Terbufos_CONF618_water

Title:	Terbufos_CONF618_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390860
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_CONF618_water
S	3.115394	-0.333125	-0.734492
S	0.204370	-0.423496	-1.361325
S	-3.099673	-0.049750	-1.506147
P	-1.497107	0.466361	-0.570258
O	-1.480089	0.167137	1.011394
O	-1.087223	2.012347	-0.608130
C	3.289879	-1.178472	0.897515
C	3.547190	-0.147890	1.988720
C	2.058446	-2.009002	1.221765
C	4.509937	-2.076534	0.725194
C	1.559017	0.548017	-0.577996
C	-2.301554	-0.850581	1.618416
C	-2.057424	3.073742	-0.465809
C	-1.873569	-2.255442	1.270619
C	-2.595820	3.205314	0.937814
H	2.708946	0.540756	2.107449
H	3.688907	-0.651237	2.948211
H	4.441981	0.439322	1.781796
H	1.840661	-2.735278	0.439200
H	1.174583	-1.387796	1.365627
H	2.224199	-2.553983	2.154113
H	5.403539	-1.504782	0.468327
H	4.711237	-2.594982	1.664563
H	4.352879	-2.832855	-0.045108
H	1.329207	0.757757	0.466085
H	1.649070	1.494437	-1.106449
H	-2.209315	-0.673894	2.688870
H	-3.343166	-0.682272	1.339607
H	-1.518484	3.972932	-0.758053
H	-2.864670	2.918003	-1.184122
H	-2.496433	-2.954961	1.828955
H	-2.004028	-2.475316	0.211011
H	-0.835893	-2.445026	1.542154
H	-3.194341	4.114852	0.994817
H	-3.240710	2.372307	1.216916
H	-1.792879	3.289681	1.669900

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	1.846213
S1	C11	1.795330
S2	C11	1.841877
S2	P4	2.076694
S3	P4	1.926260
P4	O6	1.599847
P4	O5	1.609797
O5	C12	1.441884
O6	C13	1.445028
C7	C8	1.522838
C7	C9	1.520311
C7	C10	1.524714
C8	H18	1.090086
C8	H17	1.092733
C8	H16	1.091322
C9	H21	1.092589
C9	H20	1.089866
C9	H19	1.089640
C10	H22	1.091515
C10	H24	1.090896
C10	H23	1.091661
C11	H26	1.087696
C11	H25	1.089453
C12	H28	1.091338
C12	H27	1.088852
C12	C14	1.509228
C13	C15	1.509085
C13	H29	1.088304
C13	H30	1.091730
C14	H32	1.090015
C14	H33	1.089240
C14	H31	1.090424
C15	H34	1.090292
C15	H36	1.089854
C15	H35	1.089808

Solvation input


CPCM Dielectric	-0.02100930Eh
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	-2042.18670854	Eh
Nuclear Repulsion	1699.72890386	Eh
Electronic Energy	-3741.91561241	Eh
One Electron Energy	-6194.39887746	Eh
Two Electron Energy	2452.48326506	Eh
Potential Energy	-4079.14022802	Eh
Kinetic Energy	2036.95351948	Eh
Virial Ratio	2.00256913
Dispersion correction	-0.018407960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.47669	-9.93824	0.53845
y	-3.70096	4.30919	0.60823
z	21.92725	-19.31955	2.60770
μ [Debye]			6.94241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18670854	Eh
Final Single Point Energy	-2042.2051165
CPCM Dielectric	-0.0210093	Eh
Nuclear Repulsion	1699.72890386	Eh
Dispersion correction	-0.018407960	Eh

Report data

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