Terbufos_CONF162_octanol

Title:	Terbufos_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391510
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_CONF162_octanol
S	1.886477	-1.131936	-0.852092
S	0.509074	1.603380	-0.275180
S	-1.573194	-0.441932	-2.055763
P	-1.199716	0.408919	-0.370492
O	-1.018675	-0.552557	0.899220
O	-2.344249	1.448312	0.039296
C	3.177168	-1.123193	0.462129
C	3.250225	-2.585764	0.894525
C	4.516817	-0.677684	-0.106830
C	2.773513	-0.251100	1.642298
C	1.653566	0.591018	-1.291152
C	-1.568431	-1.881218	0.960902
C	-2.409032	2.094364	1.330663
C	-3.055296	-1.877159	1.221071
C	-2.431499	3.590975	1.146418
H	2.301737	-2.933000	1.308047
H	3.522004	-3.244068	0.067021
H	4.011370	-2.700701	1.668977
H	5.283335	-0.717603	0.671341
H	4.488535	0.349966	-0.473232
H	4.838654	-1.319611	-0.927265
H	1.792935	-0.525715	2.030925
H	3.502924	-0.368818	2.447810
H	2.747425	0.806963	1.382403
H	2.595029	1.141190	-1.279526
H	1.284098	0.605803	-2.315554
H	-1.331925	-2.416100	0.039442
H	-1.031715	-2.366023	1.775490
H	-3.322598	1.744607	1.812803
H	-1.572766	1.798376	1.967767
H	-3.396904	-2.904967	1.352906
H	-3.303359	-1.326474	2.129024
H	-3.614714	-1.449733	0.388099
H	-3.262039	3.905323	0.514079
H	-2.552992	4.068976	2.119129
H	-1.502550	3.956902	0.707767

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	1.842047
S1	C11	1.793207
S2	C11	1.834922
S2	P4	2.087052
S3	P4	1.924467
P4	O6	1.599444
P4	O5	1.602929
O5	C12	1.439228
O6	C13	1.445410
C7	C9	1.522121
C7	C8	1.526898
C7	C10	1.521934
C8	H18	1.091938
C8	H16	1.091422
C8	H17	1.091783
C9	H20	1.091382
C9	H19	1.093020
C9	H21	1.090304
C10	H24	1.089827
C10	H23	1.093045
C10	H22	1.089944
C11	H25	1.090494
C11	H26	1.089094
C12	C14	1.509461
C12	H28	1.089336
C12	H27	1.091386
C13	H30	1.092177
C13	H29	1.090592
C13	C15	1.508077
C14	H32	1.090490
C14	H31	1.091085
C14	H33	1.090635
C15	H34	1.090167
C15	H36	1.090534
C15	H35	1.090602

Solvation input


CPCM Dielectric	-0.01934672Eh
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	-2042.19648086	Eh
Nuclear Repulsion	1735.47070309	Eh
Electronic Energy	-3777.66718394	Eh
One Electron Energy	-6266.51227447	Eh
Two Electron Energy	2488.84509052	Eh
Potential Energy	-4079.15162294	Eh
Kinetic Energy	2036.95514208	Eh
Virial Ratio	2.00257312
Dispersion correction	-0.018320033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.60040	-9.61233	0.98806
y	-3.91308	4.14611	0.23303
z	17.12616	-14.81849	2.30766
μ [Debye]			6.40809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19648086	Eh
Final Single Point Energy	-2042.21480089
CPCM Dielectric	-0.01934672	Eh
Nuclear Repulsion	1735.47070309	Eh
Dispersion correction	-0.018320033	Eh

Report data

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