Terbufos_CONF52_octanol

Title:	Terbufos_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391284
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_CONF52_octanol
S	2.106241	-0.029555	-0.925024
S	-0.231554	-0.806193	0.937997
S	-1.823192	-0.162169	-2.003349
P	-1.731036	0.217874	-0.115745
O	-3.020960	-0.088955	0.771974
O	-1.603947	1.759548	0.289664
C	3.557143	-0.243173	0.197572
C	4.441287	0.962701	-0.104546
C	3.143013	-0.233660	1.660939
C	4.288942	-1.533504	-0.146499
C	0.939245	-1.280790	-0.379858
C	-3.954749	-1.138646	0.458100
C	-0.547181	2.588059	-0.233621
C	-3.415944	-2.521817	0.731616
C	0.411023	2.979645	0.861696
H	5.360366	0.898241	0.481943
H	4.727917	1.006259	-1.157092
H	3.946991	1.900830	0.152865
H	2.531261	-1.097185	1.926229
H	2.590653	0.668509	1.923469
H	4.036449	-0.274305	2.289387
H	5.164347	-1.648617	0.497862
H	3.661909	-2.414243	0.004061
H	4.630385	-1.536496	-1.181955
H	0.362862	-1.603925	-1.246832
H	1.459113	-2.160049	0.001591
H	-4.818258	-0.931225	1.088330
H	-4.270787	-1.042363	-0.582685
H	-0.020268	2.078863	-1.043761
H	-1.033533	3.463967	-0.663551
H	-2.607157	-2.792393	0.053095
H	-3.060264	-2.622751	1.756975
H	-4.222603	-3.241628	0.585434
H	1.164488	3.654014	0.452175
H	-0.097341	3.501139	1.673364
H	0.927340	2.111744	1.270636

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	1.846881
S1	C11	1.795738
S2	P4	2.099412
S2	C11	1.825583
S3	P4	1.927686
P4	O6	1.599146
P4	O5	1.595648
O5	C12	1.439559
O6	C13	1.441184
C7	C8	1.525489
C7	C9	1.520867
C7	C10	1.522783
C8	H17	1.091745
C8	H18	1.091181
C8	H16	1.092168
C9	H20	1.089923
C9	H21	1.093081
C9	H19	1.091006
C10	H23	1.091577
C10	H24	1.090303
C10	H22	1.093063
C11	H26	1.090350
C11	H25	1.090081
C12	H28	1.091963
C12	H27	1.088973
C12	C14	1.509399
C13	H29	1.092357
C13	H30	1.090226
C13	C15	1.507055
C14	H33	1.090961
C14	H32	1.089980
C14	H31	1.089834
C15	H36	1.089526
C15	H35	1.090502
C15	H34	1.090959

Solvation input


CPCM Dielectric	-0.01699163Eh
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	-2042.19713369	Eh
Nuclear Repulsion	1720.37737181	Eh
Electronic Energy	-3762.57450550	Eh
One Electron Energy	-6236.05874950	Eh
Two Electron Energy	2473.48424400	Eh
Potential Energy	-4079.16328313	Eh
Kinetic Energy	2036.96614944	Eh
Virial Ratio	2.00256803
Dispersion correction	-0.018678947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.57661	-19.39147	1.18515
y	-1.72510	1.10914	-0.61596
z	8.30290	-7.19654	1.10636
μ [Debye]			4.40840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19713369	Eh
Final Single Point Energy	-2042.21581264
CPCM Dielectric	-0.01699163	Eh
Nuclear Repulsion	1720.37737181	Eh
Dispersion correction	-0.018678947	Eh

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