	-2.074480
H	2.614930	3.698928	-2.805739
H	2.112480	2.082170	-3.294692
H	-3.364079	-3.247240	-0.061101
H	-4.599135	-3.330969	1.195591
H	-5.063212	-3.320551	-0.506739

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	1.829126
S1	P4	2.094626
S2	C8	1.814852
S2	C11	1.818646
S3	P4	1.922993
P4	O6	1.600862
P4	O5	1.597383
O5	C9	1.442574
O6	C10	1.440498
C7	H16	1.089762
C7	H15	1.091320
C7	C8	1.515199
C8	H17	1.090430
C8	H18	1.090795
C9	H20	1.090999
C9	H19	1.092876
C9	C12	1.506266
C10	H21	1.091955
C10	H22	1.088999
C10	C13	1.508548
C11	H24	1.091531
C11	H23	1.091447
C11	C14	1.515823
C12	H27	1.090512
C12	H25	1.090370
C12	H26	1.090598
C13	H28	1.090003
C13	H29	1.090914
C13	H30	1.090126
C14	H31	1.090535
C14	H33	1.092099
C14	H32	1.089989

Solvation input


CPCM Dielectric	-0.01911668Eh
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	-2002.88510019	Eh
Nuclear Repulsion	1521.10950857	Eh
Electronic Energy	-3523.99460876	Eh
One Electron Energy	-5785.47166255	Eh
Two Electron Energy	2261.47705379	Eh
Potential Energy	-4000.72305150	Eh
Kinetic Energy	1997.83795131	Eh
Virial Ratio	2.00252631
Dispersion correction	-0.015037835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.47948	6.68073	0.20125
y	-13.01536	11.65876	-1.35660
z	-7.41615	5.32134	-2.09480
μ [Debye]			6.36418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88510019	Eh
Final Single Point Energy	-2002.90013803
CPCM Dielectric	-0.01911668	Eh
Nuclear Repulsion	1521.10950857	Eh
Dispersion correction	-0.015037835	Eh

Report data

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