Terbufos_CONF313_octanol

Title:	Terbufos_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391397
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_CONF313_octanol
S	2.878668	-0.256646	1.069480
S	-0.048427	0.605146	1.175841
S	-0.488926	1.356647	-2.133181
P	-1.287649	0.679291	-0.518191
O	-1.885939	-0.786395	-0.713369
O	-2.576169	1.455059	0.034311
C	2.911156	-1.557852	-0.236207
C	1.574506	-2.277443	-0.341746
C	3.311108	-0.961741	-1.578051
C	3.989149	-2.522763	0.250653
C	1.641989	0.920643	0.525603
C	-2.588779	-1.487545	0.335072
C	-2.525989	2.857057	0.356964
C	-2.410318	-2.967948	0.124602
C	-3.936491	3.352101	0.541980
H	1.660907	-3.106015	-1.049488
H	1.258329	-2.686606	0.618004
H	0.785797	-1.624137	-0.711694
H	4.264998	-0.436889	-1.517068
H	2.562936	-0.265906	-1.961432
H	3.410605	-1.757746	-2.320321
H	4.096123	-3.338540	-0.467155
H	4.961786	-2.036250	0.343895
H	3.735139	-2.964094	1.215948
H	1.939930	1.894308	0.911296
H	1.596248	1.005793	-0.560289
H	-2.205420	-1.199565	1.317650
H	-3.641852	-1.206246	0.290450
H	-1.939868	2.992793	1.268730
H	-2.027322	3.400801	-0.449267
H	-2.968449	-3.505118	0.892134
H	-2.789577	-3.285765	-0.846873
H	-1.363189	-3.261282	0.205236
H	-4.521264	3.248606	-0.372146
H	-4.447417	2.822794	1.346862
H	-3.909691	4.410079	0.804434

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	1.843641
S1	C11	1.791978
S2	C11	1.838438
S2	P4	2.100217
S3	P4	1.924828
P4	O5	1.595080
P4	O6	1.602298
O5	C12	1.443892
O6	C13	1.439521
C7	C9	1.521793
C7	C10	1.526484
C7	C8	1.521704
C8	H18	1.088913
C8	H16	1.093113
C8	H17	1.090185
C9	H19	1.090456
C9	H20	1.091297
C9	H21	1.092927
C10	H24	1.091370
C10	H23	1.091518
C10	H22	1.091872
C11	H25	1.088830
C11	H26	1.090185
C12	H27	1.093323
C12	H28	1.090909
C12	C14	1.505901
C13	C15	1.506259
C13	H30	1.092856
C13	H29	1.092373
C14	H33	1.090425
C14	H32	1.090233
C14	H31	1.090489
C15	H36	1.090375
C15	H35	1.090434
C15	H34	1.090090

Solvation input


CPCM Dielectric	-0.01647213Eh
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	-2042.19930297	Eh
Nuclear Repulsion	1697.67952169	Eh
Electronic Energy	-3739.87882465	Eh
One Electron Energy	-6190.39962464	Eh
Two Electron Energy	2450.52079998	Eh
Potential Energy	-4079.13895643	Eh
Kinetic Energy	2036.93965347	Eh
Virial Ratio	2.00258213
Dispersion correction	-0.017991132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.23575	-2.85755	-0.62180
y	-12.14728	11.80106	-0.34622
z	1.07378	-0.04410	1.02968
μ [Debye]			3.18155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19930297	Eh
Final Single Point Energy	-2042.2172941
CPCM Dielectric	-0.01647213	Eh
Nuclear Repulsion	1697.67952169	Eh
Dispersion correction	-0.017991132	Eh

Report data

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