Disulfoton_CONF98_water

Title:	Disulfoton_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384391
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_CONF98_water
S	0.196010	-1.392341	-1.106194
S	-2.469712	0.845733	-0.844207
S	0.462315	-0.335835	2.133394
P	1.045315	-0.109139	0.310871
O	2.596773	-0.380086	-0.003182
O	0.910208	1.405570	-0.163223
C	-1.468045	-1.747729	-0.459215
C	-2.565526	-0.936932	-1.118287
C	3.236343	-1.616642	0.373638
C	1.157459	1.834929	-1.517140
C	-2.978621	0.972878	0.895135
C	4.048442	-1.444020	1.631933
C	0.634565	3.239152	-1.669366
C	-4.454260	0.718515	1.126516
H	-1.454598	-1.628008	0.624849
H	-1.630013	-2.808031	-0.659301
H	-3.530200	-1.316717	-0.774779
H	-2.545513	-1.077132	-2.199558
H	2.495696	-2.408847	0.496291
H	3.870440	-1.891395	-0.467059
H	2.229607	1.793294	-1.716684
H	0.653035	1.162102	-2.213155
H	-2.357516	0.310724	1.499896
H	-2.715938	1.990557	1.188314
H	4.790097	-0.653837	1.523796
H	3.415667	-1.215354	2.487600
H	4.578921	-2.372699	1.842834
H	0.828458	3.581485	-2.685531
H	-0.440142	3.281702	-1.499034
H	1.127308	3.929434	-0.985711
H	-5.070214	1.424458	0.571093
H	-4.745309	-0.289851	0.831115
H	-4.691198	0.825749	2.186350

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	1.820429
S1	P4	2.091889
S2	C11	1.816718
S2	C8	1.806155
S3	P4	1.926881
P4	O6	1.592910
P4	O5	1.605946
O5	C9	1.442260
O6	C10	1.441726
C7	H16	1.091104
C7	H15	1.090738
C7	C8	1.515332
C8	H18	1.090506
C8	H17	1.092168
C9	H20	1.088274
C9	H19	1.091417
C9	C12	1.507518
C10	C13	1.506132
C10	H21	1.091354
C10	H22	1.091594
C11	H23	1.090851
C11	C14	1.515173
C11	H24	1.091158
C12	H25	1.089098
C12	H27	1.090106
C12	H26	1.088512
C13	H30	1.089343
C13	H28	1.089669
C13	H29	1.088953
C14	H33	1.091278
C14	H31	1.089151
C14	H32	1.090309

Solvation input


CPCM Dielectric	-0.02032351Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87191464	Eh
Nuclear Repulsion	1578.10726770	Eh
Electronic Energy	-3580.97918234	Eh
One Electron Energy	-5900.30424733	Eh
Two Electron Energy	2319.32506499	Eh
Potential Energy	-4000.75065158	Eh
Kinetic Energy	1997.87873693	Eh
Virial Ratio	2.00249924
Dispersion correction	-0.016013483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48353	5.30523	-0.17830
y	2.63451	-3.72671	-1.09220
z	-0.48555	-0.72694	-1.21249
μ [Debye]			4.17260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87191464	Eh
Final Single Point Energy	-2002.88792813
CPCM Dielectric	-0.02032351	Eh
Nuclear Repulsion	1578.1072677	Eh
Dispersion correction	-0.016013483	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License