Disulfoton_CONF646_water

Title:	Disulfoton_CONF646_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384431
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_CONF646_water
S	-0.105174	0.203116	-1.903197
S	-3.554050	-1.607529	0.231487
S	0.124028	1.519882	1.252206
P	1.006821	0.586556	-0.181637
O	1.569867	-0.872303	0.188824
O	2.252897	1.417712	-0.745878
C	-1.767615	-0.071347	-1.188417
C	-1.901038	-1.406575	-0.485037
C	2.147521	-1.147143	1.484123
C	3.079844	0.946434	-1.834409
C	-3.344093	-0.664151	1.772735
C	3.442425	-0.411144	1.727807
C	4.377563	1.709598	-1.802233
C	-4.661570	-0.606991	2.521609
H	-2.438997	-0.017202	-2.045458
H	-1.993886	0.768134	-0.532125
H	-1.165170	-1.521283	0.312037
H	-1.749228	-2.225358	-1.188391
H	1.413540	-0.913929	2.257688
H	2.308794	-2.223495	1.487239
H	3.261236	-0.125277	-1.737054
H	2.553555	1.121071	-2.775629
H	-2.577801	-1.150043	2.378609
H	-2.994040	0.342319	1.540858
H	3.297552	0.665389	1.817996
H	3.869756	-0.760584	2.668027
H	4.170528	-0.604127	0.939646
H	5.002267	1.381975	-2.632890
H	4.214984	2.782011	-1.909394
H	4.924606	1.527378	-0.877070
H	-4.529896	-0.062946	3.457157
H	-5.429495	-0.093151	1.943397
H	-5.030729	-1.603050	2.767392

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	2.085025
S1	C7	1.830287
S2	C11	1.819200
S2	C8	1.812798
S3	P4	1.925182
P4	O5	1.607026
P4	O6	1.600592
O5	C9	1.444652
O6	C10	1.445975
C7	H16	1.089333
C7	H15	1.090048
C7	C8	1.515051
C8	H18	1.090027
C8	H17	1.090865
C9	H20	1.088371
C9	C12	1.509256
C9	H19	1.091568
C10	C13	1.505832
C10	H22	1.092416
C10	H21	1.091305
C11	C14	1.516517
C11	H23	1.091044
C11	H24	1.090544
C12	H25	1.089975
C12	H26	1.090291
C12	H27	1.090217
C13	H30	1.090132
C13	H29	1.089947
C13	H28	1.089763
C14	H32	1.089986
C14	H33	1.090331
C14	H31	1.090217

Solvation input


CPCM Dielectric	-0.02078540Eh
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	-2002.87282698	Eh
Nuclear Repulsion	1527.74451422	Eh
Electronic Energy	-3530.61734120	Eh
One Electron Energy	-5798.74186416	Eh
Two Electron Energy	2268.12452296	Eh
Potential Energy	-4000.72460433	Eh
Kinetic Energy	1997.85177736	Eh
Virial Ratio	2.00251322
Dispersion correction	-0.015371290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76366	-4.20116	1.56250
y	-3.55756	2.62316	-0.93440
z	7.16254	-7.45188	-0.28934
μ [Debye]			4.68563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87282698	Eh
Final Single Point Energy	-2002.88819827
CPCM Dielectric	-0.0207854	Eh
Nuclear Repulsion	1527.74451422	Eh
Dispersion correction	-0.015371290	Eh

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