Terbufos_CONF275_water

Title:	Terbufos_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391057
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_CONF275_water
S	2.960192	-0.351484	1.062218
S	-0.035523	-0.331428	1.334590
S	-0.953830	0.570946	-1.829568
P	-1.449678	0.459600	0.035360
O	-2.731203	-0.438974	0.375009
O	-1.802689	1.849131	0.741745
C	3.188191	-1.219282	-0.551458
C	4.442320	-2.060762	-0.337325
C	2.000239	-2.112509	-0.878035
C	3.424678	-0.208421	-1.665148
C	1.461529	0.607971	0.835872
C	-3.136987	-1.559395	-0.438398
C	-2.700879	2.804747	0.134889
C	-2.242625	-2.761675	-0.262189
C	-2.352872	4.175667	0.651574
H	4.669617	-2.606555	-1.254968
H	5.310040	-1.443980	-0.097405
H	4.310874	-2.793647	0.460084
H	2.217033	-2.681536	-1.785763
H	1.094089	-1.535695	-1.065830
H	1.794542	-2.821552	-0.076373
H	3.645418	-0.734476	-2.597053
H	2.547552	0.412902	-1.851645
H	4.266597	0.446341	-1.440759
H	1.535927	1.493083	1.464606
H	1.353215	0.937104	-0.198230
H	-4.152783	-1.780075	-0.115071
H	-3.176154	-1.249842	-1.484175
H	-2.604529	2.765476	-0.952105
H	-3.723756	2.529788	0.396162
H	-2.173249	-3.062540	0.783248
H	-2.664128	-3.596409	-0.822874
H	-1.235664	-2.585344	-0.642359
H	-3.039790	4.903556	0.219965
H	-2.444425	4.234098	1.736175
H	-1.339804	4.462510	0.369544

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	1.846350
S1	C11	1.793816
S2	C11	1.836397
S2	P4	2.076911
S3	P4	1.932930
P4	O5	1.601594
P4	O6	1.598247
O5	C12	1.442787
O6	C13	1.445068
C7	C10	1.522521
C7	C8	1.525379
C7	C9	1.521755
C8	H18	1.090990
C8	H17	1.091293
C8	H16	1.091615
C9	H19	1.093051
C9	H20	1.090454
C9	H21	1.089823
C10	H22	1.092660
C10	H23	1.090951
C10	H24	1.089904
C11	H26	1.090609
C11	H25	1.088239
C12	C14	1.508778
C12	H28	1.091333
C12	H27	1.088614
C13	H30	1.090937
C13	H29	1.091962
C13	C15	1.505820
C14	H31	1.090079
C14	H32	1.090327
C14	H33	1.090684
C15	H35	1.090025
C15	H36	1.090012
C15	H34	1.089938

Solvation input


CPCM Dielectric	-0.01724737Eh
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	-2042.18724056	Eh
Nuclear Repulsion	1699.76701352	Eh
Electronic Energy	-3741.95425408	Eh
One Electron Energy	-6194.89789197	Eh
Two Electron Energy	2452.94363789	Eh
Potential Energy	-4079.15729480	Eh
Kinetic Energy	2036.97005424	Eh
Virial Ratio	2.00256125
Dispersion correction	-0.017907615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.91189	-7.64811	-0.73622
y	-4.83051	4.79315	-0.03736
z	-8.30081	7.75992	-0.54089
μ [Debye]			2.32401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18724056	Eh
Final Single Point Energy	-2042.20514817
CPCM Dielectric	-0.01724737	Eh
Nuclear Repulsion	1699.76701352	Eh
Dispersion correction	-0.017907615	Eh

Report data

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