Terbufos_CONF341_octanol

Title:	Terbufos_CONF341_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391378
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_CONF341_octanol
S	2.867205	0.275008	0.852468
S	-0.114504	0.356808	1.214569
S	-1.109957	0.292926	-2.047792
P	-1.659263	0.351582	-0.197540
O	-2.559273	-0.848394	0.355118
O	-2.680566	1.516943	0.192108
C	3.103714	-1.165694	-0.277315
C	3.366283	-0.682415	-1.697109
C	4.342271	-1.864134	0.276303
C	1.909644	-2.108085	-0.240427
C	1.328541	1.011481	0.294659
C	-2.124272	-2.217141	0.251041
C	-2.628879	2.827544	-0.397554
C	-3.266171	-3.104622	0.673695
C	-1.426107	3.630204	0.036449
H	3.545942	-1.538488	-2.352843
H	2.516390	-0.137641	-2.111926
H	4.240710	-0.032823	-1.745360
H	4.585242	-2.725131	-0.349915
H	4.183605	-2.228682	1.292491
H	5.214361	-1.207378	0.281445
H	1.683030	-2.434630	0.774507
H	1.013220	-1.652353	-0.662772
H	2.131148	-2.996148	-0.838316
H	1.395358	2.082597	0.479331
H	1.171785	0.862939	-0.774742
H	-1.828540	-2.429908	-0.779073
H	-1.253544	-2.371131	0.892579
H	-2.666021	2.738372	-1.485363
H	-3.549584	3.309382	-0.071676
H	-3.572101	-2.905169	1.701129
H	-4.131239	-2.984601	0.021162
H	-2.946284	-4.145349	0.617055
H	-0.494584	3.236487	-0.372310
H	-1.533863	4.649910	-0.336087
H	-1.341198	3.679052	1.122114

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	1.846068
S1	C11	1.794723
S2	C11	1.832269
S2	P4	2.092931
S3	P4	1.930961
P4	O6	1.597796
P4	O5	1.598559
O5	C12	1.439974
O6	C13	1.438071
C7	C8	1.522602
C7	C10	1.521599
C7	C9	1.525888
C8	H18	1.090376
C8	H17	1.091407
C8	H16	1.093218
C9	H21	1.091740
C9	H20	1.091196
C9	H19	1.092016
C10	H22	1.089989
C10	H23	1.090708
C10	H24	1.093248
C11	H25	1.088971
C11	H26	1.090988
C12	H27	1.092640
C12	H28	1.092452
C12	C14	1.506716
C13	H30	1.089065
C13	H29	1.092090
C13	C15	1.509729
C14	H33	1.090252
C14	H31	1.090411
C14	H32	1.090205
C15	H36	1.090075
C15	H35	1.090960
C15	H34	1.090794

Solvation input


CPCM Dielectric	-0.01616864Eh
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	-2042.19902949	Eh
Nuclear Repulsion	1705.69478254	Eh
Electronic Energy	-3747.89381203	Eh
One Electron Energy	-6206.32639870	Eh
Two Electron Energy	2458.43258666	Eh
Potential Energy	-4079.15197438	Eh
Kinetic Energy	2036.95294489	Eh
Virial Ratio	2.00257546
Dispersion correction	-0.018378045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.42766	-10.12473	0.30294
y	-8.84892	8.64758	-0.20134
z	-3.28412	3.18199	-0.10213
μ [Debye]			0.96030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19902949	Eh
Final Single Point Energy	-2042.21740753
CPCM Dielectric	-0.01616864	Eh
Nuclear Repulsion	1705.69478254	Eh
Dispersion correction	-0.018378045	Eh

Report data

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