Terbufos_CONF370_octanol

Title:	Terbufos_CONF370_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391360
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_CONF370_octanol
S	1.751817	-1.233734	-0.852514
S	0.739504	1.340965	0.537881
S	-1.345052	1.444425	-2.171519
P	-1.147222	1.033436	-0.302470
O	-1.572120	-0.483322	-0.026323
O	-1.944318	1.937401	0.752443
C	3.086510	-1.786059	0.293843
C	2.863393	-1.261062	1.704096
C	2.976937	-3.307998	0.274916
C	4.447028	-1.354041	-0.234721
C	1.783885	0.557848	-0.742744
C	-1.562134	-1.075979	1.286205
C	-3.202162	2.566606	0.438068
C	-1.504705	-2.572454	1.129921
C	-4.343209	1.583774	0.365878
H	1.879986	-1.535474	2.087196
H	3.615400	-1.685587	2.374294
H	2.960354	-0.176327	1.762789
H	3.107949	-3.714007	-0.729888
H	2.014339	-3.650736	0.657994
H	3.756911	-3.737729	0.906835
H	4.554184	-0.268416	-0.261153
H	5.237291	-1.735862	0.416341
H	4.626223	-1.735756	-1.240024
H	2.792150	0.926085	-0.552384
H	1.482042	0.956775	-1.711702
H	-0.700888	-0.719562	1.855609
H	-2.466490	-0.772299	1.816227
H	-3.359379	3.285503	1.240353
H	-3.101548	3.121935	-0.496251
H	-2.358419	-2.952419	0.568992
H	-0.589565	-2.882369	0.626469
H	-1.523008	-3.036274	2.116648
H	-4.234549	0.885454	-0.464251
H	-4.447053	1.017556	1.291558
H	-5.271360	2.134252	0.209394

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	1.795228
S1	C7	1.844072
S2	C11	1.828662
S2	P4	2.088181
S3	P4	1.923900
P4	O6	1.601673
P4	O5	1.599172
O5	C12	1.440164
O6	C13	1.441146
C7	C9	1.525996
C7	C10	1.522179
C7	C8	1.521255
C8	H16	1.090485
C8	H18	1.090640
C8	H17	1.093115
C9	H19	1.091622
C9	H20	1.091244
C9	H21	1.091948
C10	H22	1.091221
C10	H23	1.092788
C10	H24	1.090161
C11	H25	1.090153
C11	H26	1.090473
C12	C14	1.505709
C12	H28	1.091332
C12	H27	1.092245
C13	C15	1.507700
C13	H29	1.088665
C13	H30	1.091543
C14	H33	1.090456
C14	H32	1.089492
C14	H31	1.089882
C15	H35	1.090078
C15	H36	1.090402
C15	H34	1.090216

Solvation input


CPCM Dielectric	-0.01973141Eh
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	-2042.19976842	Eh
Nuclear Repulsion	1718.74805156	Eh
Electronic Energy	-3760.94781998	Eh
One Electron Energy	-6232.87478877	Eh
Two Electron Energy	2471.92696879	Eh
Potential Energy	-4079.17228088	Eh
Kinetic Energy	2036.97251246	Eh
Virial Ratio	2.00256619
Dispersion correction	-0.018651703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.92790	-7.44798	0.47992
y	-16.78461	16.21886	-0.56575
z	12.74898	-10.58118	2.16780
μ [Debye]			5.82386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19976842	Eh
Final Single Point Energy	-2042.21842012
CPCM Dielectric	-0.01973141	Eh
Nuclear Repulsion	1718.74805156	Eh
Dispersion correction	-0.018651703	Eh

Report data

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