Terbufos_CONF144_octanol

Title:	Terbufos_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391525
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_CONF144_octanol
S	1.741065	-1.540094	-0.665605
S	0.838779	1.339094	0.099240
S	-1.642558	0.142118	-1.910298
P	-1.199343	1.000533	-0.241522
O	-1.752082	0.313673	1.097035
O	-1.732034	2.491116	-0.028619
C	3.181994	-1.687321	0.482038
C	4.415913	-1.004986	-0.088670
C	2.850795	-1.135519	1.861869
C	3.413022	-3.194338	0.567209
C	1.637890	0.199668	-1.085752
C	-1.287406	-0.956497	1.587298
C	-3.009772	2.940923	-0.522159
C	-2.000554	-2.127386	0.957517
C	-4.177667	2.332758	0.215224
H	4.638648	-1.348360	-1.099524
H	4.319135	0.081500	-0.108758
H	5.280459	-1.231158	0.540267
H	3.699143	-1.290654	2.534005
H	1.985629	-1.636799	2.297525
H	2.643501	-0.065781	1.838759
H	3.686680	-3.619776	-0.399415
H	4.228772	-3.398476	1.263996
H	2.530840	-3.722795	0.934258
H	2.624425	0.627056	-1.262615
H	1.094346	0.260257	-2.028827
H	-0.206627	-1.037974	1.441843
H	-1.472739	-0.925676	2.660771
H	-2.987321	4.021130	-0.386179
H	-3.072890	2.739790	-1.593662
H	-1.762849	-2.233127	-0.099546
H	-1.684928	-3.040653	1.464315
H	-3.082649	-2.044258	1.064708
H	-4.280418	1.265029	0.019892
H	-4.100252	2.486922	1.291659
H	-5.094291	2.816602	-0.124950

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	1.847982
S1	C11	1.792747
S2	C11	1.827861
S2	P4	2.093964
S3	P4	1.928245
P4	O6	1.597162
P4	O5	1.602820
O5	C12	1.438615
O6	C13	1.441708
C7	C10	1.527000
C7	C8	1.521133
C7	C9	1.522535
C8	H18	1.092774
C8	H17	1.090973
C8	H16	1.090570
C9	H19	1.093402
C9	H21	1.089883
C9	H20	1.090683
C10	H24	1.091896
C10	H23	1.092077
C10	H22	1.090985
C11	H25	1.089584
C11	H26	1.090184
C12	H27	1.093562
C12	H28	1.089790
C12	C14	1.508703
C13	H29	1.088964
C13	H30	1.092043
C13	C15	1.509164
C14	H31	1.088608
C14	H33	1.090564
C14	H32	1.091110
C15	H35	1.090171
C15	H34	1.090302
C15	H36	1.090882

Solvation input


CPCM Dielectric	-0.01622633Eh
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	-2042.19576092	Eh
Nuclear Repulsion	1716.94891222	Eh
Electronic Energy	-3759.14467313	Eh
One Electron Energy	-6229.37953292	Eh
Two Electron Energy	2470.23485979	Eh
Potential Energy	-4079.15553933	Eh
Kinetic Energy	2036.95977841	Eh
Virial Ratio	2.00257049
Dispersion correction	-0.018350214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99730	-8.14728	0.85002
y	-11.90111	11.82241	-0.07869
z	10.68017	-9.51440	1.16577
μ [Debye]			3.67265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19576092	Eh
Final Single Point Energy	-2042.21411113
CPCM Dielectric	-0.01622633	Eh
Nuclear Repulsion	1716.94891222	Eh
Dispersion correction	-0.018350214	Eh

Report data

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