Terbufos_CONF182_water

Title:	Terbufos_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391132
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_CONF182_water
S	2.730501	-0.036465	1.096118
S	-0.258877	0.049185	1.216116
S	-0.952105	0.869969	-2.012661
P	-1.673048	0.465747	-0.268042
O	-2.635159	-0.803114	-0.131578
O	-2.708766	1.535339	0.319040
C	3.028140	-1.169640	-0.329946
C	1.803537	-2.015947	-0.646653
C	3.453603	-0.368708	-1.552388
C	4.175509	-2.056790	0.143710
C	1.262961	0.881245	0.626165
C	-2.241086	-2.101734	-0.627531
C	-2.586660	2.945910	0.056313
C	-2.049975	-3.073665	0.507724
C	-1.424946	3.582525	0.779008
H	1.440411	-2.554566	0.228854
H	0.984635	-1.416347	-1.046278
H	2.068973	-2.751036	-1.410939
H	3.675982	-1.048310	-2.378705
H	4.347148	0.222659	-1.353102
H	2.667692	0.306036	-1.894883
H	5.062658	-1.474746	0.400196
H	3.893936	-2.653322	1.012707
H	4.454737	-2.744469	-0.656740
H	1.324351	1.861929	1.094361
H	1.202722	1.022671	-0.453827
H	-3.044453	-2.425432	-1.287793
H	-1.334380	-2.024052	-1.231230
H	-2.512365	3.108240	-1.020475
H	-3.530431	3.369312	0.394070
H	-1.850087	-4.062159	0.093536
H	-1.205902	-2.799341	1.139728
H	-2.943223	-3.148316	1.127715
H	-1.454536	3.380207	1.849342
H	-0.462137	3.254374	0.385487
H	-1.477366	4.662939	0.641151

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	1.845625
S1	C11	1.793522
S2	C11	1.832036
S2	P4	2.091920
S3	P4	1.930505
P4	O5	1.598214
P4	O6	1.600439
O5	C12	1.444880
O6	C13	1.440016
C7	C9	1.522129
C7	C10	1.525726
C7	C8	1.521904
C8	H18	1.093135
C8	H17	1.090789
C8	H16	1.090176
C9	H19	1.092754
C9	H21	1.090980
C9	H20	1.089886
C10	H23	1.091004
C10	H22	1.091601
C10	H24	1.091600
C11	H26	1.090877
C11	H25	1.088447
C12	H27	1.089094
C12	H28	1.092064
C12	C14	1.506644
C13	H30	1.088142
C13	H29	1.091487
C13	C15	1.509022
C14	H31	1.090242
C14	H33	1.089887
C14	H32	1.089560
C15	H34	1.089689
C15	H36	1.090434
C15	H35	1.090662

Solvation input


CPCM Dielectric	-0.01897508Eh
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	-2042.18575754	Eh
Nuclear Repulsion	1721.53897742	Eh
Electronic Energy	-3763.72473496	Eh
One Electron Energy	-6238.03496701	Eh
Two Electron Energy	2474.31023205	Eh
Potential Energy	-4079.15984576	Eh
Kinetic Energy	2036.97408821	Eh
Virial Ratio	2.00255853
Dispersion correction	-0.019205670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.76716	-12.38143	0.38573
y	-8.23918	8.01948	-0.21970
z	-3.04180	2.85897	-0.18283
μ [Debye]			1.22029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18575754	Eh
Final Single Point Energy	-2042.20496321
CPCM Dielectric	-0.01897508	Eh
Nuclear Repulsion	1721.53897742	Eh
Dispersion correction	-0.019205670	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License