Disulfoton_CONF4_water

Title:	Disulfoton_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384474
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_CONF4_water
S	0.611376	-1.145422	-1.082428
S	-3.765947	-0.580571	-0.571251
S	0.317044	0.159701	2.055800
P	1.153624	0.302828	0.325559
O	2.751847	0.192647	0.291403
O	0.907138	1.740278	-0.326170
C	-1.143631	-1.421322	-0.651261
C	-2.051788	-0.289241	-1.085622
C	3.509369	-0.610777	1.218528
C	0.992942	2.063901	-1.729896
C	-3.674495	-0.139164	1.190811
C	3.410748	-2.090459	0.941885
C	2.389570	1.977014	-2.295071
C	-3.549259	1.349071	1.445384
H	-1.194034	-1.606078	0.421242
H	-1.407168	-2.347109	-1.163193
H	-2.061638	-0.204583	-2.172658
H	-1.717628	0.671788	-0.692913
H	4.535109	-0.264722	1.104366
H	3.188608	-0.381003	2.236064
H	0.305632	1.426320	-2.288713
H	0.620384	3.084772	-1.790861
H	-4.595759	-0.526988	1.628148
H	-2.853339	-0.685643	1.657297
H	3.693265	-2.329375	-0.083151
H	4.097470	-2.613329	1.608254
H	2.409956	-2.478982	1.127865
H	2.753286	0.951998	-2.362491
H	2.374081	2.383031	-3.306936
H	3.098796	2.564391	-1.712526
H	-4.397642	1.894106	1.032750
H	-3.513501	1.542508	2.519087
H	-2.637135	1.760101	1.013068

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	2.091384
S1	C7	1.828134
S2	C11	1.818809
S2	C8	1.813227
S3	P4	1.927196
P4	O6	1.597426
P4	O5	1.602380
O5	C9	1.441836
O6	C10	1.443101
C7	H16	1.090233
C7	C8	1.514934
C7	H15	1.089467
C8	H17	1.090372
C8	H18	1.090624
C9	H20	1.091358
C9	C12	1.508548
C9	H19	1.088545
C10	H22	1.088436
C10	C13	1.509153
C10	H21	1.091412
C11	C14	1.515036
C11	H24	1.091121
C11	H23	1.091054
C12	H27	1.089552
C12	H25	1.089769
C12	H26	1.090426
C13	H28	1.089721
C13	H29	1.090395
C13	H30	1.089666
C14	H31	1.089534
C14	H32	1.091574
C14	H33	1.089868

Solvation input


CPCM Dielectric	-0.01942868Eh
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	-2002.87167539	Eh
Nuclear Repulsion	1560.60218532	Eh
Electronic Energy	-3563.47386071	Eh
One Electron Energy	-5864.43561714	Eh
Two Electron Energy	2300.96175644	Eh
Potential Energy	-4000.72409444	Eh
Kinetic Energy	1997.85241905	Eh
Virial Ratio	2.00251233
Dispersion correction	-0.016754242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35317	-0.30858	1.04459
y	2.28252	-2.43473	-0.15221
z	-2.04242	0.95733	-1.08509
μ [Debye]			3.84792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87167539	Eh
Final Single Point Energy	-2002.88842963
CPCM Dielectric	-0.01942868	Eh
Nuclear Repulsion	1560.60218532	Eh
Dispersion correction	-0.016754242	Eh

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