Disulfoton_CONF650_water

Title:	Disulfoton_CONF650_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384430
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_CONF650_water
S	0.059557	-0.511005	-1.806171
S	-3.863366	-1.188654	0.174320
S	0.219164	1.514927	0.973351
P	1.154395	0.403401	-0.300648
O	1.966412	-0.824744	0.317287
O	2.291414	1.137177	-1.157364
C	-1.296403	-1.294479	-0.848023
C	-2.499665	-0.382970	-0.716818
C	2.722141	-0.687895	1.543630
C	2.081598	2.410960	-1.800619
C	-3.605358	-0.594572	1.873227
C	2.016154	-1.388583	2.674996
C	3.385849	3.164376	-1.812092
C	-2.350455	-1.102478	2.554653
H	-0.910461	-1.620981	0.116197
H	-1.548640	-2.192729	-1.411381
H	-2.876002	-0.120189	-1.705866
H	-2.241337	0.545682	-0.207485
H	3.693169	-1.139067	1.343457
H	2.889260	0.364712	1.779235
H	1.724246	2.227399	-2.815111
H	1.313598	2.975166	-1.267506
H	-3.631007	0.496286	1.868661
H	-4.493131	-0.928571	2.413443
H	2.628326	-1.324729	3.574684
H	1.051656	-0.927654	2.889089
H	1.857473	-2.443861	2.452938
H	3.730361	3.377443	-0.800647
H	4.164696	2.613796	-2.339411
H	3.243221	4.114543	-2.326069
H	-2.299780	-2.190609	2.539009
H	-1.450571	-0.705871	2.085627
H	-2.339837	-0.778717	3.597055

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	1.835894
S1	P4	2.073984
S2	C11	1.818182
S2	C8	1.817398
S3	P4	1.932154
P4	O6	1.601625
P4	O5	1.596733
O5	C9	1.446987
O6	C10	1.442332
C7	H15	1.088703
C7	H16	1.089885
C7	C8	1.515224
C8	H18	1.090205
C8	H17	1.090367
C9	H20	1.091522
C9	H19	1.089275
C9	C12	1.506443
C10	C13	1.506266
C10	H22	1.091953
C10	H21	1.091141
C11	H23	1.091169
C11	H24	1.091572
C11	C14	1.515616
C12	H26	1.090205
C12	H25	1.090078
C12	H27	1.090000
C13	H28	1.089544
C13	H30	1.089648
C13	H29	1.089865
C14	H32	1.089529
C14	H33	1.091575
C14	H31	1.089423

Solvation input


CPCM Dielectric	-0.01782234Eh
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	-2002.87148370	Eh
Nuclear Repulsion	1535.24695850	Eh
Electronic Energy	-3538.11844220	Eh
One Electron Energy	-5813.85307023	Eh
Two Electron Energy	2275.73462804	Eh
Potential Energy	-4000.73442139	Eh
Kinetic Energy	1997.86293769	Eh
Virial Ratio	2.00250695
Dispersion correction	-0.015856556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42682	-2.43183	0.99499
y	0.89815	-0.71921	0.17894
z	10.73714	-10.48248	0.25465
μ [Debye]			2.64990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8714837	Eh
Final Single Point Energy	-2002.88734025
CPCM Dielectric	-0.01782234	Eh
Nuclear Repulsion	1535.2469585	Eh
Dispersion correction	-0.015856556	Eh

Report data

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