Terbufos_CONF421_water

Title:	Terbufos_CONF421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390962
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_CONF421_water
S	2.105380	0.020136	-0.966037
S	-0.267360	-1.678103	0.123777
S	-1.471548	0.303408	-2.381475
P	-1.402027	-0.041389	-0.489493
O	-2.853906	-0.373306	0.096768
O	-0.804675	1.123344	0.433609
C	3.292467	-0.170640	0.430685
C	3.942601	1.205414	0.542463
C	2.581566	-0.515828	1.730334
C	4.340174	-1.221756	0.093807
C	1.177087	-1.512102	-0.997433
C	-3.117075	-0.571363	1.506398
C	-1.071700	2.518847	0.193089
C	-3.521810	-1.999976	1.766316
C	-0.049055	3.323952	0.950863
H	3.214557	1.974282	0.806246
H	4.702872	1.183841	1.325483
H	4.434145	1.503145	-0.385491
H	3.301877	-0.488379	2.552145
H	2.152632	-1.517784	1.710442
H	1.783364	0.191974	1.955234
H	3.901950	-2.214545	-0.022773
H	4.873594	-0.975269	-0.824355
H	5.073131	-1.285300	0.901897
H	0.817405	-1.642374	-2.016837
H	1.807783	-2.369886	-0.762954
H	-2.250658	-0.294948	2.110298
H	-3.922991	0.115437	1.762697
H	-1.012042	2.723167	-0.877519
H	-2.084706	2.750449	0.527092
H	-3.776267	-2.109959	2.820757
H	-4.397069	-2.281726	1.181131
H	-2.715989	-2.700355	1.545150
H	-0.104772	3.140753	2.023887
H	0.962178	3.099142	0.610170
H	-0.232376	4.385146	0.783354

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	1.842933
S1	C11	1.791778
S2	P4	2.083843
S2	C11	1.836054
S3	P4	1.924400
P4	O5	1.600570
P4	O6	1.601733
O5	C12	1.447598
O6	C13	1.441035
C7	C8	1.526006
C7	C10	1.521848
C7	C9	1.521060
C8	H18	1.091493
C8	H16	1.091232
C8	H17	1.091603
C9	H19	1.093149
C9	H20	1.090090
C9	H21	1.090271
C10	H24	1.092828
C10	H22	1.091449
C10	H23	1.090098
C11	H25	1.088819
C11	H26	1.090207
C12	H28	1.089442
C12	C14	1.507416
C12	H27	1.091686
C13	H30	1.091503
C13	H29	1.091562
C13	C15	1.506061
C14	H33	1.090318
C14	H31	1.090271
C14	H32	1.089910
C15	H34	1.089976
C15	H36	1.089862
C15	H35	1.090506

Solvation input


CPCM Dielectric	-0.02386880Eh
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	-2042.18527196	Eh
Nuclear Repulsion	1732.06929961	Eh
Electronic Energy	-3774.25457157	Eh
One Electron Energy	-6259.75328436	Eh
Two Electron Energy	2485.49871279	Eh
Potential Energy	-4079.15483366	Eh
Kinetic Energy	2036.96956170	Eh
Virial Ratio	2.00256052
Dispersion correction	-0.018256712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.56194	-14.71110	0.85084
y	4.16973	-4.12229	0.04745
z	18.30606	-15.68560	2.62045
μ [Debye]			7.00401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18527196	Eh
Final Single Point Energy	-2042.20352867
CPCM Dielectric	-0.0238688	Eh
Nuclear Repulsion	1732.06929961	Eh
Dispersion correction	-0.018256712	Eh

Report data

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