Disulfoton_CONF573_water

Title:	Disulfoton_CONF573_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384444
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_CONF573_water
S	0.072640	0.000943	-1.399482
S	-3.095506	-1.217035	1.495655
S	0.838858	1.837636	1.380035
P	1.456702	0.593749	0.050287
O	2.029083	-0.732428	0.730124
O	2.675134	1.049681	-0.883596
C	-1.473553	-0.040449	-0.423646
C	-1.549715	-1.200359	0.546894
C	2.577012	-1.836811	-0.026186
C	2.940924	2.428399	-1.212164
C	-4.317151	-1.672904	0.221636
C	1.806947	-3.097163	0.271848
C	1.955539	2.998576	-2.201466
C	-5.094696	-0.496013	-0.335320
H	-2.251131	-0.111719	-1.184910
H	-1.586971	0.917034	0.084386
H	-0.760012	-1.133993	1.296330
H	-1.429750	-2.153048	0.029492
H	2.566536	-1.628059	-1.097487
H	3.619393	-1.931293	0.277106
H	2.958254	3.018512	-0.294166
H	3.947229	2.422668	-1.626329
H	-3.793611	-2.216291	-0.566863
H	-4.998512	-2.384028	0.689802
H	1.779868	-3.307871	1.339919
H	0.784468	-3.036993	-0.097920
H	2.292582	-3.938025	-0.222903
H	1.903691	2.399924	-3.110374
H	0.954245	3.083639	-1.779726
H	2.282806	4.001017	-2.477929
H	-5.635538	0.027433	0.452620
H	-4.444795	0.224828	-0.830074
H	-5.827368	-0.842734	-1.066660

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	1.828847
S1	P4	2.090186
S2	C8	1.813807
S2	C11	1.823008
S3	P4	1.922815
P4	O6	1.601433
P4	O5	1.596416
O5	C9	1.446338
O6	C10	1.442035
C7	H16	1.089832
C7	H15	1.090518
C7	C8	1.514312
C8	H17	1.090729
C8	H18	1.090740
C9	C12	1.506755
C9	H19	1.091500
C9	H20	1.089711
C10	H21	1.091446
C10	H22	1.088217
C10	C13	1.508245
C11	H23	1.091373
C11	H24	1.090472
C11	C14	1.516525
C12	H25	1.088993
C12	H27	1.089802
C12	H26	1.088950
C13	H29	1.089812
C13	H30	1.090148
C13	H28	1.089581
C14	H33	1.091733
C14	H31	1.089658
C14	H32	1.089387

Solvation input


CPCM Dielectric	-0.02281957Eh
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	-2002.87173772	Eh
Nuclear Repulsion	1528.13287501	Eh
Electronic Energy	-3531.00461273	Eh
One Electron Energy	-5799.56658698	Eh
Two Electron Energy	2268.56197425	Eh
Potential Energy	-4000.73501293	Eh
Kinetic Energy	1997.86327521	Eh
Virial Ratio	2.00250691
Dispersion correction	-0.015601154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.62863	8.81036	0.18173
y	-6.83115	5.71987	-1.11129
z	-9.53685	7.18951	-2.34734
μ [Debye]			6.61745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87173772	Eh
Final Single Point Energy	-2002.88733887
CPCM Dielectric	-0.02281957	Eh
Nuclear Repulsion	1528.13287501	Eh
Dispersion correction	-0.015601154	Eh

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