Terbufos_CONF386_water

Title:	Terbufos_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390980
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_CONF386_water
S	1.873146	-0.739194	1.214133
S	0.534082	0.539081	-1.270681
S	-2.681975	0.370535	-2.004278
P	-1.412063	0.655680	-0.583003
O	-1.541273	-0.312072	0.687417
O	-1.424090	2.092998	0.122987
C	3.416132	-1.399420	0.449392
C	3.628122	-2.740750	1.145173
C	3.247570	-1.610334	-1.047594
C	4.586251	-0.469498	0.736804
C	1.521728	0.742690	0.267979
C	-2.049445	-1.658542	0.595366
C	-2.612644	2.542921	0.818540
C	-1.166172	-2.589018	-0.200484
C	-2.685657	4.043547	0.712080
H	2.811233	-3.434916	0.942640
H	4.550265	-3.195971	0.778765
H	3.723128	-2.629581	2.226669
H	4.140122	-2.097935	-1.447157
H	3.132392	-0.669316	-1.587216
H	2.388280	-2.241825	-1.273227
H	5.506478	-0.895636	0.329597
H	4.455149	0.510871	0.275650
H	4.726949	-0.324776	1.808113
H	1.013038	1.447390	0.923234
H	2.443602	1.230243	-0.048176
H	-2.126024	-1.990975	1.629286
H	-3.057067	-1.627211	0.177248
H	-3.500506	2.084048	0.376797
H	-2.544015	2.220384	1.858352
H	-1.572546	-3.598335	-0.125406
H	-1.139353	-2.323874	-1.257463
H	-0.146031	-2.599618	0.181453
H	-3.569986	4.396015	1.243608
H	-1.814147	4.522472	1.158429
H	-2.769029	4.364284	-0.326696

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	1.792953
S1	C7	1.844325
S2	C11	1.839667
S2	P4	2.067360
S3	P4	1.927176
P4	O6	1.601390
P4	O5	1.602250
O5	C12	1.442114
O6	C13	1.448753
C7	C9	1.521139
C7	C8	1.525850
C7	C10	1.522018
C8	H17	1.091709
C8	H18	1.091338
C8	H16	1.090960
C9	H21	1.089986
C9	H19	1.092728
C9	H20	1.090859
C10	H22	1.092808
C10	H24	1.090157
C10	H23	1.091318
C11	H26	1.089731
C11	H25	1.088452
C12	H28	1.091378
C12	H27	1.088745
C12	C14	1.509746
C13	H30	1.090848
C13	C15	1.506168
C13	H29	1.092703
C14	H32	1.090057
C14	H31	1.090641
C14	H33	1.089347
C15	H36	1.090357
C15	H34	1.090318
C15	H35	1.090012

Solvation input


CPCM Dielectric	-0.02081066Eh
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	-2042.18772587	Eh
Nuclear Repulsion	1704.66466890	Eh
Electronic Energy	-3746.85239477	Eh
One Electron Energy	-6204.66767515	Eh
Two Electron Energy	2457.81528038	Eh
Potential Energy	-4079.14932018	Eh
Kinetic Energy	2036.96159432	Eh
Virial Ratio	2.00256565
Dispersion correction	-0.018053542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.09966	-14.82910	1.27056
y	-7.62306	7.37207	-0.25098
z	9.34919	-7.73044	1.61876
μ [Debye]			5.26936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18772587	Eh
Final Single Point Energy	-2042.20577941
CPCM Dielectric	-0.02081066	Eh
Nuclear Repulsion	1704.6646689	Eh
Dispersion correction	-0.018053542	Eh

Report data

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