Disulfoton_CONF1307_water

Title:	Disulfoton_CONF1307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384528
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_CONF1307_water
S	-1.124878	1.060919	-0.262675
S	-2.103315	-2.254689	0.161955
S	1.542273	2.285180	1.214010
P	0.937994	1.054254	-0.137037
O	1.396872	-0.471769	0.046762
O	1.399018	1.320718	-1.643585
C	-1.477013	-0.155152	-1.588104
C	-2.571027	-1.122842	-1.176658
C	1.277983	-1.111761	1.332164
C	2.707115	1.845286	-1.961731
C	-2.923275	-1.512162	1.605501
C	1.649294	-2.561778	1.170585
C	3.812335	0.838437	-1.757614
C	-4.421734	-1.737993	1.636013
H	-0.569876	-0.696556	-1.849030
H	-1.792085	0.405898	-2.467311
H	-2.811025	-1.733251	-2.049096
H	-3.489545	-0.599075	-0.907137
H	1.942115	-0.612526	2.040165
H	0.252415	-1.014672	1.696187
H	2.637185	2.138431	-3.007210
H	2.884365	2.746444	-1.371365
H	-2.449221	-1.978567	2.470762
H	-2.677212	-0.451263	1.646282
H	2.674577	-2.677065	0.817423
H	1.571985	-3.058835	2.137509
H	0.977614	-3.068392	0.477971
H	3.618039	-0.087985	-2.297837
H	4.741031	1.260516	-2.142345
H	3.971038	0.605560	-0.704720
H	-4.915144	-1.303754	0.765499
H	-4.661696	-2.800690	1.665281
H	-4.853128	-1.270575	2.523199

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	P4	2.066705
S1	C7	1.832918
S2	C8	1.814309
S2	C11	1.818655
S3	P4	1.925009
P4	O6	1.597884
P4	O5	1.604088
O5	C9	1.440827
O6	C10	1.444820
C7	C8	1.517425
C7	H15	1.088163
C7	H16	1.089519
C8	H18	1.091169
C8	H17	1.091488
C9	C12	1.505500
C9	H19	1.091592
C9	H20	1.092579
C10	C13	1.508947
C10	H21	1.088049
C10	H22	1.091804
C11	C14	1.515688
C11	H23	1.091301
C11	H24	1.089824
C12	H26	1.089947
C12	H25	1.090514
C12	H27	1.089737
C13	H30	1.089956
C13	H29	1.090250
C13	H28	1.089885
C14	H32	1.089846
C14	H33	1.091641
C14	H31	1.090785

Solvation input


CPCM Dielectric	-0.02082696Eh
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	-2002.87169100	Eh
Nuclear Repulsion	1557.59306329	Eh
Electronic Energy	-3560.46475429	Eh
One Electron Energy	-5858.84584389	Eh
Two Electron Energy	2298.38108960	Eh
Potential Energy	-4000.74374344	Eh
Kinetic Energy	1997.87205244	Eh
Virial Ratio	2.00250248
Dispersion correction	-0.016004460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.10739	2.56295	-0.54444
y	-14.31913	13.18409	-1.13505
z	-0.23671	-0.80992	-1.04663
μ [Debye]			4.16124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.871691	Eh
Final Single Point Energy	-2002.88769546
CPCM Dielectric	-0.02082696	Eh
Nuclear Repulsion	1557.59306329	Eh
Dispersion correction	-0.016004460	Eh

Report data

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