Terbufos_CONF538_water

Title:	Terbufos_CONF538_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390901
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_CONF538_water
S	1.796873	-1.283945	0.686964
S	0.222159	1.028238	1.647435
S	-0.748446	1.149250	-1.621436
P	-1.241303	0.715014	0.191658
O	-1.749576	-0.768515	0.469860
O	-2.439401	1.561934	0.838938
C	3.060008	-1.592107	-0.619002
C	4.357776	-0.867875	-0.290886
C	3.270535	-3.102618	-0.581567
C	2.531165	-1.172767	-1.982921
C	1.721958	0.519772	0.764919
C	-2.481141	-1.532023	-0.516432
C	-2.491764	2.998803	0.696881
C	-1.598140	-2.591830	-1.123074
C	-3.520709	3.392350	-0.332044
H	4.731326	-1.141891	0.696421
H	5.122550	-1.133216	-1.024911
H	4.241615	0.216635	-0.322906
H	3.651246	-3.434550	0.385445
H	3.999294	-3.388059	-1.342675
H	2.346615	-3.645272	-0.790420
H	2.329338	-0.102616	-2.037593
H	3.272816	-1.404081	-2.751463
H	1.610887	-1.701491	-2.232715
H	2.548586	0.939276	1.338544
H	1.721613	0.974201	-0.226201
H	-3.320652	-1.974294	0.018794
H	-2.887630	-0.874231	-1.286395
H	-2.748476	3.386542	1.681972
H	-1.507792	3.395273	0.434928
H	-1.187855	-3.253924	-0.360671
H	-2.189733	-3.197069	-1.810431
H	-0.772368	-2.152043	-1.682338
H	-3.254912	3.025101	-1.323133
H	-4.510142	3.015488	-0.072583
H	-3.579356	4.480018	-0.380670

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	1.842830
S1	C11	1.806954
S2	C11	1.812945
S2	P4	2.087850
S3	P4	1.928414
P4	O5	1.592669
P4	O6	1.603647
O5	C12	1.445996
O6	C13	1.444823
C7	C10	1.521774
C7	C9	1.525571
C7	C8	1.521964
C8	H17	1.092739
C8	H18	1.091183
C8	H16	1.090596
C9	H19	1.090978
C9	H21	1.091660
C9	H20	1.091720
C10	H22	1.090388
C10	H23	1.092799
C10	H24	1.090348
C11	H26	1.090332
C11	H25	1.090112
C12	H27	1.089426
C12	C14	1.506949
C12	H28	1.091223
C13	H30	1.092707
C13	H29	1.089333
C13	C15	1.507413
C14	H33	1.089995
C14	H32	1.090301
C14	H31	1.089936
C15	H34	1.089852
C15	H36	1.090333
C15	H35	1.090102

Solvation input


CPCM Dielectric	-0.01925457Eh
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	-2042.18641725	Eh
Nuclear Repulsion	1719.04110097	Eh
Electronic Energy	-3761.22751822	Eh
One Electron Energy	-6233.90608970	Eh
Two Electron Energy	2472.67857148	Eh
Potential Energy	-4079.15746738	Eh
Kinetic Energy	2036.97105013	Eh
Virial Ratio	2.00256035
Dispersion correction	-0.018171164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.82402	-9.44016	0.38386
y	-8.65256	8.86518	0.21262
z	-11.71679	11.27384	-0.44296
μ [Debye]			1.58484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18641725	Eh
Final Single Point Energy	-2042.20458841
CPCM Dielectric	-0.01925457	Eh
Nuclear Repulsion	1719.04110097	Eh
Dispersion correction	-0.018171164	Eh

Report data

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