Terbufos_CONF533_octanol

Title:	Terbufos_CONF533_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391275
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_CONF533_octanol
S	3.028748	0.772077	0.515007
S	0.456503	0.497252	-1.031235
S	-2.652191	-0.176274	-2.001978
P	-1.493823	0.040498	-0.480303
O	-1.277207	-1.237756	0.455649
O	-1.925925	1.144110	0.601703
C	3.451817	-1.031135	0.427791
C	3.511092	-1.486986	-1.024724
C	4.839916	-1.117436	1.058565
C	2.464725	-1.873110	1.218528
C	1.239338	0.854141	0.594089
C	-2.354091	-2.129198	0.809351
C	-2.636162	2.343270	0.247107
C	-3.357355	-1.515836	1.755961
C	-1.781270	3.344098	-0.492475
H	4.226723	-0.897555	-1.599078
H	3.825665	-2.532855	-1.074007
H	2.540793	-1.410096	-1.514594
H	4.822988	-0.838829	2.112990
H	5.562938	-0.475793	0.550105
H	5.209689	-2.142841	0.986907
H	1.472363	-1.882451	0.766752
H	2.813829	-2.908021	1.238714
H	2.371913	-1.536334	2.252308
H	0.842708	0.191890	1.360432
H	1.002207	1.879029	0.876631
H	-2.841007	-2.481275	-0.102752
H	-1.858235	-2.980553	1.273015
H	-3.519828	2.078565	-0.337521
H	-2.976601	2.754178	1.196683
H	-4.047046	-2.295702	2.080510
H	-2.876162	-1.106608	2.644392
H	-3.950696	-0.732606	1.284532
H	-0.878258	3.597025	0.064391
H	-1.492687	2.989399	-1.482162
H	-2.356005	4.261204	-0.628388

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	1.793036
S1	C7	1.854230
S2	C11	1.838988
S2	P4	2.077480
S3	P4	1.924656
P4	O6	1.604808
P4	O5	1.599019
O5	C12	1.442031
O6	C13	1.438110
C7	C9	1.527135
C7	C8	1.523520
C7	C10	1.519387
C8	H17	1.093264
C8	H18	1.089663
C8	H16	1.090614
C9	H19	1.090743
C9	H20	1.092245
C9	H21	1.092393
C10	H23	1.092393
C10	H24	1.091207
C10	H22	1.090400
C11	H26	1.089246
C11	H25	1.087738
C12	H28	1.088881
C12	H27	1.092235
C12	C14	1.509577
C13	H30	1.089238
C13	C15	1.509794
C13	H29	1.092119
C14	H32	1.090103
C14	H33	1.089839
C14	H31	1.090503
C15	H34	1.090643
C15	H35	1.090216
C15	H36	1.090814

Solvation input


CPCM Dielectric	-0.01668933Eh
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	-2042.19869470	Eh
Nuclear Repulsion	1699.73432398	Eh
Electronic Energy	-3741.93301868	Eh
One Electron Energy	-6194.45799408	Eh
Two Electron Energy	2452.52497540	Eh
Potential Energy	-4079.15043855	Eh
Kinetic Energy	2036.95174385	Eh
Virial Ratio	2.00257588
Dispersion correction	-0.018199484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.55696	-8.65942	-0.10246
y	-5.93805	5.67234	-0.26571
z	12.47431	-10.49681	1.97750
μ [Debye]			5.07826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1986947	Eh
Final Single Point Energy	-2042.21689419
CPCM Dielectric	-0.01668933	Eh
Nuclear Repulsion	1699.73432398	Eh
Dispersion correction	-0.018199484	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License