Disulfoton_CONF916_water

Title:	Disulfoton_CONF916_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384399
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_CONF916_water
S	-0.290601	-0.047173	-2.042970
S	-3.437999	-2.014388	0.421006
S	0.168582	1.692138	0.868988
P	0.942561	0.542261	-0.476374
O	1.578026	-0.822612	0.077961
O	2.091087	1.172435	-1.394460
C	-1.856331	-0.357186	-1.147432
C	-1.803507	-1.567509	-0.234561
C	1.717434	-1.158622	1.471376
C	3.267948	1.775580	-0.813096
C	-3.456568	-1.167830	2.029236
C	3.004870	-0.625961	2.047163
C	3.812790	2.785314	-1.788990
C	-3.615177	0.337868	1.964724
H	-2.581573	-0.510445	-1.947060
H	-2.136974	0.551272	-0.616714
H	-1.134718	-1.409395	0.612467
H	-1.433031	-2.433969	-0.783156
H	0.855311	-0.789186	2.029352
H	1.694677	-2.246926	1.502977
H	3.009544	2.256901	0.132773
H	3.996044	0.989388	-0.607877
H	-4.297663	-1.614572	2.562513
H	-2.554305	-1.445501	2.576939
H	3.870631	-0.979287	1.486784
H	3.018913	0.464192	2.063137
H	3.107511	-0.975604	3.074964
H	4.717338	3.229119	-1.373497
H	4.074738	2.325073	-2.741704
H	3.098725	3.588143	-1.971703
H	-3.725857	0.743024	2.972581
H	-2.745394	0.818084	1.516401
H	-4.497425	0.620090	1.390925

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	1.830193
S1	P4	2.079025
S2	C8	1.816875
S2	C11	1.817528
S3	P4	1.931647
P4	O5	1.604363
P4	O6	1.599723
O5	C9	1.440119
O6	C10	1.444566
C7	H16	1.088907
C7	C8	1.516907
C7	H15	1.090353
C8	H17	1.090750
C8	H18	1.090395
C9	H19	1.091364
C9	H20	1.089001
C9	C12	1.507564
C10	H22	1.091025
C10	H21	1.092296
C10	C13	1.506249
C11	H24	1.091402
C11	H23	1.091514
C11	C14	1.515403
C12	H26	1.090360
C12	H27	1.090486
C12	H25	1.090140
C13	H29	1.090001
C13	H30	1.089866
C13	H28	1.089864
C14	H33	1.089613
C14	H32	1.090011
C14	H31	1.091869

Solvation input


CPCM Dielectric	-0.02059865Eh
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	-2002.87224029	Eh
Nuclear Repulsion	1535.90777296	Eh
Electronic Energy	-3538.78001325	Eh
One Electron Energy	-5814.91290966	Eh
Two Electron Energy	2276.13289641	Eh
Potential Energy	-4000.72215897	Eh
Kinetic Energy	1997.84991868	Eh
Virial Ratio	2.00251386
Dispersion correction	-0.016196082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68920	-4.36408	1.32512
y	1.65324	-2.02866	-0.37542
z	11.91819	-10.80112	1.11707
μ [Debye]			4.50747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87224029	Eh
Final Single Point Energy	-2002.88843637
CPCM Dielectric	-0.02059865	Eh
Nuclear Repulsion	1535.90777296	Eh
Dispersion correction	-0.016196082	Eh

Report data

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