Disulfoton_CONF99_gas

Title:	Disulfoton_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384713
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_CONF99_gas
S	0.464750	-1.739042	-0.896288
S	-3.711238	-0.253631	-0.522523
S	0.883789	0.583413	1.576061
P	1.444404	-0.066853	-0.151035
O	2.984182	-0.502425	-0.260968
O	1.315429	0.962502	-1.368531
C	-1.227504	-1.459141	-0.259158
C	-1.948304	-0.318965	-0.954463
C	3.727928	-0.973911	0.870390
C	1.752123	2.322932	-1.217117
C	-3.742880	1.009588	0.781036
C	3.312827	-2.357311	1.316102
C	0.563142	3.247908	-1.114232
C	-3.100212	0.601696	2.093159
H	-1.173499	-1.310831	0.818590
H	-1.738953	-2.404815	-0.440299
H	-1.884136	-0.440085	-2.036019
H	-1.490243	0.640901	-0.711822
H	4.766084	-0.966680	0.539891
H	3.628056	-0.260932	1.692004
H	2.396330	2.433064	-0.341023
H	2.352946	2.545777	-2.099139
H	-3.295546	1.926748	0.392392
H	-4.805049	1.217613	0.923471
H	3.356804	-3.073452	0.496411
H	3.988982	-2.699006	2.100403
H	2.302839	-2.361178	1.724618
H	-0.091638	3.149499	-1.979668
H	-0.011824	3.042610	-0.211767
H	0.904321	4.282552	-1.067582
H	-3.529121	-0.327291	2.467047
H	-2.023724	0.467433	1.990311
H	-3.257429	1.375160	2.847344

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	2.076377
S1	C7	1.829755
S2	C8	1.816254
S2	C11	1.815486
S3	P4	1.928729
P4	O6	1.599532
P4	O5	1.603971
O5	C9	1.433676
O6	C10	1.436801
C7	H15	1.089244
C7	H16	1.090271
C7	C8	1.517565
C8	H17	1.090207
C8	H18	1.090888
C9	C12	1.511543
C9	H19	1.089518
C9	H20	1.092412
C10	C13	1.509914
C10	H22	1.090234
C10	H21	1.093011
C11	C14	1.516926
C11	H23	1.091941
C11	H24	1.091680
C12	H27	1.089484
C12	H26	1.090444
C12	H25	1.089351
C13	H30	1.090444
C13	H28	1.089679
C13	H29	1.089576
C14	H33	1.091677
C14	H32	1.089693
C14	H31	1.089391

Total SCF energy

	Value	Units
Total Energy	-2002.86530409	Eh
Nuclear Repulsion	1553.75646713	Eh
Electronic Energy	-3556.62177122	Eh
One Electron Energy	-5850.48060982	Eh
Two Electron Energy	2293.85883860	Eh
Potential Energy	-4000.76620587	Eh
Kinetic Energy	1997.90090178	Eh
Virial Ratio	2.00248481
Dispersion correction	-0.016387257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.64609	3.36288	0.71679
y	7.37050	-6.93462	0.43588
z	6.79309	-6.69322	0.09988
μ [Debye]			2.14740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86530409	Eh
Final Single Point Energy	-2002.88169135
Nuclear Repulsion	1553.75646713	Eh
Dispersion correction	-0.016387257	Eh

Report data

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