Terbufos_CONF518_octanol

Title:	Terbufos_CONF518_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391285
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_CONF518_octanol
S	1.731101	-1.389965	0.522120
S	0.208974	0.784446	1.835453
S	-0.548769	1.342401	-1.459874
P	-1.157643	0.696205	0.252069
O	-1.768782	-0.782863	0.246232
O	-2.285725	1.529123	1.018096
C	3.217640	-1.551801	-0.556641
C	3.246183	-3.031317	-0.930839
C	3.076661	-0.699699	-1.811001
C	4.475709	-1.175842	0.215080
C	1.740328	0.359966	0.966905
C	-1.710335	-1.688959	-0.869572
C	-3.577567	1.765502	0.413410
C	-2.943811	-1.575049	-1.730923
C	-3.649735	3.147490	-0.187660
H	4.100771	-3.228076	-1.581136
H	3.344890	-3.671715	-0.052279
H	2.345102	-3.329407	-1.470426
H	3.934314	-0.867796	-2.467727
H	3.050566	0.367992	-1.586293
H	2.172386	-0.948533	-2.368147
H	4.474417	-0.126652	0.517610
H	4.592564	-1.786489	1.111576
H	5.357765	-1.327773	-0.412381
H	2.538966	0.599074	1.670162
H	1.843143	1.004433	0.093818
H	-0.805893	-1.510640	-1.451999
H	-1.629100	-2.682812	-0.429799
H	-3.802800	1.001940	-0.335681
H	-4.301648	1.650252	1.219908
H	-3.011754	-0.596852	-2.208021
H	-2.899317	-2.327270	-2.520103
H	-3.854409	-1.750437	-1.156970
H	-2.969630	3.253943	-1.032613
H	-4.663864	3.327973	-0.546173
H	-3.414501	3.916720	0.549160

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	1.843831
S1	C11	1.805596
S2	C11	1.810968
S2	P4	2.093450
S3	P4	1.928483
P4	O5	1.600365
P4	O6	1.597848
O5	C12	1.438556
O6	C13	1.445813
C7	C10	1.523035
C7	C8	1.526370
C7	C9	1.522948
C8	H16	1.091751
C8	H18	1.091769
C8	H17	1.091659
C9	H19	1.093213
C9	H20	1.091393
C9	H21	1.090891
C10	H22	1.091937
C10	H24	1.093075
C10	H23	1.090986
C11	H26	1.090041
C11	H25	1.090672
C12	H28	1.089836
C12	H27	1.090428
C12	C14	1.508762
C13	H29	1.093112
C13	H30	1.089961
C13	C15	1.508769
C14	H33	1.090583
C14	H32	1.091156
C14	H31	1.090462
C15	H34	1.089872
C15	H35	1.090671
C15	H36	1.090850

Solvation input


CPCM Dielectric	-0.01679938Eh
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	-2042.19814768	Eh
Nuclear Repulsion	1714.92954824	Eh
Electronic Energy	-3757.12769592	Eh
One Electron Energy	-6225.43877190	Eh
Two Electron Energy	2468.31107599	Eh
Potential Energy	-4079.14198266	Eh
Kinetic Energy	2036.94383498	Eh
Virial Ratio	2.00257951
Dispersion correction	-0.018025770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14331	-7.06176	0.08156
y	-8.75359	8.10169	-0.65190
z	-13.03545	12.40291	-0.63254
μ [Debye]			2.31811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19814768	Eh
Final Single Point Energy	-2042.21617345
CPCM Dielectric	-0.01679938	Eh
Nuclear Repulsion	1714.92954824	Eh
Dispersion correction	-0.018025770	Eh

Report data

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