Disulfoton_CONF401_water

Title:	Disulfoton_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384473
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_CONF401_water
S	-0.508461	0.246239	-1.576800
S	-3.476494	-0.662902	1.604499
S	1.020288	1.352507	1.253857
P	1.161316	0.271240	-0.337513
O	1.466183	-1.281341	-0.105035
O	2.307996	0.651161	-1.390825
C	-1.867520	0.410662	-0.365371
C	-2.057525	-0.827322	0.487215
C	2.330698	-1.737719	0.959326
C	2.598558	2.027098	-1.717030
C	-4.868223	-0.894031	0.457272
C	3.774356	-1.340200	0.768565
C	3.837538	2.491394	-0.994298
C	-5.028821	-2.317272	-0.037077
H	-2.743421	0.607661	-0.984536
H	-1.681802	1.294065	0.244435
H	-1.194457	-0.983592	1.135655
H	-2.164567	-1.720507	-0.128974
H	1.946301	-1.370734	1.912664
H	2.223661	-2.820573	0.949215
H	2.738577	2.054161	-2.796915
H	1.745775	2.666752	-1.478647
H	-5.749558	-0.582506	1.019791
H	-4.770647	-0.195769	-0.375155
H	3.924696	-0.264882	0.866809
H	4.372477	-1.823998	1.541217
H	4.157642	-1.661804	-0.199597
H	3.697797	2.479035	0.085756
H	4.700669	1.874843	-1.243132
H	4.062797	3.515511	-1.292080
H	-5.182300	-3.007855	0.791496
H	-5.892487	-2.388312	-0.700510
H	-4.158276	-2.652898	-0.601037

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	2.079570
S1	C7	1.828014
S2	C11	1.818367
S2	C8	1.813513
S3	P4	1.929115
P4	O6	1.602711
P4	O5	1.599218
O5	C9	1.445175
O6	C10	1.443620
C7	H16	1.089383
C7	H15	1.090585
C7	C8	1.515127
C8	H17	1.090771
C8	H18	1.090379
C9	H20	1.088178
C9	H19	1.091463
C9	C12	1.509490
C10	H21	1.089261
C10	H22	1.092347
C10	C13	1.507642
C11	C14	1.515186
C11	H23	1.090975
C11	H24	1.090883
C12	H25	1.090212
C12	H27	1.089805
C12	H26	1.090321
C13	H30	1.090060
C13	H29	1.089518
C13	H28	1.089127
C14	H33	1.090204
C14	H32	1.091379
C14	H31	1.089492

Solvation input


CPCM Dielectric	-0.02009516Eh
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	-2002.87348323	Eh
Nuclear Repulsion	1517.32005693	Eh
Electronic Energy	-3520.19354016	Eh
One Electron Energy	-5778.17827668	Eh
Two Electron Energy	2257.98473652	Eh
Potential Energy	-4000.73582940	Eh
Kinetic Energy	1997.86234617	Eh
Virial Ratio	2.00250825
Dispersion correction	-0.015068646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00135	0.13316	0.13181
y	-4.76944	4.42500	-0.34445
z	-0.94201	-0.14428	-1.08629
μ [Debye]			2.91593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87348323	Eh
Final Single Point Energy	-2002.88855188
CPCM Dielectric	-0.02009516	Eh
Nuclear Repulsion	1517.32005693	Eh
Dispersion correction	-0.015068646	Eh

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