Terbufos_CONF444_water

Title:	Terbufos_CONF444_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390950
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_CONF444_water
S	1.686995	-0.803792	1.228181
S	0.714770	0.803903	-1.231325
S	-2.445705	0.790733	-2.204396
P	-1.279560	0.867138	-0.673834
O	-1.480502	-0.280762	0.429651
O	-1.360952	2.171067	0.246797
C	3.234551	-1.549198	0.561645
C	3.256765	-2.951351	1.163104
C	3.195512	-1.635281	-0.956412
C	4.447273	-0.756465	1.029327
C	1.572968	0.779774	0.395579
C	-1.541467	-1.665336	0.034874
C	-2.599842	2.873592	0.486645
C	-1.748487	-2.501516	1.269215
C	-3.544975	2.110204	1.380346
H	4.166998	-3.465388	0.848635
H	3.251587	-2.927911	2.254090
H	2.405914	-3.547111	0.829551
H	3.210043	-0.651117	-1.426716
H	2.312018	-2.168278	-1.307891
H	4.078875	-2.171617	-1.311752
H	4.503256	-0.720083	2.117432
H	5.362960	-1.223226	0.658365
H	4.435552	0.268777	0.656183
H	1.082681	1.481497	1.067928
H	2.564822	1.187993	0.197457
H	-2.364039	-1.799258	-0.670699
H	-0.609850	-1.938274	-0.465753
H	-2.295789	3.809736	0.951653
H	-3.067665	3.109428	-0.471179
H	-0.921898	-2.391440	1.970412
H	-2.677967	-2.244706	1.777554
H	-1.806007	-3.550803	0.979761
H	-4.397099	2.749358	1.613595
H	-3.931328	1.211168	0.900226
H	-3.069706	1.830820	2.320381

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	1.792738
S1	C7	1.842506
S2	C11	1.839539
S2	P4	2.071750
S3	P4	1.925708
P4	O6	1.598254
P4	O5	1.604908
O5	C12	1.441045
O6	C13	1.444270
C7	C9	1.520997
C7	C8	1.525870
C7	C10	1.522448
C8	H18	1.090933
C8	H16	1.091627
C8	H17	1.091250
C9	H20	1.090039
C9	H21	1.092819
C9	H19	1.090860
C10	H23	1.092685
C10	H22	1.090151
C10	H24	1.091098
C11	H26	1.090720
C11	H25	1.088508
C12	H28	1.092260
C12	H27	1.091968
C12	C14	1.505208
C13	H29	1.088598
C13	H30	1.091743
C13	C15	1.508224
C14	H31	1.089515
C14	H32	1.090089
C14	H33	1.089998
C15	H36	1.089771
C15	H34	1.090430
C15	H35	1.089977

Solvation input


CPCM Dielectric	-0.02029339Eh
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	-2042.18915836	Eh
Nuclear Repulsion	1713.77651206	Eh
Electronic Energy	-3755.96567041	Eh
One Electron Energy	-6222.87793378	Eh
Two Electron Energy	2466.91226336	Eh
Potential Energy	-4079.16032018	Eh
Kinetic Energy	2036.97116182	Eh
Virial Ratio	2.00256164
Dispersion correction	-0.018075998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.50380	-11.17921	1.32458
y	-13.47092	13.05356	-0.41736
z	13.51294	-12.06268	1.45026
μ [Debye]			5.10386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18915836	Eh
Final Single Point Energy	-2042.20723436
CPCM Dielectric	-0.02029339	Eh
Nuclear Repulsion	1713.77651206	Eh
Dispersion correction	-0.018075998	Eh

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