Disulfoton_CONF1_gas

Title:	Disulfoton_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384824
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_CONF1_gas
S	0.445521	-1.697825	-1.025199
S	-3.825268	-0.686309	-0.309464
S	0.454552	0.658479	1.450142
P	1.153891	0.101600	-0.259365
O	2.739797	-0.117356	-0.337833
O	0.905570	1.112983	-1.475405
C	-1.256485	-1.688974	-0.358326
C	-2.159849	-0.666947	-1.020802
C	3.516828	-0.513265	0.798697
C	0.874699	2.533151	-1.274673
C	-3.549280	0.245417	1.227372
C	3.320765	-1.965259	1.171612
C	2.208520	3.112917	-0.859110
C	-3.359340	1.735365	1.018314
H	-1.191882	-1.535991	0.718383
H	-1.627488	-2.699420	-0.530572
H	-2.267623	-0.884394	-2.083796
H	-1.744145	0.337619	-0.945512
H	4.549157	-0.323507	0.506489
H	3.279682	0.135942	1.644965
H	0.558476	2.937966	-2.235135
H	0.106766	2.776039	-0.535534
H	-4.437151	0.051374	1.831191
H	-2.702808	-0.179936	1.768741
H	3.501767	-2.624278	0.323373
H	4.023313	-2.230204	1.962285
H	2.314585	-2.152842	1.544460
H	2.140393	4.201284	-0.856811
H	2.486846	2.801553	0.147192
H	3.002254	2.825283	-1.547029
H	-3.248804	2.240323	1.979197
H	-2.458069	1.947101	0.443857
H	-4.209735	2.171683	0.496381

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	1.828010
S1	P4	2.079957
S2	C8	1.811076
S2	C11	1.818281
S3	P4	1.929146
P4	O5	1.602871
P4	O6	1.601035
O5	C9	1.432558
O6	C10	1.434616
C7	H15	1.089440
C7	H16	1.090098
C7	C8	1.516404
C8	H17	1.090346
C8	H18	1.089785
C9	H20	1.092647
C9	C12	1.511884
C9	H19	1.089540
C10	C13	1.512580
C10	H21	1.089201
C10	H22	1.093180
C11	H23	1.091130
C11	C14	1.516485
C11	H24	1.091110
C12	H26	1.090382
C12	H27	1.089312
C12	H25	1.089301
C13	H29	1.089521
C13	H28	1.090500
C13	H30	1.089027
C14	H33	1.089017
C14	H31	1.091099
C14	H32	1.089551

Total SCF energy

	Value	Units
Total Energy	-2002.86615424	Eh
Nuclear Repulsion	1564.45671710	Eh
Electronic Energy	-3567.32287135	Eh
One Electron Energy	-5871.85179342	Eh
Two Electron Energy	2304.52892208	Eh
Potential Energy	-4000.76962201	Eh
Kinetic Energy	1997.90346776	Eh
Virial Ratio	2.00248395
Dispersion correction	-0.016766116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20739	-0.41343	0.79396
y	8.72326	-8.31558	0.40768
z	5.79128	-5.66059	0.13069
μ [Debye]			2.29277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86615424	Eh
Final Single Point Energy	-2002.88292036
Nuclear Repulsion	1564.4567171	Eh
Dispersion correction	-0.016766116	Eh

Report data

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