Disulfoton_CONF534_water

Title:	Disulfoton_CONF534_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384449
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_CONF534_water
S	0.142258	-1.280135	-1.370640
S	-4.043364	-0.096452	-0.480167
S	0.387041	0.444313	1.591836
P	1.285144	-0.224360	0.020814
O	2.488451	-1.247807	0.259429
O	2.032210	0.883637	-0.869735
C	-1.535621	-1.273605	-0.639413
C	-2.294884	-0.003206	-0.967244
C	3.352009	-1.160026	1.413192
C	1.321540	2.042329	-1.341900
C	-4.044288	0.627455	1.186869
C	4.269442	0.037254	1.375120
C	2.327833	3.019002	-1.894000
C	-3.460622	-0.248140	2.278066
H	-1.457675	-1.451450	0.431128
H	-2.020109	-2.141546	-1.087213
H	-2.285742	0.166114	-2.044438
H	-1.836539	0.867226	-0.496428
H	2.741395	-1.157410	2.317814
H	3.922132	-2.086495	1.397205
H	0.606886	1.734678	-2.109366
H	0.760892	2.489646	-0.518124
H	-3.540909	1.594723	1.146472
H	-5.097432	0.830533	1.390849
H	4.857700	0.065134	0.458321
H	3.725810	0.976773	1.473645
H	4.961876	-0.028585	2.214525
H	3.034297	3.335992	-1.126663
H	2.884805	2.595016	-2.729457
H	1.805264	3.904518	-2.254417
H	-2.391772	-0.406427	2.141594
H	-3.596033	0.231104	3.249292
H	-3.950217	-1.220563	2.312865

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	1.830304
S1	P4	2.087341
S2	C8	1.817449
S2	C11	1.817430
S3	P4	1.929203
P4	O6	1.605877
P4	O5	1.597601
O5	C9	1.443817
O6	C10	1.438944
C7	C8	1.515872
C7	H15	1.088008
C7	H16	1.090218
C8	H17	1.090459
C8	H18	1.090596
C9	H20	1.087952
C9	H19	1.091420
C9	C12	1.508845
C10	H21	1.092879
C10	H22	1.092257
C10	C13	1.507093
C11	H24	1.091770
C11	H23	1.091160
C11	C14	1.515930
C12	H25	1.089654
C12	H27	1.090138
C12	H26	1.089926
C13	H29	1.089941
C13	H30	1.089549
C13	H28	1.090128
C14	H31	1.089091
C14	H33	1.089275
C14	H32	1.091463

Solvation input


CPCM Dielectric	-0.01761895Eh
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	-2002.87151942	Eh
Nuclear Repulsion	1529.79844572	Eh
Electronic Energy	-3532.66996514	Eh
One Electron Energy	-5802.92137219	Eh
Two Electron Energy	2270.25140705	Eh
Potential Energy	-4000.73656342	Eh
Kinetic Energy	1997.86504401	Eh
Virial Ratio	2.00250591
Dispersion correction	-0.015495256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83831	-1.22084	0.61747
y	9.62338	-8.91641	0.70697
z	5.41327	-5.32675	0.08652
μ [Debye]			2.39599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87151942	Eh
Final Single Point Energy	-2002.88701467
CPCM Dielectric	-0.01761895	Eh
Nuclear Repulsion	1529.79844572	Eh
Dispersion correction	-0.015495256	Eh

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