Terbufos_CONF425_water

Title:	Terbufos_CONF425_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390961
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_CONF425_water
S	1.829481	-0.377370	1.212252
S	0.129725	0.215416	-1.308570
S	-3.126419	-0.155632	-1.514813
P	-1.698011	0.365771	-0.332125
O	-1.574846	-0.398449	1.062951
O	-1.753207	1.844497	0.284366
C	3.330186	-1.156454	0.476047
C	4.478985	-0.158403	0.458572
C	3.650715	-2.310117	1.422001
C	3.053122	-1.687661	-0.922148
C	1.306017	0.809370	-0.027293
C	-1.983508	-1.771392	1.228701
C	-1.745095	2.993727	-0.585159
C	-1.128563	-2.756151	0.468633
C	-2.146393	4.198601	0.224235
H	4.709873	0.201348	1.461407
H	5.376043	-0.635653	0.056445
H	4.265077	0.706861	-0.170827
H	2.851425	-3.052560	1.437509
H	3.817621	-1.965019	2.443929
H	4.563515	-2.808400	1.090192
H	3.932687	-2.225165	-1.284749
H	2.208205	-2.376291	-0.933079
H	2.853484	-0.888005	-1.636814
H	0.866856	1.663237	0.486396
H	2.162160	1.192715	-0.582548
H	-1.911623	-1.946416	2.300596
H	-3.032827	-1.865571	0.943448
H	-0.743607	3.119300	-1.002362
H	-2.438995	2.833494	-1.413746
H	-1.438539	-3.764716	0.744584
H	-1.248845	-2.659225	-0.610410
H	-0.073019	-2.642041	0.712825
H	-3.157093	4.096262	0.618725
H	-1.461051	4.372144	1.053837
H	-2.124413	5.079464	-0.416928

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	1.794112
S1	C7	1.844203
S2	C11	1.837965
S2	P4	2.077660
S3	P4	1.926386
P4	O6	1.603040
P4	O5	1.595443
O5	C12	1.442030
O6	C13	1.441135
C7	C10	1.521149
C7	C9	1.525944
C7	C8	1.521890
C8	H16	1.090141
C8	H18	1.091138
C8	H17	1.092789
C9	H21	1.091598
C9	H20	1.091461
C9	H19	1.091021
C10	H24	1.090895
C10	H23	1.090053
C10	H22	1.092714
C11	H26	1.090065
C11	H25	1.088957
C12	H27	1.088467
C12	H28	1.091471
C12	C14	1.509432
C13	C15	1.505948
C13	H29	1.092156
C13	H30	1.092579
C14	H31	1.090613
C14	H33	1.089415
C14	H32	1.090044
C15	H34	1.089775
C15	H35	1.089977
C15	H36	1.089721

Solvation input


CPCM Dielectric	-0.02228595Eh
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	-2042.18873671	Eh
Nuclear Repulsion	1712.63803691	Eh
Electronic Energy	-3754.82677361	Eh
One Electron Energy	-6220.43641261	Eh
Two Electron Energy	2465.60963900	Eh
Potential Energy	-4079.15648575	Eh
Kinetic Energy	2036.96774904	Eh
Virial Ratio	2.00256312
Dispersion correction	-0.018267265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.36452	-19.14931	2.21521
y	-3.54963	3.95906	0.40943
z	5.47008	-5.09455	0.37553
μ [Debye]			5.80500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18873671	Eh
Final Single Point Energy	-2042.20700397
CPCM Dielectric	-0.02228595	Eh
Nuclear Repulsion	1712.63803691	Eh
Dispersion correction	-0.018267265	Eh

Report data

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