Disulfoton_CONF861_water

Title:	Disulfoton_CONF861_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384406
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_CONF861_water
S	-0.503897	0.312495	-1.592082
S	-3.296759	-0.854131	1.661619
S	1.008830	1.690321	1.125793
P	1.186250	0.526030	-0.402982
O	1.584044	-0.991841	-0.099484
O	2.290447	0.922774	-1.493435
C	-1.838372	0.361081	-0.340947
C	-1.870009	-0.868890	0.544336
C	2.621809	-1.345081	0.842706
C	2.471779	2.294490	-1.911332
C	-4.623540	-1.394457	0.543716
C	2.210876	-2.607375	1.553649
C	3.681722	2.896993	-1.245535
C	-4.558597	-2.864428	0.180995
H	-2.747728	0.446354	-0.937040
H	-1.732567	1.274339	0.243257
H	-0.992032	-0.903004	1.190430
H	-1.868729	-1.784123	-0.048506
H	3.548581	-1.484539	0.285245
H	2.773214	-0.532810	1.556162
H	2.592029	2.260749	-2.993384
H	1.575568	2.881470	-1.697694
H	-5.549302	-1.173448	1.077117
H	-4.623776	-0.766963	-0.348986
H	2.046712	-3.428536	0.855734
H	3.004047	-2.907027	2.238689
H	1.302095	-2.456744	2.136898
H	3.824180	3.913460	-1.613839
H	3.559569	2.945066	-0.163864
H	4.585254	2.330633	-1.471626
H	-3.639606	-3.111915	-0.350896
H	-4.615151	-3.493505	1.068823
H	-5.392712	-3.127365	-0.471923

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	2.077535
S1	C7	1.829897
S2	C8	1.812224
S2	C11	1.817143
S3	P4	1.929820
P4	O6	1.601794
P4	O5	1.598213
O5	C9	1.445495
O6	C10	1.445380
C7	C8	1.515769
C7	H16	1.089279
C7	H15	1.090654
C8	H17	1.090617
C8	H18	1.090465
C9	C12	1.505886
C9	H19	1.090467
C9	H20	1.091663
C10	H21	1.089236
C10	H22	1.092420
C10	C13	1.506737
C11	H23	1.091053
C11	C14	1.515453
C11	H24	1.091176
C12	H27	1.090299
C12	H26	1.090042
C12	H25	1.090110
C13	H28	1.090480
C13	H30	1.090069
C13	H29	1.089608
C14	H31	1.090276
C14	H33	1.091415
C14	H32	1.089576

Solvation input


CPCM Dielectric	-0.02000716Eh
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	-2002.87383626	Eh
Nuclear Repulsion	1510.53633990	Eh
Electronic Energy	-3513.41017616	Eh
One Electron Energy	-5764.58612899	Eh
Two Electron Energy	2251.17595283	Eh
Potential Energy	-4000.73314238	Eh
Kinetic Energy	1997.85930612	Eh
Virial Ratio	2.00250995
Dispersion correction	-0.014456760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14181	2.28814	0.14633
y	-9.08637	8.54099	-0.54538
z	0.64219	-1.76349	-1.12130
μ [Debye]			3.19111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87383626	Eh
Final Single Point Energy	-2002.88829302
CPCM Dielectric	-0.02000716	Eh
Nuclear Repulsion	1510.5363399	Eh
Dispersion correction	-0.014456760	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License