Disulfoton_CONF1144_water

Title:	Disulfoton_CONF1144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384536
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_CONF1144_water
S	-0.222189	-0.399823	-1.547120
S	-3.660112	-0.019292	1.235112
S	1.063702	0.982643	1.307234
P	1.397696	-0.023305	-0.305655
O	2.028321	-1.476362	-0.088943
O	2.423698	0.607233	-1.363867
C	-1.528628	-0.811539	-0.325995
C	-2.347819	0.403521	0.058366
C	2.881504	-1.774757	1.038020
C	2.332279	2.001068	-1.735200
C	-4.889836	-0.763433	0.120383
C	4.227408	-1.099381	0.946143
C	3.390094	2.809493	-1.028353
C	-6.077929	-1.250248	0.928253
H	-1.070493	-1.277064	0.545704
H	-2.139511	-1.568892	-0.816307
H	-2.789496	0.877013	-0.819900
H	-1.715876	1.144062	0.548767
H	2.366732	-1.499891	1.960217
H	2.986003	-2.857943	1.022547
H	2.468575	2.028948	-2.815438
H	1.334387	2.390924	-1.520314
H	-5.201256	-0.014789	-0.609456
H	-4.438869	-1.593802	-0.423954
H	4.737841	-1.343464	0.014815
H	4.148867	-0.014813	1.029756
H	4.850784	-1.446783	1.770472
H	4.390040	2.431478	-1.241189
H	3.342104	3.841887	-1.375751
H	3.237450	2.809775	0.050523
H	-5.788824	-2.024332	1.639222
H	-6.547733	-0.437910	1.483371
H	-6.829769	-1.674931	0.262679

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	1.835058
S1	P4	2.075338
S2	C8	1.812627
S2	C11	1.818952
S3	P4	1.929999
P4	O5	1.598758
P4	O6	1.603144
O5	C9	1.444648
O6	C10	1.445345
C7	H16	1.089572
C7	H15	1.089248
C7	C8	1.514985
C8	H18	1.090067
C8	H17	1.091157
C9	H20	1.088325
C9	H19	1.091324
C9	C12	1.508652
C10	H22	1.092681
C10	H21	1.089159
C10	C13	1.507367
C11	H24	1.090498
C11	C14	1.516973
C11	H23	1.090924
C12	H26	1.090618
C12	H25	1.089720
C12	H27	1.090323
C13	H28	1.089994
C13	H30	1.089621
C13	H29	1.090333
C14	H32	1.090305
C14	H33	1.090233
C14	H31	1.090076

Solvation input


CPCM Dielectric	-0.01984039Eh
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	-2002.87191915	Eh
Nuclear Repulsion	1499.54415452	Eh
Electronic Energy	-3502.41607366	Eh
One Electron Energy	-5742.69407029	Eh
Two Electron Energy	2240.27799663	Eh
Potential Energy	-4000.73453579	Eh
Kinetic Energy	1997.86261664	Eh
Virial Ratio	2.00250733
Dispersion correction	-0.014129297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.42989	3.47581	0.04592
y	-0.06342	-0.32778	-0.39120
z	0.88943	-1.98192	-1.09249
μ [Debye]			2.95186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87191915	Eh
Final Single Point Energy	-2002.88604844
CPCM Dielectric	-0.01984039	Eh
Nuclear Repulsion	1499.54415452	Eh
Dispersion correction	-0.014129297	Eh

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