Terbufos_CONF151_water

Title:	Terbufos_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391151
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_CONF151_water
S	2.121210	0.107460	-1.095271
S	0.098119	-1.709657	0.408878
S	-1.679408	0.075211	-1.865950
P	-1.301845	-0.226236	0.000488
O	-2.517495	-0.725224	0.918684
O	-0.780913	1.020906	0.847869
C	3.383373	0.107318	0.249552
C	2.751248	0.420701	1.600198
C	4.138867	-1.211308	0.298929
C	4.326727	1.239254	-0.147506
C	1.271123	-1.464541	-0.973032
C	-3.404665	-1.776076	0.474912
C	-1.197956	2.381527	0.602066
C	-4.723079	-1.203048	0.022386
C	-0.018226	3.294189	0.813389
H	2.237521	1.382169	1.586584
H	2.036489	-0.341861	1.905209
H	3.531418	0.469688	2.364168
H	4.965165	-1.126840	1.008265
H	4.557180	-1.476388	-0.672789
H	3.512133	-2.036191	0.640442
H	4.824454	1.040498	-1.097453
H	3.802134	2.193514	-0.229322
H	5.097097	1.353607	0.617714
H	0.717781	-1.579570	-1.904873
H	1.965730	-2.301340	-0.906172
H	-2.939122	-2.359577	-0.322771
H	-3.534888	-2.436533	1.331489
H	-1.581624	2.475341	-0.415305
H	-2.009443	2.612724	1.292941
H	-5.206290	-0.635877	0.818091
H	-4.600593	-0.555550	-0.845371
H	-5.389827	-2.019237	-0.257851
H	-0.335280	4.325772	0.657769
H	0.377547	3.217631	1.826227
H	0.783162	3.077451	0.106702

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	1.844344
S1	C11	1.791306
S2	P4	2.080197
S2	C11	1.829124
S3	P4	1.927956
P4	O6	1.595239
P4	O5	1.603084
O5	C12	1.445093
O6	C13	1.444172
C7	C9	1.520521
C7	C10	1.526057
C7	C8	1.523823
C8	H18	1.093030
C8	H16	1.090193
C8	H17	1.088767
C9	H21	1.090806
C9	H19	1.092273
C9	H20	1.090637
C10	H24	1.091837
C10	H22	1.090704
C10	H23	1.092018
C11	H25	1.089838
C11	H26	1.089579
C12	H28	1.089443
C12	H27	1.092475
C12	C14	1.507102
C13	C15	1.506444
C13	H29	1.091351
C13	H30	1.090537
C14	H32	1.089614
C14	H33	1.090527
C14	H31	1.090102
C15	H35	1.090109
C15	H34	1.090369
C15	H36	1.090231

Solvation input


CPCM Dielectric	-0.01892896Eh
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	-2042.18643574	Eh
Nuclear Repulsion	1729.22615188	Eh
Electronic Energy	-3771.41258763	Eh
One Electron Energy	-6254.35947363	Eh
Two Electron Energy	2482.94688600	Eh
Potential Energy	-4079.16757429	Eh
Kinetic Energy	2036.98113855	Eh
Virial Ratio	2.00255540
Dispersion correction	-0.018316294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.10792	-11.65097	0.45695
y	6.79231	-7.11196	-0.31965
z	7.83261	-6.78422	1.04839
μ [Debye]			3.01831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18643574	Eh
Final Single Point Energy	-2042.20475204
CPCM Dielectric	-0.01892896	Eh
Nuclear Repulsion	1729.22615188	Eh
Dispersion correction	-0.018316294	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License