Disulfoton_CONF630_gas

Title:	Disulfoton_CONF630_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384739
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_CONF630_gas
S	0.181894	-1.775105	-1.042103
S	-2.590602	0.436893	-0.718559
S	0.456032	0.271752	1.700262
P	1.010462	-0.108415	-0.107761
O	2.574707	-0.448290	-0.278890
O	0.860177	1.042456	-1.196644
C	-1.396003	-2.041187	-0.183879
C	-2.576623	-1.362811	-0.857283
C	3.213828	-1.386056	0.593645
C	1.302356	2.378949	-0.914524
C	-3.156025	0.608478	0.997504
C	4.065523	-0.673716	1.617859
C	0.133059	3.271652	-0.577746
C	-3.324807	2.078909	1.332160
H	-1.282536	-1.740476	0.858883
H	-1.533221	-3.124610	-0.196063
H	-3.507515	-1.759960	-0.442642
H	-2.583530	-1.592358	-1.923462
H	2.474521	-2.023074	1.087145
H	3.820948	-2.028380	-0.045164
H	2.036061	2.385699	-0.104234
H	1.810647	2.717009	-1.817609
H	-4.104388	0.079038	1.111792
H	-2.422258	0.160114	1.668436
H	4.601703	-1.405425	2.223122
H	4.803469	-0.030339	1.139448
H	3.450952	-0.068352	2.282406
H	-0.626918	3.237919	-1.356703
H	-0.323323	2.969996	0.363120
H	0.476567	4.301975	-0.477626
H	-4.043011	2.562051	0.670078
H	-3.681985	2.191176	2.355777
H	-2.376708	2.609117	1.253994

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	2.082637
S1	C7	1.815794
S2	C11	1.814943
S2	C8	1.805097
S3	P4	1.928955
P4	O5	1.609864
P4	O6	1.591463
O5	C9	1.431502
O6	C10	1.435732
C7	H15	1.091171
C7	C8	1.519056
C7	H16	1.092146
C8	H18	1.090632
C8	H17	1.093716
C9	C12	1.510572
C9	H19	1.093576
C9	H20	1.090528
C10	C13	1.509170
C10	H22	1.090049
C10	H21	1.093132
C11	C14	1.517448
C11	H24	1.090685
C11	H23	1.092136
C12	H27	1.088938
C12	H25	1.090518
C12	H26	1.089668
C13	H30	1.090682
C13	H28	1.088796
C13	H29	1.088352
C14	H33	1.089092
C14	H32	1.089941
C14	H31	1.089769

Total SCF energy

	Value	Units
Total Energy	-2002.86289582	Eh
Nuclear Repulsion	1595.57747571	Eh
Electronic Energy	-3598.44037153	Eh
One Electron Energy	-5934.72510950	Eh
Two Electron Energy	2336.28473797	Eh
Potential Energy	-4000.77978120	Eh
Kinetic Energy	1997.91688539	Eh
Virial Ratio	2.00247558
Dispersion correction	-0.016566985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.60343	3.61634	0.01291
y	8.01023	-8.36311	-0.35288
z	7.94895	-7.75164	0.19731
μ [Debye]			1.02817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86289582	Eh
Final Single Point Energy	-2002.8794628
Nuclear Repulsion	1595.57747571	Eh
Dispersion correction	-0.016566985	Eh

Report data

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