Terbufos_CONF507_water

Title:	Terbufos_CONF507_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390923
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_CONF507_water
S	2.721315	-1.494957	0.813849
S	-0.047667	-0.433384	1.314229
S	-0.988307	0.138316	-1.920909
P	-1.492469	0.166371	-0.055173
O	-2.757623	-0.718429	0.347629
O	-1.924384	1.596013	0.531403
C	3.424453	-0.213131	-0.313129
C	3.383677	-0.697487	-1.755503
C	2.703190	1.119513	-0.173771
C	4.871556	-0.081056	0.152655
C	0.994315	-1.592050	0.344021
C	-3.983276	-0.680664	-0.423373
C	-1.081546	2.753981	0.363730
C	-4.336495	-2.077008	-0.861424
C	-1.857394	3.970371	0.795825
H	2.362959	-0.823499	-2.119580
H	3.864494	0.039603	-2.403607
H	3.908606	-1.645354	-1.875097
H	3.221760	1.871704	-0.773419
H	2.685287	1.465294	0.859558
H	1.676205	1.069336	-0.536461
H	5.412792	-1.025394	0.071898
H	5.386515	0.648183	-0.475463
H	4.937250	0.265035	1.185255
H	0.851422	-1.395152	-0.718905
H	0.652824	-2.605053	0.546690
H	-4.749908	-0.258443	0.225957
H	-3.874687	-0.021336	-1.286550
H	-0.179974	2.629022	0.968359
H	-0.779340	2.836516	-0.682561
H	-5.288229	-2.057067	-1.392915
H	-3.582464	-2.483853	-1.535390
H	-4.444208	-2.749175	-0.009836
H	-2.162382	3.904653	1.840240
H	-1.223306	4.850287	0.688669
H	-2.743544	4.119861	0.179348

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	1.845958
S1	C11	1.792399
S2	C11	1.835630
S2	P4	2.079043
S3	P4	1.932857
P4	O6	1.604524
P4	O5	1.595536
O5	C12	1.448480
O6	C13	1.442006
C7	C9	1.521703
C7	C10	1.525944
C7	C8	1.522073
C8	H18	1.090094
C8	H16	1.091007
C8	H17	1.092943
C9	H20	1.089795
C9	H19	1.092833
C9	H21	1.090303
C10	H24	1.091035
C10	H23	1.091561
C10	H22	1.091436
C11	H26	1.088056
C11	H25	1.090412
C12	C14	1.505466
C12	H27	1.089782
C12	H28	1.091595
C13	H30	1.092184
C13	C15	1.506071
C13	H29	1.092714
C14	H33	1.090235
C14	H32	1.090099
C14	H31	1.090265
C15	H35	1.089863
C15	H34	1.090018
C15	H36	1.089795

Solvation input


CPCM Dielectric	-0.01738276Eh
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	-2042.18758991	Eh
Nuclear Repulsion	1688.14776715	Eh
Electronic Energy	-3730.33535706	Eh
One Electron Energy	-6171.52983328	Eh
Two Electron Energy	2441.19447622	Eh
Potential Energy	-4079.15352400	Eh
Kinetic Energy	2036.96593409	Eh
Virial Ratio	2.00256345
Dispersion correction	-0.017418871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.53863	-7.76446	-0.22583
y	7.98061	-7.10599	0.87462
z	-6.03900	5.75531	-0.28370
μ [Debye]			2.40658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18758991	Eh
Final Single Point Energy	-2042.20500878
CPCM Dielectric	-0.01738276	Eh
Nuclear Repulsion	1688.14776715	Eh
Dispersion correction	-0.017418871	Eh

Report data

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