Terbufos_CONF189_octanol

Title:	Terbufos_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391493
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_CONF189_octanol
S	2.883119	-0.294723	1.163492
S	-0.117931	-0.405427	1.288952
S	-1.006183	0.768511	-1.796587
P	-1.535757	0.454298	0.036074
O	-2.792634	-0.515032	0.249866
O	-1.971834	1.748032	0.866070
C	3.239050	-1.107270	-0.455767
C	2.106910	-2.033716	-0.875256
C	3.500651	-0.057884	-1.527386
C	4.509472	-1.908887	-0.187640
C	1.358867	0.607832	0.880929
C	-3.113489	-1.604163	-0.637941
C	-2.840294	2.745203	0.279201
C	-2.213591	-2.801044	-0.450041
C	-2.060072	3.996319	-0.029309
H	1.189581	-1.486053	-1.093978
H	2.392779	-2.564385	-1.787357
H	1.885447	-2.777350	-0.109583
H	4.305717	0.619251	-1.240767
H	2.614465	0.539695	-1.746693
H	3.789354	-0.548482	-2.460478
H	4.358941	-2.668478	0.581278
H	4.814265	-2.421295	-1.102451
H	5.338195	-1.269329	0.121990
H	1.367478	1.483191	1.528390
H	1.286615	0.953859	-0.150832
H	-4.145993	-1.857003	-0.400434
H	-3.084170	-1.250773	-1.670536
H	-3.325015	2.357718	-0.619621
H	-3.619581	2.934006	1.017292
H	-2.208160	-3.144658	0.584694
H	-2.585537	-3.618351	-1.069648
H	-1.186413	-2.599863	-0.756026
H	-1.583929	4.400757	0.864400
H	-1.292772	3.810856	-0.780890
H	-2.737307	4.756862	-0.420122

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	1.846326
S1	C11	1.793820
S2	C11	1.836875
S2	P4	2.078235
S3	P4	1.933345
P4	O5	1.601577
P4	O6	1.597750
O5	C12	1.441303
O6	C13	1.446716
C7	C9	1.522502
C7	C10	1.525927
C7	C8	1.521846
C8	H17	1.093279
C8	H16	1.090535
C8	H18	1.090088
C9	H21	1.093022
C9	H20	1.091110
C9	H19	1.090318
C10	H22	1.091271
C10	H24	1.091644
C10	H23	1.091943
C11	H26	1.090636
C11	H25	1.088822
C12	C14	1.509188
C12	H28	1.091786
C12	H27	1.089221
C13	H30	1.089823
C13	C15	1.506392
C13	H29	1.092236
C14	H31	1.090310
C14	H32	1.090985
C14	H33	1.090502
C15	H35	1.089963
C15	H36	1.090783
C15	H34	1.090412

Solvation input


CPCM Dielectric	-0.01507495Eh
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	-2042.19911146	Eh
Nuclear Repulsion	1701.73651598	Eh
Electronic Energy	-3743.93562743	Eh
One Electron Energy	-6198.74453146	Eh
Two Electron Energy	2454.80890403	Eh
Potential Energy	-4079.15096969	Eh
Kinetic Energy	2036.95185823	Eh
Virial Ratio	2.00257603
Dispersion correction	-0.018101436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.73799	-9.33750	-0.59951
y	-4.83581	4.73425	-0.10156
z	-9.63719	9.07018	-0.56701
μ [Debye]			2.11326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19911146	Eh
Final Single Point Energy	-2042.21721289
CPCM Dielectric	-0.01507495	Eh
Nuclear Repulsion	1701.73651598	Eh
Dispersion correction	-0.018101436	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License