Terbufos_CONF386_octanol

Title:	Terbufos_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391349
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_CONF386_octanol
S	1.877643	-0.750772	1.185685
S	0.527539	0.520670	-1.293951
S	-2.690550	0.374980	-2.023781
P	-1.418459	0.650060	-0.603791
O	-1.553441	-0.314641	0.669814
O	-1.418733	2.087279	0.102852
C	3.440836	-1.390300	0.444900
C	3.653841	-2.733530	1.137567
C	3.301540	-1.593166	-1.056571
C	4.598006	-0.451457	0.758142
C	1.516672	0.730733	0.242786
C	-2.104354	-1.643445	0.591176
C	-2.587365	2.532136	0.826559
C	-1.239304	-2.613448	-0.176342
C	-2.675363	4.031798	0.718835
H	2.846985	-3.435035	0.919251
H	4.586103	-3.180740	0.786325
H	3.729041	-2.627839	2.221556
H	4.206847	-2.067305	-1.444561
H	3.184862	-0.650689	-1.593898
H	2.455333	-2.233978	-1.304385
H	5.528100	-0.860938	0.355331
H	4.463201	0.534463	0.309675
H	4.727110	-0.318988	1.832774
H	1.007562	1.434739	0.899116
H	2.435415	1.223805	-0.075174
H	-2.206777	-1.957490	1.629243
H	-3.105341	-1.588302	0.158528
H	-3.487286	2.068402	0.413302
H	-2.491415	2.214430	1.866498
H	-1.676246	-3.609827	-0.092206
H	-1.187851	-2.367132	-1.237242
H	-0.226147	-2.650132	0.222308
H	-3.542015	4.380021	1.282718
H	-1.791260	4.518985	1.131922
H	-2.798939	4.350798	-0.316888

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	C11	1.792823
S1	C7	1.844270
S2	C11	1.839585
S2	P4	2.068809
S3	P4	1.926203
P4	O6	1.601544
P4	O5	1.603414
O5	C12	1.440628
O6	C13	1.444767
C7	C9	1.521504
C7	C8	1.526246
C7	C10	1.522691
C8	H17	1.092007
C8	H18	1.091722
C8	H16	1.091232
C9	H21	1.090008
C9	H19	1.093126
C9	H20	1.091145
C10	H22	1.093163
C10	H24	1.090436
C10	H23	1.091482
C11	H26	1.090095
C11	H25	1.088846
C12	H28	1.091879
C12	H27	1.089357
C12	C14	1.509404
C13	H30	1.091612
C13	C15	1.506099
C13	H29	1.093475
C14	H32	1.090334
C14	H31	1.091223
C14	H33	1.089383
C15	H36	1.090759
C15	H34	1.091013
C15	H35	1.090702

Solvation input


CPCM Dielectric	-0.01799343Eh
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	-2042.20005731	Eh
Nuclear Repulsion	1701.47084349	Eh
Electronic Energy	-3743.67090080	Eh
One Electron Energy	-6198.20304074	Eh
Two Electron Energy	2454.53213993	Eh
Potential Energy	-4079.14473324	Eh
Kinetic Energy	2036.94467593	Eh
Virial Ratio	2.00258003
Dispersion correction	-0.017933426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.13780	-14.91672	1.22109
y	-7.52278	7.29887	-0.22390
z	9.69563	-8.10054	1.59509
μ [Debye]			5.13764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20005731	Eh
Final Single Point Energy	-2042.21799074
CPCM Dielectric	-0.01799343	Eh
Nuclear Repulsion	1701.47084349	Eh
Dispersion correction	-0.017933426	Eh

Report data

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