Terbufos_CONF17_water

Title:	Terbufos_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391140
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_CONF17_water
S	2.057437	-0.189358	-1.080398
S	-0.146089	-1.516689	0.683123
S	-1.766305	0.213051	-1.775987
P	-1.351811	0.077499	0.102753
O	-2.606769	-0.100545	1.085284
O	-0.611332	1.322692	0.776962
C	3.325605	-0.155321	0.260521
C	4.434734	0.720526	-0.316421
C	2.766259	0.490824	1.521924
C	3.859209	-1.547742	0.556110
C	1.009793	-1.601017	-0.733347
C	-3.839699	-0.731329	0.688612
C	-1.039316	2.675263	0.490579
C	-3.717399	-2.228758	0.554513
C	-0.065608	3.352280	-0.439558
H	5.221709	0.846773	0.429763
H	4.883203	0.275550	-1.205397
H	4.070760	1.715854	-0.579024
H	1.946692	-0.087256	1.945904
H	2.404913	1.500503	1.324749
H	3.552571	0.558506	2.278012
H	4.216120	-2.046123	-0.345873
H	4.697701	-1.472483	1.252067
H	3.111144	-2.186043	1.028090
H	0.420564	-1.762976	-1.636115
H	1.590080	-2.507442	-0.562498
H	-4.546513	-0.469279	1.474098
H	-4.190563	-0.282515	-0.242224
H	-2.047072	2.681703	0.069782
H	-1.083150	3.181633	1.454150
H	-3.333827	-2.685510	1.466738
H	-4.707305	-2.644101	0.363580
H	-3.073506	-2.515081	-0.276901
H	-0.384060	4.382531	-0.602077
H	0.940168	3.375115	-0.018520
H	-0.027360	2.853517	-1.407449

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	1.845934
S1	C11	1.791866
S2	P4	2.081353
S2	C11	1.830181
S3	P4	1.928690
P4	O6	1.597928
P4	O5	1.603741
O5	C12	1.440609
O6	C13	1.447285
C7	C10	1.520178
C7	C8	1.526479
C7	C9	1.523650
C8	H16	1.091814
C8	H17	1.090599
C8	H18	1.091840
C9	H19	1.088864
C9	H21	1.092949
C9	H20	1.090367
C10	H23	1.092286
C10	H24	1.090777
C10	H22	1.090570
C11	H25	1.090143
C11	H26	1.089738
C12	H27	1.088689
C12	C14	1.508388
C12	H28	1.091327
C13	H29	1.092101
C13	H30	1.089404
C13	C15	1.507187
C14	H33	1.089875
C14	H32	1.090357
C14	H31	1.089910
C15	H36	1.089514
C15	H34	1.090523
C15	H35	1.090587

Solvation input


CPCM Dielectric	-0.01893433Eh
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	-2042.18566725	Eh
Nuclear Repulsion	1739.80911690	Eh
Electronic Energy	-3781.99478414	Eh
One Electron Energy	-6275.62159980	Eh
Two Electron Energy	2493.62681566	Eh
Potential Energy	-4079.16304337	Eh
Kinetic Energy	2036.97737612	Eh
Virial Ratio	2.00255687
Dispersion correction	-0.018768602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.58740	-13.36432	0.22308
y	3.28290	-3.43329	-0.15039
z	5.78742	-4.68757	1.09984
μ [Debye]			2.87800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18566725	Eh
Final Single Point Energy	-2042.20443585
CPCM Dielectric	-0.01893433	Eh
Nuclear Repulsion	1739.8091169	Eh
Dispersion correction	-0.018768602	Eh

Report data

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