Terbufos_CONF399_octanol

Title:	Terbufos_CONF399_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391342
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_CONF399_octanol
S	3.168342	0.002130	0.323106
S	0.413606	0.953311	1.203305
S	-1.203867	0.597949	-1.795515
P	-1.328092	0.550487	0.131540
O	-1.782348	-0.829200	0.792197
O	-2.399732	1.546991	0.784436
C	2.834872	-1.626869	-0.475967
C	4.025831	-2.482072	-0.053320
C	1.537469	-2.244414	0.023680
C	2.807183	-1.477673	-1.990145
C	1.736939	1.007841	-0.067921
C	-2.968833	-1.517398	0.333191
C	-2.452799	2.933548	0.396056
C	-2.585793	-2.761645	-0.424133
C	-3.648880	3.187541	-0.483893
H	3.936438	-3.474543	-0.499434
H	4.973425	-2.055747	-0.387712
H	4.072450	-2.608968	1.029298
H	1.444764	-3.261378	-0.366063
H	0.665848	-1.693655	-0.326042
H	1.498969	-2.296065	1.111153
H	2.693852	-2.459598	-2.456569
H	1.967805	-0.867701	-2.327950
H	3.726670	-1.030697	-2.368396
H	2.076978	2.040597	-0.115677
H	1.310663	0.763714	-1.041262
H	-3.539598	-1.758290	1.229411
H	-3.588108	-0.862383	-0.282925
H	-2.515704	3.503080	1.322823
H	-1.528912	3.230849	-0.106836
H	-2.053727	-2.520128	-1.343809
H	-1.960026	-3.419570	0.179190
H	-3.488699	-3.311510	-0.692752
H	-3.704377	4.250772	-0.719485
H	-3.576322	2.638995	-1.422669
H	-4.577261	2.907166	0.014481

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	1.844819
S1	C11	1.792560
S2	C11	1.835810
S2	P4	2.084337
S3	P4	1.931638
P4	O5	1.595729
P4	O6	1.602406
O5	C12	1.446392
O6	C13	1.440901
C7	C10	1.521763
C7	C8	1.525905
C7	C9	1.521270
C8	H18	1.091026
C8	H16	1.091791
C8	H17	1.091561
C9	H20	1.088744
C9	H21	1.089379
C9	H19	1.093028
C10	H24	1.090100
C10	H23	1.091207
C10	H22	1.092965
C11	H25	1.088344
C11	H26	1.090276
C12	H27	1.089501
C12	C14	1.506124
C12	H28	1.091854
C13	H29	1.089597
C13	H30	1.093094
C13	C15	1.506464
C14	H31	1.089600
C14	H33	1.090755
C14	H32	1.090160
C15	H36	1.090357
C15	H35	1.089710
C15	H34	1.090433

Solvation input


CPCM Dielectric	-0.01507793Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19763741	Eh
Nuclear Repulsion	1707.10814901	Eh
Electronic Energy	-3749.30578641	Eh
One Electron Energy	-6209.51726867	Eh
Two Electron Energy	2460.21148226	Eh
Potential Energy	-4079.17094973	Eh
Kinetic Energy	2036.97331233	Eh
Virial Ratio	2.00256475
Dispersion correction	-0.018562118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23028	-1.06358	-0.83331
y	-12.44994	12.27281	-0.17714
z	-7.64110	7.44632	-0.19478
μ [Debye]			2.22130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19763741	Eh
Final Single Point Energy	-2042.21619952
CPCM Dielectric	-0.01507793	Eh
Nuclear Repulsion	1707.10814901	Eh
Dispersion correction	-0.018562118	Eh

Report data

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