Terbufos_CONF172_water

Title:	Terbufos_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391138
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_CONF172_water
S	1.825035	-1.297764	-0.773054
S	0.419996	1.248070	0.240516
S	-1.688008	0.343435	-2.275287
P	-1.395427	0.412853	-0.373834
O	-1.528535	-1.050963	0.242125
O	-2.425003	1.235136	0.537604
C	3.221379	-1.401133	0.426697
C	4.507403	-0.919009	-0.229335
C	2.934377	-0.612214	1.694824
C	3.318470	-2.888030	0.750725
C	1.552315	0.463837	-0.961930
C	-1.314192	-1.359200	1.635368
C	-2.469841	2.670070	0.681143
C	-2.621084	-1.710194	2.299862
C	-2.707656	3.413852	-0.609026
H	4.448396	0.129819	-0.524785
H	5.338883	-1.009458	0.473984
H	4.749254	-1.507107	-1.114855
H	1.990170	-0.909392	2.150945
H	2.903802	0.462691	1.515734
H	3.733043	-0.793673	2.418028
H	4.161836	-3.057274	1.422711
H	2.417537	-3.250435	1.247523
H	3.483822	-3.491627	-0.143273
H	2.485004	1.023451	-0.888764
H	1.151064	0.635681	-1.960159
H	-0.626031	-2.203800	1.650197
H	-0.822891	-0.529235	2.146866
H	-3.287889	2.843751	1.377933
H	-1.551785	3.011680	1.163472
H	-3.302855	-0.860694	2.327167
H	-3.116668	-2.538828	1.793809
H	-2.427620	-2.017747	3.327896
H	-2.832670	4.471083	-0.372352
H	-1.872298	3.325696	-1.302289
H	-3.613086	3.073421	-1.110172

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	1.843872
S1	C11	1.792565
S2	C11	1.828399
S2	P4	2.090640
S3	P4	1.925083
P4	O6	1.602153
P4	O5	1.593700
O5	C12	1.442941
O6	C13	1.442792
C7	C8	1.522064
C7	C10	1.524888
C7	C9	1.520825
C8	H16	1.091244
C8	H17	1.092793
C8	H18	1.090182
C9	H20	1.090151
C9	H21	1.092620
C9	H19	1.089903
C10	H22	1.091547
C10	H23	1.090791
C10	H24	1.091285
C11	H25	1.090151
C11	H26	1.089492
C12	H27	1.089557
C12	H28	1.091718
C12	C14	1.507553
C13	H30	1.091863
C13	H29	1.088524
C13	C15	1.508079
C14	H32	1.090104
C14	H33	1.090354
C14	H31	1.089591
C15	H35	1.089132
C15	H34	1.090587
C15	H36	1.089424

Solvation input


CPCM Dielectric	-0.02532214Eh
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	-2042.18497267	Eh
Nuclear Repulsion	1723.04841907	Eh
Electronic Energy	-3765.23339174	Eh
One Electron Energy	-6241.52033959	Eh
Two Electron Energy	2476.28694785	Eh
Potential Energy	-4079.16210623	Eh
Kinetic Energy	2036.97713357	Eh
Virial Ratio	2.00255665
Dispersion correction	-0.018066958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.62062	-12.07104	1.54957
y	-2.96650	3.94327	0.97677
z	15.39204	-12.75885	2.63320
μ [Debye]			8.15318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18497267	Eh
Final Single Point Energy	-2042.20303962
CPCM Dielectric	-0.02532214	Eh
Nuclear Repulsion	1723.04841907	Eh
Dispersion correction	-0.018066958	Eh

Report data

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