Terbufos_CONF635_octanol

Title:	Terbufos_CONF635_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391216
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_CONF635_octanol
S	2.649897	-1.747831	0.193139
S	0.075249	-0.935530	-1.171379
S	-2.448559	1.057523	-1.936689
P	-1.375390	0.375982	-0.491169
O	-2.158690	-0.378692	0.692405
O	-0.535750	1.433082	0.367126
C	3.435266	-0.094470	0.436040
C	3.035031	0.509809	1.774147
C	4.928420	-0.413286	0.432293
C	3.103519	0.855191	-0.706359
C	0.890261	-1.475646	0.393127
C	-3.080026	-1.446124	0.404846
C	-0.991313	2.783495	0.598230
C	-4.057685	-1.551712	1.545937
C	-2.136699	2.853352	1.576498
H	3.234636	-0.170498	2.602662
H	3.606811	1.424919	1.946889
H	1.981095	0.788995	1.806203
H	5.206158	-1.079679	1.250675
H	5.496509	0.511667	0.550990
H	5.245213	-0.874066	-0.505266
H	3.665214	1.784826	-0.582765
H	3.368682	0.429024	-1.674114
H	2.046215	1.113674	-0.732091
H	0.457266	-2.433264	0.678383
H	0.684770	-0.772368	1.196789
H	-3.604568	-1.243981	-0.532441
H	-2.515954	-2.373726	0.282053
H	-0.115883	3.302670	0.985066
H	-1.258541	3.241326	-0.356399
H	-4.638572	-0.635268	1.656526
H	-4.753970	-2.367032	1.347106
H	-3.556209	-1.763473	2.490730
H	-1.891124	2.364500	2.519404
H	-2.351338	3.901418	1.789816
H	-3.048230	2.408259	1.176655

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	1.846458
S1	C11	1.791759
S2	C11	1.844898
S2	P4	2.070532
S3	P4	1.925024
P4	O5	1.607464
P4	O6	1.599727
O5	C12	1.439083
O6	C13	1.443801
C7	C10	1.522165
C7	C8	1.521799
C7	C9	1.526816
C8	H17	1.092794
C8	H18	1.090758
C8	H16	1.090457
C9	H21	1.091647
C9	H19	1.091314
C9	H20	1.091949
C10	H23	1.090174
C10	H24	1.088746
C10	H22	1.093160
C11	H25	1.088985
C11	H26	1.087520
C12	H28	1.092566
C12	H27	1.092938
C12	C14	1.506338
C13	H30	1.091942
C13	H29	1.088835
C13	C15	1.507912
C14	H33	1.090392
C14	H31	1.090655
C14	H32	1.090456
C15	H36	1.090354
C15	H34	1.090117
C15	H35	1.090879

Solvation input


CPCM Dielectric	-0.01730742Eh
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	-2042.20062352	Eh
Nuclear Repulsion	1698.46841550	Eh
Electronic Energy	-3740.66903902	Eh
One Electron Energy	-6191.80438740	Eh
Two Electron Energy	2451.13534838	Eh
Potential Energy	-4079.14963479	Eh
Kinetic Energy	2036.94901127	Eh
Virial Ratio	2.00257818
Dispersion correction	-0.018157916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.50725	-8.23575	0.27149
y	6.27918	-5.97329	0.30590
z	17.07881	-14.97929	2.09952
μ [Debye]			5.43687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20062352	Eh
Final Single Point Energy	-2042.21878143
CPCM Dielectric	-0.01730742	Eh
Nuclear Repulsion	1698.4684155	Eh
Dispersion correction	-0.018157916	Eh

Report data

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