Terbufos_CONF534_octanol

Title:	Terbufos_CONF534_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391274
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_CONF534_octanol
S	2.977349	0.587611	0.912694
S	0.525775	0.722612	-0.816694
S	-2.493391	0.424769	-2.154248
P	-1.460804	0.186384	-0.547786
O	-1.328225	-1.302933	0.022114
O	-1.964221	0.972215	0.759071
C	3.462647	-1.114965	0.368164
C	2.486203	-2.164744	0.873644
C	3.583130	-1.175839	-1.149618
C	4.834455	-1.322287	1.005536
C	1.186098	0.611499	0.895356
C	-2.432917	-2.230839	0.021901
C	-2.678574	2.220143	0.688029
C	-3.482797	-1.907750	1.056802
C	-1.808018	3.380653	0.273095
H	1.510430	-2.092022	0.391371
H	2.880128	-3.157866	0.644734
H	2.343497	-2.107408	1.953870
H	4.280423	-0.426635	-1.526144
H	2.622812	-1.020992	-1.640677
H	3.954114	-2.158920	-1.451926
H	4.777843	-1.330619	2.094532
H	5.245947	-2.280689	0.681889
H	5.545226	-0.548055	0.708648
H	0.768656	-0.251193	1.410067
H	0.893506	1.507187	1.442232
H	-2.867871	-2.271711	-0.979117
H	-1.975566	-3.197776	0.225633
H	-3.528669	2.109727	0.011699
H	-3.069683	2.370545	1.693444
H	-4.202463	-2.727012	1.090024
H	-3.049327	-1.805571	2.051802
H	-4.036432	-0.998880	0.819814
H	-2.393044	4.298595	0.345101
H	-0.939290	3.488822	0.923098
H	-1.465531	3.291255	-0.757739

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	1.791494
S1	C7	1.852240
S2	C11	1.838338
S2	P4	2.075174
S3	P4	1.924522
P4	O5	1.600134
P4	O6	1.605875
O5	C12	1.442690
O6	C13	1.439678
C7	C9	1.523773
C7	C8	1.520194
C7	C10	1.526788
C8	H18	1.091119
C8	H16	1.090875
C8	H17	1.092643
C9	H19	1.090548
C9	H20	1.089645
C9	H21	1.093374
C10	H22	1.090498
C10	H23	1.092066
C10	H24	1.092142
C11	H26	1.089468
C11	H25	1.087852
C12	H28	1.088873
C12	H27	1.092196
C12	C14	1.509190
C13	H30	1.089241
C13	C15	1.508914
C13	H29	1.091914
C14	H32	1.090120
C14	H33	1.090284
C14	H31	1.090969
C15	H36	1.089912
C15	H34	1.090898
C15	H35	1.090364

Solvation input


CPCM Dielectric	-0.01679505Eh
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	-2042.19892696	Eh
Nuclear Repulsion	1696.74838756	Eh
Electronic Energy	-3738.94731452	Eh
One Electron Energy	-6188.52257124	Eh
Two Electron Energy	2449.57525673	Eh
Potential Energy	-4079.15243699	Eh
Kinetic Energy	2036.95351003	Eh
Virial Ratio	2.00257513
Dispersion correction	-0.018028662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83296	-8.06684	-0.23388
y	-9.10043	8.28893	-0.81151
z	10.83391	-9.03014	1.80377
μ [Debye]			5.06247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19892696	Eh
Final Single Point Energy	-2042.21695562
CPCM Dielectric	-0.01679505	Eh
Nuclear Repulsion	1696.74838756	Eh
Dispersion correction	-0.018028662	Eh

Report data

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