Terbufos_CONF131_water

Title:	Terbufos_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391166
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_CONF131_water
S	3.151362	-0.261622	1.002039
S	0.201514	0.036515	1.382425
S	-0.809181	0.794632	-1.781951
P	-1.300399	0.643865	0.080193
O	-2.442934	-0.420924	0.443627
O	-1.884699	1.963890	0.764858
C	3.253699	-1.431454	-0.423078
C	1.954131	-2.197833	-0.619610
C	3.628720	-0.676622	-1.690433
C	4.375253	-2.386172	-0.027287
C	1.714614	0.745134	0.627040
C	-2.385894	-1.769571	-0.068521
C	-2.713181	2.902419	0.042792
C	-3.372333	-1.950324	-1.193409
C	-4.088749	2.360517	-0.258744
H	2.097150	-2.950432	-1.398896
H	1.642788	-2.709889	0.290492
H	1.138514	-1.549846	-0.943484
H	2.866044	0.048684	-1.977163
H	3.731312	-1.379201	-2.520645
H	4.575113	-0.148482	-1.576332
H	4.536648	-3.106857	-0.831127
H	5.317817	-1.861360	0.138457
H	4.131802	-2.945694	0.876927
H	1.879342	1.737090	1.042870
H	1.566164	0.849340	-0.448290
H	-1.372113	-2.014834	-0.394850
H	-2.623061	-2.417643	0.774012
H	-2.773011	3.771114	0.695798
H	-2.199518	3.204104	-0.871962
H	-4.387914	-1.719559	-0.873214
H	-3.122364	-1.323247	-2.048244
H	-3.353148	-2.989905	-1.520524
H	-4.063382	1.546383	-0.983819
H	-4.591058	2.012143	0.643389
H	-4.691927	3.161521	-0.687154

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	1.846602
S1	C11	1.793997
S2	C11	1.833635
S2	P4	2.078563
S3	P4	1.931737
P4	O5	1.603511
P4	O6	1.597698
O5	C12	1.443744
O6	C13	1.445198
C7	C9	1.522038
C7	C10	1.525130
C7	C8	1.521459
C8	H16	1.092770
C8	H18	1.090877
C8	H17	1.089689
C9	H20	1.092426
C9	H19	1.090852
C9	H21	1.089775
C10	H24	1.090842
C10	H23	1.091479
C10	H22	1.091602
C11	H26	1.090519
C11	H25	1.088130
C12	H27	1.092884
C12	H28	1.089086
C12	C14	1.507019
C13	H29	1.088406
C13	H30	1.091622
C13	C15	1.508897
C14	H33	1.090000
C14	H31	1.089579
C14	H32	1.089244
C15	H34	1.090501
C15	H36	1.090397
C15	H35	1.089735

Solvation input


CPCM Dielectric	-0.01750865Eh
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	-2042.18694440	Eh
Nuclear Repulsion	1699.22270772	Eh
Electronic Energy	-3741.40965211	Eh
One Electron Energy	-6193.71037506	Eh
Two Electron Energy	2452.30072295	Eh
Potential Energy	-4079.16366361	Eh
Kinetic Energy	2036.97671922	Eh
Virial Ratio	2.00255782
Dispersion correction	-0.018125772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26097	-1.81956	-0.55860
y	-10.63143	10.17631	-0.45512
z	-10.93293	10.34431	-0.58862
μ [Debye]			2.36489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1869444	Eh
Final Single Point Energy	-2042.20507017
CPCM Dielectric	-0.01750865	Eh
Nuclear Repulsion	1699.22270772	Eh
Dispersion correction	-0.018125772	Eh

Report data

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