Terbufos_CONF31_octanol

Title:	Terbufos_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391400
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_CONF31_octanol
S	1.850428	-1.435137	-0.588937
S	0.403906	1.176743	0.191333
S	-1.766910	0.526992	-2.352471
P	-1.444344	0.446686	-0.457295
O	-1.593573	-1.044417	0.082681
O	-2.414381	1.289181	0.498210
C	3.303905	-1.388949	0.546812
C	4.535573	-0.897031	-0.201225
C	3.030686	-0.522587	1.767134
C	3.490945	-2.843384	0.968510
C	1.523803	0.292396	-0.951769
C	-1.343593	-1.462190	1.439680
C	-3.080370	2.500705	0.091490
C	-2.629393	-1.595391	2.217700
C	-2.164243	3.699268	0.096551
H	4.422452	0.129064	-0.555489
H	5.403678	-0.910905	0.462793
H	4.760790	-1.527792	-1.061550
H	2.914139	0.531106	1.510791
H	3.876465	-0.590368	2.456319
H	2.136137	-0.843200	2.301209
H	4.361130	-2.923890	1.623400
H	2.626689	-3.220801	1.517488
H	3.663626	-3.498048	0.112219
H	2.445622	0.874244	-0.968431
H	1.099850	0.351115	-1.955520
H	-0.837096	-2.423047	1.357392
H	-0.653176	-0.773254	1.930795
H	-3.528667	2.353800	-0.893090
H	-3.887633	2.626538	0.811468
H	-2.403990	-2.011823	3.200467
H	-3.121315	-0.635343	2.369884
H	-3.328251	-2.271886	1.724926
H	-1.394837	3.632928	-0.672978
H	-2.755692	4.593113	-0.106337
H	-1.680547	3.833516	1.064425

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	1.845171
S1	C11	1.795188
S2	C11	1.828366
S2	P4	2.090390
S3	P4	1.924108
P4	O5	1.592869
P4	O6	1.601174
O5	C12	1.441690
O6	C13	1.441094
C7	C8	1.522678
C7	C10	1.525842
C7	C9	1.521321
C8	H16	1.091407
C8	H18	1.090294
C8	H17	1.093032
C9	H19	1.090671
C9	H20	1.093120
C9	H21	1.090067
C10	H22	1.092055
C10	H23	1.091219
C10	H24	1.091622
C11	H25	1.090218
C11	H26	1.091192
C12	H27	1.089292
C12	H28	1.092018
C12	C14	1.508754
C13	C15	1.508598
C13	H29	1.091764
C13	H30	1.088979
C14	H33	1.090355
C14	H31	1.090896
C14	H32	1.089422
C15	H36	1.090305
C15	H35	1.090841
C15	H34	1.090212

Solvation input


CPCM Dielectric	-0.01890600Eh
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	-2042.19916927	Eh
Nuclear Repulsion	1712.72129208	Eh
Electronic Energy	-3754.92046135	Eh
One Electron Energy	-6220.77423807	Eh
Two Electron Energy	2465.85377672	Eh
Potential Energy	-4079.15628404	Eh
Kinetic Energy	2036.95711477	Eh
Virial Ratio	2.00257347
Dispersion correction	-0.017912299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.39338	-13.23676	1.15663
y	-2.74632	3.34941	0.60309
z	16.04302	-13.87911	2.16390
μ [Debye]			6.42224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19916927	Eh
Final Single Point Energy	-2042.21708157
CPCM Dielectric	-0.018906	Eh
Nuclear Repulsion	1712.72129208	Eh
Dispersion correction	-0.017912299	Eh

Report data

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