Terbufos_CONF511_octanol

Title:	Terbufos_CONF511_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391290
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_CONF511_octanol
S	1.573409	-1.540826	0.443762
S	-0.310146	0.402517	1.651352
S	-0.186039	1.504573	-1.563825
P	-1.305339	0.815961	-0.156979
O	-2.222078	-0.438410	-0.507758
O	-2.495819	1.739732	0.374842
C	3.210180	-1.486058	-0.404343
C	3.420156	-2.913022	-0.901343
C	3.175505	-0.527508	-1.585492
C	4.303777	-1.099681	0.581094
C	1.395837	0.131512	1.108949
C	-1.727957	-1.598083	-1.207595
C	-2.261391	3.098186	0.790278
C	-1.949362	-2.827398	-0.365264
C	-3.585448	3.815448	0.830250
H	3.444400	-3.632362	-0.081158
H	2.637885	-3.217205	-1.599244
H	4.374442	-2.979315	-1.428439
H	3.009650	0.505670	-1.279697
H	2.394874	-0.796286	-2.296754
H	4.134241	-0.558182	-2.110108
H	4.173205	-0.086152	0.964279
H	4.337382	-1.781988	1.431272
H	5.278147	-1.132206	0.086618
H	2.003131	0.276165	2.002763
H	1.661946	0.894448	0.377548
H	-2.281432	-1.656339	-2.145226
H	-0.670238	-1.481201	-1.450484
H	-1.788908	3.093527	1.775043
H	-1.578916	3.586163	0.090320
H	-3.004141	-2.970370	-0.128195
H	-1.610155	-3.705196	-0.916643
H	-1.386176	-2.780536	0.566896
H	-4.279599	3.344624	1.526965
H	-3.423199	4.840538	1.164566
H	-4.050222	3.854813	-0.155045

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	1.844262
S1	C11	1.808513
S2	P4	2.105091
S2	C11	1.810531
S3	P4	1.925158
P4	O6	1.597945
P4	O5	1.592766
O5	C12	1.441794
O6	C13	1.439771
C7	C10	1.521949
C7	C8	1.525557
C7	C9	1.521556
C8	H16	1.091211
C8	H18	1.092194
C8	H17	1.091577
C9	H21	1.093315
C9	H19	1.090172
C9	H20	1.089734
C10	H22	1.091385
C10	H23	1.090630
C10	H24	1.093143
C11	H26	1.089877
C11	H25	1.090245
C12	H27	1.090358
C12	H28	1.091525
C12	C14	1.506571
C13	C15	1.506383
C13	H30	1.092628
C13	H29	1.092256
C14	H33	1.090090
C14	H31	1.090505
C14	H32	1.090692
C15	H35	1.090368
C15	H34	1.090382
C15	H36	1.090124

Solvation input


CPCM Dielectric	-0.01575707Eh
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	-2042.19905803	Eh
Nuclear Repulsion	1708.35937634	Eh
Electronic Energy	-3750.55843437	Eh
One Electron Energy	-6212.12103643	Eh
Two Electron Energy	2461.56260206	Eh
Potential Energy	-4079.16285484	Eh
Kinetic Energy	2036.96379681	Eh
Virial Ratio	2.00257013
Dispersion correction	-0.017668630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.35807	-12.28395	1.07412
y	-7.38905	7.34915	-0.03990
z	-2.77503	3.18317	0.40814
μ [Debye]			2.92240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19905803	Eh
Final Single Point Energy	-2042.21672666
CPCM Dielectric	-0.01575707	Eh
Nuclear Repulsion	1708.35937634	Eh
Dispersion correction	-0.017668630	Eh

Report data

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