Disulfoton_CONF190_water

Title:	Disulfoton_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384512
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_CONF190_water
S	0.040195	-1.405856	-0.626316
S	-3.702480	0.487477	0.861944
S	1.322333	0.688954	1.747191
P	1.341746	0.127642	-0.099447
O	2.731004	-0.433038	-0.670812
O	0.985899	1.255396	-1.179217
C	-1.428314	-1.010553	0.391293
C	-2.143390	0.254626	-0.042086
C	3.703887	-1.104463	0.155611
C	1.341105	2.641398	-0.984473
C	-4.913382	-0.139948	-0.338061
C	3.295048	-2.509237	0.521771
C	2.826031	2.889061	-1.085707
C	-4.803433	-1.618665	-0.648458
H	-1.116701	-0.958264	1.434222
H	-2.065179	-1.887342	0.278678
H	-2.352843	0.248858	-1.112536
H	-1.527280	1.130073	0.164292
H	4.613926	-1.108815	-0.441485
H	3.891107	-0.505861	1.048781
H	0.804212	3.172249	-1.768449
H	0.951933	2.979715	-0.022394
H	-5.883784	0.084395	0.108276
H	-4.839640	0.455397	-1.249520
H	4.122959	-2.986467	1.046946
H	2.430116	-2.527104	1.184525
H	3.071073	-3.107227	-0.361270
H	3.376356	2.437733	-0.259726
H	3.233775	2.516271	-2.025035
H	3.003848	3.964153	-1.048212
H	-5.609247	-1.916561	-1.321730
H	-3.863154	-1.860344	-1.144413
H	-4.879289	-2.222546	0.255322

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	1.829839
S1	P4	2.079241
S2	C11	1.816579
S2	C8	1.817210
S3	P4	1.930161
P4	O6	1.601362
P4	O5	1.603389
O5	C9	1.442320
O6	C10	1.443987
C7	H15	1.089742
C7	H16	1.089513
C7	C8	1.516519
C8	H18	1.090225
C8	H17	1.090764
C9	C12	1.508182
C9	H19	1.088445
C9	H20	1.091388
C10	H22	1.091563
C10	C13	1.508837
C10	H21	1.088428
C11	H24	1.091160
C11	H23	1.091433
C11	C14	1.514939
C12	H26	1.089802
C12	H25	1.090410
C12	H27	1.089733
C13	H30	1.090343
C13	H29	1.089754
C13	H28	1.090321
C14	H33	1.089608
C14	H32	1.090186
C14	H31	1.091501

Solvation input


CPCM Dielectric	-0.01941130Eh
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	-2002.87203148	Eh
Nuclear Repulsion	1524.30694332	Eh
Electronic Energy	-3527.17897479	Eh
One Electron Energy	-5792.15166680	Eh
Two Electron Energy	2264.97269200	Eh
Potential Energy	-4000.73195304	Eh
Kinetic Energy	1997.85992156	Eh
Virial Ratio	2.00250874
Dispersion correction	-0.015289635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.41898	3.57222	0.15324
y	-2.08632	1.82738	-0.25894
z	-4.98177	3.79513	-1.18664
μ [Debye]			3.11165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87203148	Eh
Final Single Point Energy	-2002.88732111
CPCM Dielectric	-0.0194113	Eh
Nuclear Repulsion	1524.30694332	Eh
Dispersion correction	-0.015289635	Eh

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