Terbufos_CONF322_water

Title:	Terbufos_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391020
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_CONF322_water
S	1.806382	-1.554008	0.751368
S	-0.185177	0.455898	1.710933
S	-0.097290	2.113574	-1.272805
P	-1.009697	0.818080	-0.179311
O	-1.177291	-0.565475	-0.944898
O	-2.508819	1.161556	0.262840
C	3.118373	-1.424334	-0.537410
C	3.450136	-2.875651	-0.869215
C	2.583989	-0.716807	-1.773447
C	4.346347	-0.716015	0.015592
C	1.554074	0.159910	1.274801
C	-1.732346	-1.770040	-0.368892
C	-2.893105	2.456806	0.771631
C	-3.185801	-1.941037	-0.733669
C	-4.314042	2.733467	0.356694
H	2.577716	-3.416969	-1.239165
H	4.210785	-2.901283	-1.651888
H	3.843542	-3.410806	-0.004258
H	3.358346	-0.687169	-2.544056
H	2.289942	0.312733	-1.568613
H	1.718970	-1.237493	-2.184815
H	4.733457	-1.222021	0.900676
H	5.136471	-0.704916	-0.739352
H	4.137167	0.321496	0.280753
H	2.117461	0.385591	2.179068
H	1.857518	0.870562	0.505930
H	-1.131692	-2.581949	-0.774749
H	-1.592011	-1.770425	0.713481
H	-2.795019	2.441892	1.858196
H	-2.219369	3.221358	0.379366
H	-3.521116	-2.915562	-0.376043
H	-3.820322	-1.184048	-0.275041
H	-3.334879	-1.916358	-1.812984
H	-4.411903	2.772641	-0.727939
H	-5.000897	1.981119	0.744221
H	-4.618669	3.700482	0.756529

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	1.843661
S1	C11	1.809739
S2	P4	2.093808
S2	C11	1.817365
S3	P4	1.925233
P4	O6	1.600262
P4	O5	1.590106
O5	C12	1.445976
O6	C13	1.443682
C7	C9	1.521167
C7	C8	1.525281
C7	C10	1.521659
C8	H17	1.091706
C8	H16	1.091332
C8	H18	1.090555
C9	H20	1.090125
C9	H19	1.092861
C9	H21	1.090227
C10	H24	1.091098
C10	H23	1.092868
C10	H22	1.090537
C11	H26	1.090077
C11	H25	1.089053
C12	H28	1.091433
C12	C14	1.508255
C12	H27	1.088440
C13	H29	1.091085
C13	C15	1.505914
C13	H30	1.091939
C14	H31	1.090886
C14	H33	1.089841
C14	H32	1.089031
C15	H35	1.089942
C15	H34	1.089743
C15	H36	1.089855

Solvation input


CPCM Dielectric	-0.01930194Eh
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	-2042.18636773	Eh
Nuclear Repulsion	1715.76566448	Eh
Electronic Energy	-3757.95203221	Eh
One Electron Energy	-6227.07198347	Eh
Two Electron Energy	2469.11995126	Eh
Potential Energy	-4079.15755336	Eh
Kinetic Energy	2036.97118562	Eh
Virial Ratio	2.00256026
Dispersion correction	-0.018185910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.29365	-4.42715	-0.13350
y	-8.86859	8.30401	-0.56457
z	-4.70754	5.60809	0.90055
μ [Debye]			2.72287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18636773	Eh
Final Single Point Energy	-2042.20455364
CPCM Dielectric	-0.01930194	Eh
Nuclear Repulsion	1715.76566448	Eh
Dispersion correction	-0.018185910	Eh

Report data

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