Disulfoton_CONF1096_water

Title:	Disulfoton_CONF1096_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384540
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_CONF1096_water
S	-0.159433	-1.136688	-0.204966
S	-2.902261	0.786260	-0.920284
S	1.111235	0.706011	2.376389
P	1.396962	0.012168	0.604828
O	2.678287	-0.934113	0.513630
O	1.745805	1.089057	-0.533967
C	-1.531838	-0.818458	0.949037
C	-2.252965	0.497322	0.743350
C	3.127977	-1.510918	-0.734561
C	0.816443	2.135493	-0.863079
C	-3.979827	-0.655806	-1.160447
C	3.964192	-2.723415	-0.421704
C	1.459172	3.037337	-1.884696
C	-5.128717	-0.744206	-0.176736
H	-1.154157	-0.880345	1.969931
H	-2.202259	-1.666810	0.807055
H	-1.582722	1.334415	0.945905
H	-3.058807	0.559533	1.477758
H	2.275028	-1.793920	-1.357130
H	3.706620	-0.762997	-1.277430
H	-0.101077	1.690182	-1.257932
H	0.562980	2.693324	0.041345
H	-4.357693	-0.547528	-2.178571
H	-3.381418	-1.568261	-1.150829
H	4.329602	-3.151363	-1.354941
H	4.829751	-2.467649	0.189130
H	3.382709	-3.487481	0.093363
H	1.711062	2.495154	-2.795902
H	0.758847	3.828942	-2.149448
H	2.362056	3.506295	-1.493787
H	-5.756667	0.145099	-0.220972
H	-5.751730	-1.609963	-0.408085
H	-4.779691	-0.862142	0.849566

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	1.821123
S1	P4	2.097141
S2	C11	1.816145
S2	C8	1.809074
S3	P4	1.923925
P4	O6	1.605688
P4	O5	1.595481
O5	C9	1.446688
O6	C10	1.437726
C7	H16	1.090561
C7	H15	1.090274
C7	C8	1.514466
C8	H17	1.091320
C8	H18	1.092065
C9	C12	1.505750
C9	H20	1.090376
C9	H19	1.093254
C10	H22	1.092429
C10	C13	1.506693
C10	H21	1.093642
C11	H23	1.091368
C11	H24	1.091219
C11	C14	1.515074
C12	H27	1.089593
C12	H26	1.089829
C12	H25	1.089768
C13	H30	1.089922
C13	H28	1.089820
C13	H29	1.089581
C14	H32	1.091422
C14	H33	1.090424
C14	H31	1.089560

Solvation input


CPCM Dielectric	-0.02253094Eh
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	-2002.87192379	Eh
Nuclear Repulsion	1538.68945657	Eh
Electronic Energy	-3541.56138036	Eh
One Electron Energy	-5820.69579898	Eh
Two Electron Energy	2279.13441862	Eh
Potential Energy	-4000.72746043	Eh
Kinetic Energy	1997.85553664	Eh
Virial Ratio	2.00251089
Dispersion correction	-0.015085734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.88178	7.79556	-1.08622
y	-2.54782	1.66781	-0.88001
z	-9.67755	8.23419	-1.44336
μ [Debye]			5.10741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87192379	Eh
Final Single Point Energy	-2002.88700952
CPCM Dielectric	-0.02253094	Eh
Nuclear Repulsion	1538.68945657	Eh
Dispersion correction	-0.015085734	Eh

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