Terbufos_CONF13_water

Title:	Terbufos_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391168
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_CONF13_water
S	2.018350	0.075874	-0.967367
S	-0.114172	-1.535794	0.613178
S	-1.702541	0.334394	-1.764478
P	-1.380090	0.035287	0.113909
O	-2.673537	-0.299814	1.003391
O	-0.744878	1.246008	0.941784
C	3.450676	-0.086746	0.181432
C	4.400119	-1.171686	-0.307106
C	4.127897	1.278884	0.108817
C	2.996786	-0.366382	1.606266
C	1.093558	-1.446671	-0.762036
C	-3.843805	-0.952522	0.473577
C	-1.265755	2.588284	0.799690
C	-3.625609	-2.417800	0.188300
C	-0.311822	3.439514	0.002099
H	3.929875	-2.156258	-0.312868
H	4.761549	-0.963152	-1.314165
H	5.266277	-1.232810	0.356214
H	3.473506	2.073013	0.472057
H	4.436875	1.527889	-0.907946
H	5.023713	1.273869	0.732718
H	3.860106	-0.324185	2.274951
H	2.265747	0.366401	1.947887
H	2.556464	-1.357953	1.710156
H	0.551710	-1.618282	-1.691001
H	1.752502	-2.302103	-0.608840
H	-4.604264	-0.817525	1.240840
H	-4.174306	-0.425341	-0.422964
H	-2.254907	2.575043	0.336898
H	-1.383328	2.969514	1.813413
H	-2.923144	-2.576261	-0.629786
H	-3.264437	-2.951157	1.067395
H	-4.577910	-2.861602	-0.103461
H	0.680853	3.455529	0.453036
H	-0.223461	3.081649	-1.023107
H	-0.683737	4.463946	-0.026945

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	1.843297
S1	C11	1.793194
S2	P4	2.078488
S2	C11	1.832421
S3	P4	1.929191
P4	O6	1.598348
P4	O5	1.605141
O5	C12	1.440923
O6	C13	1.446792
C7	C9	1.526056
C7	C8	1.522237
C7	C10	1.521304
C8	H18	1.092684
C8	H16	1.091121
C8	H17	1.090085
C9	H20	1.091457
C9	H19	1.091243
C9	H21	1.091679
C10	H22	1.092814
C10	H24	1.089904
C10	H23	1.089997
C11	H25	1.089048
C11	H26	1.090615
C12	H27	1.088676
C12	C14	1.508652
C12	H28	1.091300
C13	H29	1.092142
C13	H30	1.089401
C13	C15	1.506895
C14	H31	1.089877
C14	H33	1.090395
C14	H32	1.089827
C15	H35	1.089460
C15	H36	1.090241
C15	H34	1.090415

Solvation input


CPCM Dielectric	-0.02009175Eh
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	-2042.18608600	Eh
Nuclear Repulsion	1731.69813879	Eh
Electronic Energy	-3773.88422479	Eh
One Electron Energy	-6259.46714185	Eh
Two Electron Energy	2485.58291706	Eh
Potential Energy	-4079.16298490	Eh
Kinetic Energy	2036.97689889	Eh
Virial Ratio	2.00255731
Dispersion correction	-0.018079919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23474	-13.93322	0.30151
y	2.55042	-2.87701	-0.32660
z	5.04393	-4.03014	1.01379
μ [Debye]			2.81365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.186086	Eh
Final Single Point Energy	-2042.20416592
CPCM Dielectric	-0.02009175	Eh
Nuclear Repulsion	1731.69813879	Eh
Dispersion correction	-0.018079919	Eh

Report data

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