Terbufos_CONF634_water

Title:	Terbufos_CONF634_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390856
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF634_water
S	2.797836	-1.712751	0.159293
S	0.260342	-0.925543	-1.298098
S	-2.559531	0.656924	-2.004435
P	-1.469626	-0.038620	-0.576685
O	-2.100626	-1.181876	0.343509
O	-1.000132	1.018128	0.537082
C	3.388280	-0.038361	0.673755
C	3.181986	0.981069	-0.437602
C	2.713170	0.414570	1.958867
C	4.880531	-0.249218	0.917435
C	1.008202	-1.630813	0.231929
C	-3.485044	-1.152008	0.760671
C	-0.562897	2.343219	0.172018
C	-3.781335	-0.075499	1.776410
C	-1.620370	3.355937	0.533425
H	3.667680	0.666658	-1.361719
H	2.126487	1.144690	-0.651244
H	3.613324	1.940318	-0.140483
H	1.651146	0.621670	1.821569
H	3.174648	1.343856	2.300241
H	2.818973	-0.324870	2.753341
H	5.063943	-0.954767	1.728733
H	5.393218	-0.612242	0.024827
H	5.338060	0.702852	1.193194
H	0.657533	-2.656634	0.328583
H	0.672318	-1.082609	1.109667
H	-4.119010	-1.042933	-0.121183
H	-3.661934	-2.139727	1.181799
H	0.361041	2.520105	0.721901
H	-0.327368	2.391026	-0.893478
H	-3.112492	-0.134807	2.634703
H	-3.721269	0.926273	1.351371
H	-4.800389	-0.214693	2.138637
H	-1.856655	3.323024	1.597103
H	-1.254515	4.356929	0.303503
H	-2.536179	3.192856	-0.034417

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	1.848480
S1	C11	1.792981
S2	P4	2.073610
S2	C11	1.843280
S3	P4	1.926174
P4	O5	1.597483
P4	O6	1.605496
O5	C12	1.446212
O6	C13	1.442329
C7	C8	1.522140
C7	C9	1.520669
C7	C10	1.526648
C8	H18	1.092928
C8	H17	1.089263
C8	H16	1.090296
C9	H20	1.092278
C9	H19	1.090704
C9	H21	1.090484
C10	H22	1.090708
C10	H23	1.091505
C10	H24	1.091702
C11	H25	1.088402
C11	H26	1.088012
C12	H28	1.088222
C12	C14	1.509432
C12	H27	1.091548
C13	H29	1.089643
C13	C15	1.508132
C13	H30	1.092264
C14	H33	1.090438
C14	H31	1.089741
C14	H32	1.089868
C15	H34	1.090103
C15	H35	1.090275
C15	H36	1.089838

Solvation input


CPCM Dielectric	-0.02071003Eh
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	-2042.18762382	Eh
Nuclear Repulsion	1706.95789224	Eh
Electronic Energy	-3749.14551606	Eh
One Electron Energy	-6208.61678549	Eh
Two Electron Energy	2459.47126943	Eh
Potential Energy	-4079.14216701	Eh
Kinetic Energy	2036.95454319	Eh
Virial Ratio	2.00256907
Dispersion correction	-0.019115205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.91298	-9.45712	0.45587
y	13.57195	-12.62110	0.95085
z	17.96853	-15.63947	2.32906
μ [Debye]			6.49848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18762382	Eh
Final Single Point Energy	-2042.20673902
CPCM Dielectric	-0.02071003	Eh
Nuclear Repulsion	1706.95789224	Eh
Dispersion correction	-0.019115205	Eh

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