Terbufos_CONF203_water

Title:	Terbufos_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391119
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_CONF203_water
S	1.589004	-1.446523	-0.787903
S	0.797882	1.473339	-0.110606
S	-1.731938	0.108069	-1.922905
P	-1.136064	0.724483	-0.195568
O	-1.164314	-0.330673	0.999893
O	-1.959826	1.937304	0.456409
C	2.913431	-1.686770	0.470757
C	4.282865	-1.513793	-0.170964
C	2.749648	-0.746713	1.655339
C	2.721002	-3.129956	0.927581
C	1.662326	0.292493	-1.215084
C	-2.176930	-1.350826	1.137464
C	-2.324286	3.109150	-0.300874
C	-1.522269	-2.622950	1.608007
C	-3.672151	3.589602	0.167510
H	5.066447	-1.695714	0.569365
H	4.427924	-2.213685	-0.994862
H	4.430161	-0.502642	-0.554467
H	1.751773	-0.811876	2.089019
H	2.935778	0.292786	1.386925
H	3.473260	-1.017771	2.428244
H	2.797639	-3.836512	0.099670
H	3.496682	-3.385538	1.652192
H	1.753391	-3.272811	1.411826
H	2.689626	0.655448	-1.268294
H	1.230444	0.391258	-2.210190
H	-2.914943	-0.991780	1.855910
H	-2.682074	-1.506751	0.182377
H	-1.556676	3.868809	-0.143062
H	-2.351213	2.871721	-1.366954
H	-0.813496	-2.998349	0.870426
H	-1.001205	-2.483062	2.555462
H	-2.289020	-3.383225	1.758980
H	-3.936835	4.494551	-0.379668
H	-4.447302	2.846676	-0.019307
H	-3.668338	3.832898	1.229920

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	C11	1.792215
S1	C7	1.842838
S2	C11	1.833448
S2	P4	2.075609
S3	P4	1.928400
P4	O6	1.604554
P4	O5	1.594766
O5	C12	1.443963
O6	C13	1.442058
C7	C8	1.522195
C7	C10	1.525943
C7	C9	1.521107
C8	H16	1.093244
C8	H17	1.090733
C8	H18	1.091420
C9	H20	1.089609
C9	H21	1.092918
C9	H19	1.089990
C10	H23	1.091816
C10	H24	1.091408
C10	H22	1.091115
C11	H25	1.090831
C11	H26	1.089272
C12	C14	1.506085
C12	H27	1.090753
C12	H28	1.091638
C13	H29	1.091426
C13	H30	1.092531
C13	C15	1.505642
C14	H32	1.090297
C14	H33	1.090283
C14	H31	1.089637
C15	H35	1.089816
C15	H36	1.089919
C15	H34	1.090135

Solvation input


CPCM Dielectric	-0.01946003Eh
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	-2042.18677683	Eh
Nuclear Repulsion	1722.86996761	Eh
Electronic Energy	-3765.05674444	Eh
One Electron Energy	-6241.64223496	Eh
Two Electron Energy	2476.58549052	Eh
Potential Energy	-4079.16965266	Eh
Kinetic Energy	2036.98287583	Eh
Virial Ratio	2.00255471
Dispersion correction	-0.017833691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.82701	-8.08886	0.73815
y	-8.58751	8.89386	0.30635
z	11.42884	-10.41542	1.01342
μ [Debye]			3.28054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18677683	Eh
Final Single Point Energy	-2042.20461052
CPCM Dielectric	-0.01946003	Eh
Nuclear Repulsion	1722.86996761	Eh
Dispersion correction	-0.017833691	Eh

Report data

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